From 3454e1fce5b6c5a2e4b6b44c0421d3571d39edc2 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 13 Feb 2024 00:45:08 -0500 Subject: [PATCH 01/38] update pod --- src/KOKKOS/pair_pod_kokkos.cpp | 1785 ++++++++++++ src/KOKKOS/pair_pod_kokkos.h | 231 ++ src/ML-POD/compute_pod_atom.cpp | 274 ++ src/ML-POD/compute_pod_atom.h | 61 + src/ML-POD/compute_pod_global.cpp | 279 ++ src/ML-POD/compute_pod_global.h | 60 + src/ML-POD/compute_pod_local.cpp | 276 ++ src/ML-POD/compute_pod_local.h | 60 + src/ML-POD/compute_podd_atom.cpp | 275 ++ src/ML-POD/compute_podd_atom.h | 61 + src/ML-POD/eapod.cpp | 4201 +++++++++++++++++++++++++++++ src/ML-POD/eapod.h | 225 ++ src/ML-POD/fitpod_command.cpp | 1219 ++++++--- src/ML-POD/fitpod_command.h | 127 +- src/ML-POD/mlpod.cpp | 3714 ------------------------- src/ML-POD/mlpod.h | 308 --- src/ML-POD/pair_pod.cpp | 1649 +++++++++-- src/ML-POD/pair_pod.h | 134 +- 18 files changed, 10261 insertions(+), 4678 deletions(-) create mode 100644 src/KOKKOS/pair_pod_kokkos.cpp create mode 100644 src/KOKKOS/pair_pod_kokkos.h create mode 100644 src/ML-POD/compute_pod_atom.cpp create mode 100644 src/ML-POD/compute_pod_atom.h create mode 100644 src/ML-POD/compute_pod_global.cpp create mode 100644 src/ML-POD/compute_pod_global.h create mode 100644 src/ML-POD/compute_pod_local.cpp create mode 100644 src/ML-POD/compute_pod_local.h create mode 100644 src/ML-POD/compute_podd_atom.cpp create mode 100644 src/ML-POD/compute_podd_atom.h create mode 100644 src/ML-POD/eapod.cpp create mode 100644 src/ML-POD/eapod.h delete mode 100644 src/ML-POD/mlpod.cpp delete mode 100644 src/ML-POD/mlpod.h diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp new file mode 100644 index 0000000000..31962f6a2f --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -0,0 +1,1785 @@ +// clang-format off +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + aE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include "eapod.h" +#include "pair_pod_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" +#include "neigh_request.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using MathSpecial::powint; + +enum{FS,FS_SHIFTEDSCALED}; + +/* ---------------------------------------------------------------------- */ + +template +PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + ni = 0; + nimax = 0; + nij = 0; + nijmax = 0; + atomBlockSize = 2048; + nAtomBlocks = 0; + timing = 1; + for (int i=0; i<100; i++) comptime[i] = 0; + + host_flag = (execution_space == Host); +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +template +PairPODKokkos::~PairPODKokkos() +{ + if (timing == 1) { + printf("\n begin timing \n"); + for (int i=0; i<10; i++) printf("%g ", comptime[i]); + printf("\n"); + for (int i=10; i<20; i++) printf("%g ", comptime[i]); + printf("\n"); + for (int i=20; i<30; i++) printf("%g ", comptime[i]); + printf("\n end timing \n"); + } + + if (copymode) return; + + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::init_style() +{ + if (host_flag) { + if (lmp->kokkos->nthreads > 1) + error->all(FLERR,"Pair style pod/kk can currently only run on a single " + "CPU thread"); + + PairPOD::init_style(); + return; + } + + if (atom->tag_enable == 0) error->all(FLERR, "Pair style POD requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style POD requires newton pair on"); + + // neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->add_request(this, NeighConst::REQ_FULL); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) + error->all(FLERR,"Must use half neighbor list style with pair pace/kk"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::init_one(int i, int j) +{ + double cutone = PairPOD::init_one(i,j); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; + k_cutsq.template modify(); + + return cutone; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::coeff(int narg, char **arg) +{ + if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + + PairPOD::coeff(narg,arg); // create a PairPOD object + + copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class + + int n = atom->ntypes + 1; + MemKK::realloc_kokkos(d_map, "pair_pod:map", n); + + MemKK::realloc_kokkos(k_cutsq, "pair_pod:cutsq", n, n); + d_cutsq = k_cutsq.template view(); + + MemKK::realloc_kokkos(k_scale, "pair_pod:scale", n, n); + d_scale = k_scale.template view(); + + // Set up element lists + + auto h_map = Kokkos::create_mirror_view(d_map); + + for (int i = 1; i <= atom->ntypes; i++) + h_map(i) = map[i]; + + Kokkos::deep_copy(d_map,h_map); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairPODKokkos::allocate() +{ + PairPOD::allocate(); +} + +template +struct FindMaxNumNeighs { + typedef DeviceType device_type; + NeighListKokkos k_list; + + FindMaxNumNeighs(NeighListKokkos* nl): k_list(*nl) {} + ~FindMaxNumNeighs() {k_list.copymode = 1;} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& ii, int& max_neighs) const { + const int i = k_list.d_ilist[ii]; + const int num_neighs = k_list.d_numneigh[i]; + if (max_neighs +void PairPODKokkos::compute(int eflag_in, int vflag_in) +{ +// if (host_flag) { +// atomKK->sync(Host,X_MASK|TYPE_MASK); +// PairPOD::compute(eflag_in,vflag_in); +// atomKK->modified(Host,F_MASK); +// return; +// } + + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + copymode = 1; + int newton_pair = force->newton_pair; + if (newton_pair == false) + error->all(FLERR,"PairPODKokkos requires 'newton on'"); + + atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + //k_cutsq.template sync(); + + maxneigh = 0; + if (host_flag) { + inum = list->inum; + d_numneigh = typename ArrayTypes::t_int_1d("pair_pod:numneigh",inum); + for (int i=0; inumneigh[i]; + d_ilist = typename ArrayTypes::t_int_1d("pair_pod:ilist",inum); + for (int i=0; iilist[i]; + + int maxn = 0; + for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; + MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",inum,maxn); + for (int i=0; iilist[i]; + int m = list->numneigh[gi]; + if (maxneighfirstneigh[gi][l]; + } + } + } + else { + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + inum = list->inum; + int maxneighs; + Kokkos::parallel_reduce("PairPODKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Max(maxneighs)); + maxneigh = maxneighs; + } + + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); + + int nmax = 0; + for (int block=0; block(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // obtain the neighbors within rcut + NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + + // compute atomic energy and force for the current atom block + begin = std::chrono::high_resolution_clock::now(); + blockatomenergyforce(ni, nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + + // tally atomic energy to global energy + tallyenergy(gi1, ni); + + // tally atomic force to global force + tallyforce(nij); + + // tally atomic stress + if (vflag) { + tallystress(nij); + } + //savedatafordebugging(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + atomKK->modified(execution_space,F_MASK); + + copymode = 0; +} + +template +void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) +{ + nelements = podptr->nelements; // number of elements + onebody = podptr->onebody; // one-body descriptors + besseldegree = podptr->besseldegree; // degree of Bessel functions + inversedegree = podptr->inversedegree; // degree of inverse functions + nbesselpars = podptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = podptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = podptr->ns; // number of snapshots for radial basis functions + nl1 = podptr->nl1; // number of one-body descriptors + nl2 = podptr->nl2; // number of two-body descriptors + nl3 = podptr->nl3; // number of three-body descriptors + nl4 = podptr->nl4; // number of four-body descriptors + nl23 = podptr->nl23; // number of two-body x three-body descriptors + nl33 = podptr->nl33; // number of three-body x three-body descriptors + nl34 = podptr->nl34; // number of three-body x four-body descriptors + nl44 = podptr->nl44; // number of four-body x four-body descriptors + n23 = podptr->n23; + n32 = podptr->n32; + nl = podptr->nl; // number of local descriptors + nrbf2 = podptr->nrbf2; + nrbf3 = podptr->nrbf3; + nrbf4 = podptr->nrbf4; + nrbfmax = podptr->nrbfmax; // number of radial basis functions + nabf3 = podptr->nabf3; // number of three-body angular basis functions + nabf4 = podptr->nabf4; // number of four-body angular basis functions + K3 = podptr->K3; // number of three-body monomials + K4 = podptr->K4; // number of four-body monomials + Q4 = podptr->Q4; // number of four-body monomial coefficients + nClusters = podptr->nClusters; // number of environment clusters + nComponents = podptr->nComponents; // number of principal components + Mdesc = podptr->Mdesc; // number of base descriptors + + rin = podptr->rin; + rcut = podptr->rcut; + rmax = rcut - rin; + + MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); + auto h_besselparams = Kokkos::create_mirror_view(besselparams); + h_besselparams[0] = podptr->besselparams[0]; + h_besselparams[1] = podptr->besselparams[1]; + h_besselparams[2] = podptr->besselparams[2]; + Kokkos::deep_copy(besselparams, h_besselparams); + + MemKK::realloc_kokkos(elemindex, "pair_pod:elemindex", nelements*nelements); + auto h_elemindex = Kokkos::create_mirror_view(elemindex); + for (int i=0; ielemindex[i]; + Kokkos::deep_copy(elemindex, h_elemindex); + + MemKK::realloc_kokkos(Phi, "pair_pod:Phi", ns*ns); + auto h_Phi = Kokkos::create_mirror_view(Phi); + for (int i=0; iPhi[i]; + Kokkos::deep_copy(Phi, h_Phi); + + MemKK::realloc_kokkos(coefficients, "pair_pod:coefficients", nCoeffPerElement * nelements); + auto h_coefficients = Kokkos::create_mirror_view(coefficients); + for (int i=0; icoeff[i]; + Kokkos::deep_copy(coefficients, h_coefficients); + + if (nClusters > 1) { + MemKK::realloc_kokkos(Proj, "pair_pod:Proj", Mdesc * nComponents * nelements); + auto h_Proj = Kokkos::create_mirror_view(Proj); + for (int i=0; iProj[i]; + Kokkos::deep_copy(Proj, h_Proj); + + MemKK::realloc_kokkos(Centroids, "pair_pod:Centroids", nClusters * nComponents * nelements); + auto h_Centroids = Kokkos::create_mirror_view(Centroids); + for (int i=0; iCentroids[i]; + Kokkos::deep_copy(Centroids, h_Centroids); + } + + MemKK::realloc_kokkos(pn3, "pair_pod:pn3", nabf3+1); // array stores the number of monomials for each degree + MemKK::realloc_kokkos(pq3, "pair_pod:pq3", K3*2); // array needed for the recursive computation of the angular basis functions + MemKK::realloc_kokkos(pc3, "pair_pod:pc3", K3); // array needed for the computation of the three-body descriptors + MemKK::realloc_kokkos(pa4, "pair_pod:pa4", nabf4+1); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + MemKK::realloc_kokkos(pb4, "pair_pod:pb4", Q4*3); // array stores the indices of the monomials needed for the computation of the angular basis functions + MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors + + auto h_pn3 = Kokkos::create_mirror_view(pn3); + for (int i=0; ipn3[i]; + Kokkos::deep_copy(pn3, h_pn3); + + auto h_pq3 = Kokkos::create_mirror_view(pq3); + for (int i = 0; i < K3*2; i++) h_pq3[i] = podptr->pq3[i]; + Kokkos::deep_copy(pq3, h_pq3); + + auto h_pc3 = Kokkos::create_mirror_view(pc3); + for (int i = 0; i < K3; i++) h_pc3[i] = podptr->pc3[i]; + Kokkos::deep_copy(pc3, h_pc3); + + auto h_pa4 = Kokkos::create_mirror_view(pa4); + for (int i = 0; i < nabf4+1; i++) h_pa4[i] = podptr->pa4[i]; + Kokkos::deep_copy(pa4, h_pa4); + + auto h_pb4 = Kokkos::create_mirror_view(pb4); + for (int i = 0; i < Q4*3; i++) h_pb4[i] = podptr->pb4[i]; + Kokkos::deep_copy(pb4, h_pb4); + + auto h_pc4 = Kokkos::create_mirror_view(pc4); + for (int i = 0; i < Q4; i++) h_pc4[i] = podptr->pc4[i]; + Kokkos::deep_copy(pc4, h_pc4); + + MemKK::realloc_kokkos(ind23, "pair_pod:ind23", n23); + MemKK::realloc_kokkos(ind32, "pair_pod:ind32", n32); + MemKK::realloc_kokkos(ind33l, "pair_pod:ind33l", nl33); + MemKK::realloc_kokkos(ind33r, "pair_pod:ind33r", nl33); + MemKK::realloc_kokkos(ind34l, "pair_pod:ind34l", nl34); + MemKK::realloc_kokkos(ind34r, "pair_pod:ind34r", nl34); + MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); + MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); + + auto h_ind23 = Kokkos::create_mirror_view(ind23); + for (int i = 0; i < n23; i++) h_ind23[i] = podptr->ind23[i]; + Kokkos::deep_copy(ind23, h_ind23); + + auto h_ind32 = Kokkos::create_mirror_view(ind32); + for (int i = 0; i < n32; i++) h_ind32[i] = podptr->ind32[i]; + Kokkos::deep_copy(ind32, h_ind32); + + auto h_ind33l = Kokkos::create_mirror_view(ind33l); + for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; + Kokkos::deep_copy(ind33l, h_ind33l); + + auto h_ind33r = Kokkos::create_mirror_view(ind33r); + for (int i = 0; i < nl33; i++) h_ind33r[i] = podptr->ind33r[i]; + Kokkos::deep_copy(ind33r, h_ind33r); + + auto h_ind34l = Kokkos::create_mirror_view(ind34l); + for (int i = 0; i < nl34; i++) h_ind34l[i] = podptr->ind34l[i]; + Kokkos::deep_copy(ind34l, h_ind34l); + + auto h_ind34r = Kokkos::create_mirror_view(ind34r); + for (int i = 0; i < nl34; i++) h_ind34r[i] = podptr->ind34r[i]; + Kokkos::deep_copy(ind34r, h_ind34r); + + auto h_ind44l = Kokkos::create_mirror_view(ind44l); + for (int i = 0; i < nl44; i++) h_ind44l[i] = podptr->ind44l[i]; + Kokkos::deep_copy(ind44l, h_ind44l); + + auto h_ind44r = Kokkos::create_mirror_view(ind44r); + for (int i = 0; i < nl44; i++) h_ind44r[i] = podptr->ind44r[i]; + Kokkos::deep_copy(ind44r, h_ind44r); +} + +template +void PairPODKokkos::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +template +int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) +{ + if (intervalSize <= 0) { + printf("Interval size must be a positive integer.\n"); + return -1; + } + + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +template +void PairPODKokkos::grow_atoms(int Ni) +{ + if (Ni > nimax) { + nimax = Ni; + MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); + MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); + MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); + int n = nimax * nelements * K3 * nrbfmax; + if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); + MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); + + Kokkos::deep_copy(numij, 0); + } +} + +template +void PairPODKokkos::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + nijmax = Nij; + MemKK::realloc_kokkos(rij, "pair_pod:r_ij", 3 * nijmax); + MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); + MemKK::realloc_kokkos(idxi, "pair_pod:idxi", nijmax); + MemKK::realloc_kokkos(ai, "pair_pod:ai", nijmax); + MemKK::realloc_kokkos(aj, "pair_pod:aj", nijmax); + MemKK::realloc_kokkos(ti, "pair_pod:ti", nijmax); + MemKK::realloc_kokkos(tj, "pair_pod:tj", nijmax); + MemKK::realloc_kokkos(rbf, "pair_pod:rbf", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfx, "pair_pod:rbfx", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfy, "pair_pod:rbfy", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfz, "pair_pod:rbfz", nijmax * nrbfmax); + int kmax = (K3 > ns) ? K3 : ns; + MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); + MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); + MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); + MemKK::realloc_kokkos(bdd, "pair_pod:bdd", 3 * nijmax * Mdesc); + } +} + +template +int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + + // compute number of pairs for each atom i + Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int jnum = l_numneigh(gi); + int ncount = 0; + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& count) { + int j = l_neighbors(gi,jj); + j &= NEIGHMASK; + double delx = xi0 - l_x(j,0); + double dely = xi1 - l_x(j,1); + double delz = xi2 - l_x(j,2); + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq < l_rcutsq) count++; + },ncount); + + l_numij(i+1) = ncount; + }); + + // accumalative sum + Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) { + if (i > 0) { + update += l_numij(i); + if (final) { + l_numij(i) = update; + } + } + }); + + int total_neighbors = 0; + Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); + + return total_neighbors; +} + +template +void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, + t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + auto l_map = d_map; + auto l_type = type; + + Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int itype = l_map(l_type(gi)) + 1; //map[atomtypes[gi]] + 1; + l_typeai(i) = itype; + int jnum = l_numneigh(gi); + int nij0 = l_numij(i); + Kokkos::parallel_scan(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& offset, bool final) { + int gj = l_neighbors(gi,jj); + gj &= NEIGHMASK; + double delx = l_x(gj,0) - xi0; + double dely = l_x(gj,1) - xi1; + double delz = l_x(gj,2) - xi2; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq >= l_rcutsq) return; + if (final) { + int nij1 = nij0 + offset; + l_rij(nij1 * 3 + 0) = delx; + l_rij(nij1 * 3 + 1) = dely; + l_rij(nij1 * 3 + 2) = delz; + l_idxi(nij1) = i; + l_ai(nij1) = gi; + l_aj(nij1) = gj; + l_ti(nij1) = itype; + l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; + } + offset++; + }); + }); +} + +template +void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) +{ + Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { + double xij1 = l_rij(0+3*n); + double xij2 = l_rij(1+3*n); + double xij3 = l_rij(2+3*n); + + double dij = sqrt(xij1*xij1 + xij2*xij2 + xij3*xij3); + double dr1 = xij1/dij; + double dr2 = xij2/dij; + double dr3 = xij3/dij; + + double r = dij - l_rin; + double y = r/l_rmax; + double y2 = y*y; + + double y3 = 1.0 - y2*y; + double y4 = y3*y3 + 1e-6; + double y5 = sqrt(y4); + double y6 = exp(-1.0/y5); + double y7 = y4*sqrt(y4); + + // Calculate the final cutoff function as y6/exp(-1) + double fcut = y6/exp(-1.0); + + // Calculate the derivative of the final cutoff function + double dfcut = ((3.0/(l_rmax*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7; + + // Calculate fcut/r, fcut/r^2, and dfcut/r + double f1 = fcut/r; + double f2 = f1/r; + double df1 = dfcut/r; + + double alpha = l_besselparams(0); + double t1 = (1.0-exp(-alpha)); + double t2 = exp(-alpha*r/l_rmax); + double x0 = (1.0 - t2)/t1; + double dx0 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(1); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x1 = (1.0 - t2)/t1; + double dx1 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(2); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x2 = (1.0 - t2)/t1; + double dx2 = (alpha/l_rmax)*t2/t1; + + for (int i=0; i +void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) +{ + Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) { + int j = idx / r1; // Calculate column index + int i = idx % r1; // Calculate row index + double sum = 0.0; + for (int k = 0; k < c1; ++k) { + sum += a(i + r1*k) * b(k + c1*j); // Manually calculate the 1D index + } + c(i + r1*j) = sum; // Manually calculate the 1D index for c + }); +} + +template +void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) +{ + Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) { + double x = l_rij(j*3 + 0); + double y = l_rij(j*3 + 1); + double z = l_rij(j*3 + 2); + + double xx = x*x; + double yy = y*y; + double zz = z*z; + double xy = x*y; + double xz = x*z; + double yz = y*z; + + double dij = sqrt(xx + yy + zz); + const double u = x / dij; + const double v = y / dij; + const double w = z / dij; + + double dij3 = dij * dij * dij; + const double dudx = (yy + zz) / dij3; + const double dudy = -xy / dij3; + const double dudz = -xz / dij3; + + const double dvdx = -xy / dij3; + const double dvdy = (xx + zz) / dij3; + const double dvdz = -yz / dij3; + + const double dwdx = -xz / dij3; + const double dwdy = -yz / dij3; + const double dwdz = (xx + yy) / dij3; + + int idxa = j; + l_abf(idxa) = 1.0; + l_abfx(idxa) = 0.0; + l_abfy(idxa) = 0.0; + l_abfz(idxa) = 0.0; + + // Loop over all angular basis functions + for (int n=1; n +void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf3 * l_K3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) { + int k = idx % l_K3; + int temp = idx / l_K3; + int m = temp % l_nrbf3; + int i = temp / l_nrbf3; + int kmi = k + l_K3*m + l_K3*l_nrbf3*i; + + int start = l_numij(i); + int nj = l_numij(i+1)-start; + double sum=0.0; + for (int j=0; j +void PairPODKokkos::twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("TwoBodyDescDeriv", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + int i1 = 3*(n + Nij * m + Nij * l_nrbf2 * (l_tj(n) - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj(n) + Kokkos::atomic_add(&d2(l_idxi(n) + Ni * (m + l_nrbf2 * (l_tj(n) - 1))), l_rbf(i2)); // Add the radial basis function to the corresponding descriptor + dd2(0 + i1) = l_rbfx(i2); // Add the derivative with respect to x to the corresponding descriptor derivative + dd2(1 + i1) = l_rbfy(i2); // Add the derivative with respect to y to the corresponding descriptor derivative + dd2(2 + i1) = l_rbfz(i2); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf3; + int i = idx / l_nrbf3; + int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i; + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int n2 = l_pn3(p + 1); + int nn = n2 - n1; + int ipm = i + Ni * (p + l_nabf3 * m); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + double tmp=0; + for (int q = 0; q < nn; q++) { + tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); + } + d3(ipm + totalIterations * l_nabf3 * k) = tmp; + k += 1; + } + } + } + }); +} + +template +void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, + int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("ThreeBodyDescDeriv1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int baseIdx = 3 * j + 3 * Nij * (p + l_nabf3 * m); // Pre-compute the base index for dd3 + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = 2.0 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + + // Use the pre-computed indices to update dd3 + tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + dd3(baseIdx) = tmp1; + dd3(baseIdx + 1) = tmp2; + dd3(baseIdx + 2) = tmp3; + } + }); + } + else { + int N3 = 3 * Nij * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("ThreeBodyDescDeriv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + int i2 = l_tj(j) - 1; + int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = 3 * j + 3 * Nij * (p + l_nabf3 * m); + for (int i1 = 0; i1 < l_nelements; i1++) { + int c3 = (i1 == i2) ? 2 : 1; + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + double f = c3*l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + int ii = jmp + N3 * l_elemindex(i2 + l_nelements * i1); + dd3(0 + ii) = tmp1; + dd3(1 + ii) = tmp2; + dd3(2 + ii) = tmp3; + } + } + }); + } +} + +template +void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, + t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf4; + int i = idx / l_nrbf4; + int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + double tmp = 0.0; + for (int q = 0; q < nn; q++) { + int c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + tmp += c * l_sumU(idxU + i1 + l_nelements * j1) * l_sumU(idxU + i2 + l_nelements * j2) * l_sumU(idxU + i3 + l_nelements * j3); + } + int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; + d4(i + Ni * kk) = tmp; + k += 1; + } + } + } + } + }); +} + +template +void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) +{ + int totalIterations = l_nrbf4 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("fourbodydescderiv1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + int baseIdxJ = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(baseIdxJ); + double rbfxBase = l_rbfx(baseIdxJ); + double rbfyBase = l_rbfy(baseIdxJ); + double rbfzBase = l_rbfz(baseIdxJ); + + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int kk = p + l_nabf4 * m; + int ii = 3 * Nij * kk; + int baseIdx = 3 * j + ii; + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int c = l_pc4(idxNQ); + int j1 = l_pb4(idxNQ); + int j2 = l_pb4(idxNQ + l_Q4); + int j3 = l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(idxU + j1); + double c2 = l_sumU(idxU + j2); + double c3 = l_sumU(idxU + j3); + double t12 = c * c1 * c2; + double t13 = c * c1 * c3; + double t23 = c * c2 * c3; + + // Pre-calculate commonly used indices + int baseIdxJ3 = j + Nij * j3; // Common index for j3 terms + int baseIdxJ2 = j + Nij * j2; // Common index for j2 terms + int baseIdxJ1 = j + Nij * j1; // Common index for j1 terms + + // Temporary variables to store repeated calculations + double abfBaseJ1 = l_abf(baseIdxJ1); + double abfBaseJ2 = l_abf(baseIdxJ2); + double abfBaseJ3 = l_abf(baseIdxJ3); + // Update dd4 using pre-computed indices + tmp1 += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + + t13 * (l_abfx(baseIdxJ2) * rbfBase + rbfxBase * abfBaseJ2) + + t23 * (l_abfx(baseIdxJ1) * rbfBase + rbfxBase * abfBaseJ1); + tmp2 += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + + t13 * (l_abfy(baseIdxJ2) * rbfBase + rbfyBase * abfBaseJ2) + + t23 * (l_abfy(baseIdxJ1) * rbfBase + rbfyBase * abfBaseJ1); + tmp3 += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + + t13 * (l_abfz(baseIdxJ2) * rbfBase + rbfzBase * abfBaseJ2) + + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); + } + dd4(baseIdx) = tmp1; + dd4(baseIdx + 1) = tmp2; + dd4(baseIdx + 2) = tmp3; + } + }); + } + else { + int N3 = 3*Nij * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbodydescderiv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxM = j + Nij * m; + double rbfM = l_rbf(idxM); + double rbfxM = l_rbfx(idxM); + double rbfyM = l_rbfy(idxM); + double rbfzM = l_rbfz(idxM); + int typej = l_tj(j) - 1; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = 3 * j + 3 * Nij * (p + l_nabf4 * m); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + + int idx1 = i1 + l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx2 = i2 + l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + double c1 = l_sumU(idx1); + double c2 = l_sumU(idx2 ); + double c3 = l_sumU(idx3); + double t12 = c*(c1 * c2); + double t13 = c*(c1 * c3); + double t23 = c*(c2 * c3); + + int idxJ3 = j + Nij * j3; + int idxJ2 = j + Nij * j2; + int idxJ1 = j + Nij * j1; + double abfJ1 = l_abf(idxJ1); + double abfJ2 = l_abf(idxJ2); + double abfJ3 = l_abf(idxJ3); + double abfxJ1 = l_abfx(idxJ1); + double abfxJ2 = l_abfx(idxJ2); + double abfxJ3 = l_abfx(idxJ3); + double abfyJ1 = l_abfy(idxJ1); + double abfyJ2 = l_abfy(idxJ2); + double abfyJ3 = l_abfy(idxJ3); + double abfzJ1 = l_abfz(idxJ1); + double abfzJ2 = l_abfz(idxJ2); + double abfzJ3 = l_abfz(idxJ3); + + // Compute contributions for each condition + if (typej == i3) { + tmp1 += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + tmp2 += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + tmp3 += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + } + if (typej == i2) { + tmp1 += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + tmp2 += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + tmp3 += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + } + if (typej == i1) { + tmp1 += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + tmp2 += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + tmp3 += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + } + } + int baseIdx = jpm + N3 * k; + dd4(0 + baseIdx) = tmp1; + dd4(1 + baseIdx) = tmp2; + dd4(2 + baseIdx) = tmp3; + k += 1; + } + } + } + } + }); + } +} + +template +void PairPODKokkos::fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, + t_pod_1i l_ind32, int l_n23, int l_n32, int Ni) +{ + int totalIterations = l_n32 * l_n23 * Ni; + Kokkos::parallel_for("fourbodydesc23", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; + int temp = idx / Ni; + int i = temp % l_n23; + int j = temp / l_n23; + + int indexDst = n + Ni * i + Ni * l_n23 * j; + int indexSrc2 = n + Ni * l_ind23(i); + int indexSrc3 = n + Ni * l_ind32(j); + d23(indexDst) = d2(indexSrc2) * d3(indexSrc3); + }); +} + +template +void PairPODKokkos::fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, + t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N) +{ + int totalIterations = l_n32 * l_n23 * Ni; + Kokkos::parallel_for("fourbodydescderiv23", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % N; + int temp = idx / N; + int i = temp % l_n23; + int j = temp / l_n23; + + int k = 3 * (n + N * i + N * l_n23 * j); + int k1 = 3 * n + 3 * N * l_ind23(i); + int k2 = 3 * n + 3 * N * l_ind32(i); + int m1 = l_idxi(n) + Ni * l_ind23(i); + int m2 = l_idxi(n) + Ni * l_ind32(i); + dd23(0 + k) = d2(m1) * dd3(0 + k2) + dd2(0 + k1) * d3(m2); + dd23(1 + k) = d2(m1) * dd3(1 + k2) + dd2(1 + k1) * d3(m2); + dd23(2 + k) = d2(m1) * dd3(2 + k2) + dd2(2 + k1) * d3(m2); + }); +} + +template +void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; + int i = idx / Ni; + + d12(n + Ni * i) = d1(n + Ni * ind1(i)) * d2(n + Ni * ind2(i)); + }); +} + +template +void PairPODKokkos::crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, + t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij) +{ + int totalIterations = 3*n12*Nij; + Kokkos::parallel_for("crossdescderiv", totalIterations, KOKKOS_LAMBDA(int idx) { + int d = idx % 3; + int tmp = idx / 3; + int n = tmp % Nij; + int i = tmp / Nij; + int k1 = d + 3 * n + 3 * Nij * ind1(i); + int k2 = d + 3 * n + 3 * Nij * ind2(i); + dd12(idx) = d1(l_idxi(n) + Ni * ind1(i)) * dd2(k2) + dd1(k1) * d2(l_idxi(n) + Ni * ind2(i)); + }); +} + +template +void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) +{ + Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) { + a(i) = 0.0; + }); +} + +template +void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto d23 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl23))); + auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23), Ni * (nl2 + nl3 + nl4 + nl23 + nl33))); + auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); + auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + auto dd2 = Kokkos::subview(bdd, std::make_pair(0, 3 * Nij * nl2)); + auto dd3 = Kokkos::subview(bdd, std::make_pair(3 * Nij * nl2, 3 * Nij * (nl2 + nl3))); + auto dd4 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3), 3 * Nij * (nl2 + nl3 + nl4))); + auto dd23 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4), 3 * Nij * (nl2 + nl3 + nl4 + nl23))); + auto dd33 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33))); + auto dd34 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); + auto dd44 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + + begin = std::chrono::high_resolution_clock::now(); + radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, + besseldegree, inversedegree, nbesselpars, ns, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); + matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); + matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); + matrixMultiply(abfz, Phi, rbfz, Nij, ns, nrbfmax); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(d2, Ni*nl2); + set_array_to_zero(dd2, 3*Nij*nl2); + twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, idxi, tj, nrbfmax, nrbf2, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; + + if ((nl3 > 0) && (Nij>1)) { + begin = std::chrono::high_resolution_clock::now(); + angularbasis(abf, abfx, abfy, abfz, rij, pq3, K3, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); + radialangularsum(sumU, rbf, abf, tj, numij, nelements, nrbf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d3, Ni*nl3); + threebodydesc(d3, sumU, pc3, pn3, nelements, nrbf3, nabf3, K3, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(dd3, 3*Nij*nl3); + threebodydescderiv(dd3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + idxi, tj, pc3, pn3, elemindex, nelements, nrbfmax, nrbf3, nabf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl4 > 0) && (Nij>2)) { + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d4, Ni*nl4); + fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(dd4, 3*Nij*nl4); + fourbodydescderiv(dd4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, + pa4, pb4, pc4, elemindex, nelements, nrbfmax, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl23>0) && (Nij>2)) { + fourbodydesc23(d23, d2, d3, ind23, ind32, n23, n32, Ni); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, ind23, ind32, n23, n32, Ni, Nij); + } + + if ((nl33>0) && (Nij>3)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdescderiv(dd33, d3, d3, dd3, dd3, idxi, ind33l, ind33r, nl33, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl34>0) && (Nij>4)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + crossdescderiv(dd34, d3, d4, dd3, dd4, idxi, ind34l, ind34r, nl34, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[20] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl44>0) && (Nij>5)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + crossdescderiv(dd44, d4, d4, dd4, dd4, idxi, ind44l, ind44r, nl44, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[21] += std::chrono::duration_cast(end-begin).count()/1e6; + } +} + +template +void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto P = abf; + auto cp = abfx; + auto pca = abfy; // Ni*nComponents + auto D = abfz; // Ni*nClusters + auto sumD = rbf; // Ni + + auto proj = Proj; + auto cent = Centroids; + auto cefs = coefficients; + auto tyai = typeai; + + int nCom = nComponents; + int nCls = nClusters; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + int totalIterations = Ni*nCom; + Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int k = idx / Ni; + double sum = 0.0; + int typei = tyai[i]-1; + for (int m = 0; m < nDes; m++) { + sum += proj[k + nCom*m + nCom*nDes*typei] * B[i + Ni*m]; + } + pca[i + Ni*k] = sum; + }); + + totalIterations = Ni*nCls; + Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int j = idx / Ni; + int typei = tyai[i]-1; + double sum = 1e-20; + for (int k = 0; k < nCom; k++) { + double c = cent[k + j * nCom + nCls*nCom*typei]; + double p = pca[i + Ni*k]; + sum += (p - c) * (p - c); + } + D[i + Ni*j] = 1.0 / sum; + }); + + Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { + double sum = 0; + for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; + sumD[i] = sum; + for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; + }); + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int k = 0; k +void PairPODKokkos::blockatomenergyforce(int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // calculate base descriptors and their derivatives with respect to atom coordinates + begin = std::chrono::high_resolution_clock::now(); + blockatom_base_descriptors(bd, bdd, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[22] += std::chrono::duration_cast(end-begin).count()/1e6; + + // local shadow copies of member variables + auto l_coefficients = coefficients; + auto l_typeai = typeai; + auto l_ei = ei; + auto l_fij = fij; + auto l_bd = bd; + auto l_bdd = bdd; + auto l_nCoeffPerElement = nCoeffPerElement; + auto l_Mdesc = Mdesc; + auto l_ti = ti; + auto l_idxi = idxi; + + if (nClusters > 1) { + begin = std::chrono::high_resolution_clock::now(); + auto cb = sumU; + blockatomenv_descriptors(ei, cb, bd, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[25] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + int N3 = 3*Nij; + Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { + int n = idx / 3; + int i = l_idxi[n]; + double f0 = 0.0; + for (int m = 0; m < l_Mdesc; m++) { + f0 += cb(i + Ni*m) * l_bdd(idx + N3*m); + } + l_fij(idx) = f0; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[26] += std::chrono::duration_cast(end-begin).count()/1e6; + + return; + } + + begin = std::chrono::high_resolution_clock::now(); + Kokkos::parallel_for("compute_ei", Ni, KOKKOS_LAMBDA(const int n) { + int nc = l_nCoeffPerElement * (l_typeai(n) - 1); + double sum = l_coefficients(0 + nc); + for (int m = 0; m < l_Mdesc; ++m) { + sum += l_coefficients(1 + m + nc) * l_bd(n + Ni * m); + } + l_ei(n) = sum; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[23] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + int N3 = 3*Nij; + Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { + int n = idx / 3; + int nc = l_nCoeffPerElement * (l_ti(n) - 1); // Assuming ti is a 1-D Kokkos::View + double f0 = 0.0; + for (int m = 0; m < l_Mdesc; m++) { + f0 += l_coefficients(1 + m + nc) * l_bdd(idx + N3*m); + } + l_fij(idx) = f0; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[24] += std::chrono::duration_cast(end-begin).count()/1e6; +} + +template +void PairPODKokkos::tallyforce(int Nij) { + auto l_f = f; + auto l_fij = fij; + auto l_ai = ai; + auto l_aj = aj; + Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { + int im = l_ai(n); + int jm = l_aj(n); + int n3 = 3*n; + double fx = l_fij(n3 + 0); + double fy = l_fij(n3 + 1); + double fz = l_fij(n3 + 2); + Kokkos::atomic_add(&l_f(im, 0), fx); + Kokkos::atomic_add(&l_f(im, 1), fy); + Kokkos::atomic_add(&l_f(im, 2), fz); + Kokkos::atomic_sub(&l_f(jm, 0), fx); + Kokkos::atomic_sub(&l_f(jm, 1), fy); + Kokkos::atomic_sub(&l_f(jm, 2), fz); + }); +} + +template +void PairPODKokkos::tallyenergy(int istart, int Ni) +{ + auto l_ei = ei; + auto l_eatom = d_eatom; + + // For global energy tally + if (eflag_global) { + double local_eng_vdwl = 0.0; + Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) { + update += l_ei(k); + }, local_eng_vdwl); + + // Update global energy on the host after the parallel region + eng_vdwl += local_eng_vdwl; + } + + // For per-atom energy tally + if (eflag_atom) { + Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) { + l_eatom(istart + k) += l_ei(k); + }); + } +} + +template +void PairPODKokkos::tallystress(int Nij) +{ + auto l_fij = fij; + auto l_rij = rij; + auto l_ai = ai; + auto l_aj = aj; + auto l_vatom = d_vatom; + + if (vflag_global) { + for (int j=0; j<3; j++) { + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(j + k3) * l_fij(j + k3); + }, sum); + virial[j] -= sum; + } + + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(1 + k3); + }, sum); + virial[3] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(2 + k3); + }, sum); + virial[4] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(1+k3) * l_fij(2+k3); + }, sum); + virial[5] -= sum; + } + + if (vflag_atom) { + Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) { + int i = l_ai(k); + int j = l_aj(k); + int k3 = 3*k; + double v_local[6]; + v_local[0] = -l_rij(k3) * l_fij(k3 + 0); + v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); + v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); + v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); + v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); + v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); + } + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); + } + + }); + } +} + +template +void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::savedatafordebugging() +{ + saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podkkai.bin", ai, nij, 1); + saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); + saveintmatrix2binfile("podkkti.bin", ti, nij, 1); + saveintmatrix2binfile("podkktj.bin", tj, nij, 1); + saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); + savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podkkabf.bin", abf, kmax, nij); + savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); + savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); + savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); + savematrix2binfile("podkkbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); + savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podkkrij.bin", rij, 3, nij); + savematrix2binfile("podkkfij.bin", fij, 3, nij); + savematrix2binfile("podkkei.bin", ei, ni, 1); + + error->all(FLERR, "Save data and stop the run for debugging"); +} + +/* ---------------------------------------------------------------------- + memory usage of arrays +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::memory_usage() +{ + double bytes = 0; + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairPODKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairPODKokkos; +#endif +} diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h new file mode 100644 index 0000000000..944f6c2a9f --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -0,0 +1,231 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pod/kk,PairPODKokkos); +PairStyle(pod/kk/device,PairPODKokkos); +PairStyle(pod/kk/host,PairPODKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_POD_KOKKOS_H +#define LMP_PAIR_POD_KOKKOS_H + +#include "eapod.h" +#include "pair_pod.h" +#include "kokkos_type.h" +#include "pair_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairPODKokkos : public PairPOD { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + PairPODKokkos(class LAMMPS *); + ~PairPODKokkos() override; + + void compute(int, int) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + //protected: + int inum, maxneigh; + int host_flag; + + int eflag, vflag; + int neighflag; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d d_ilist; + typename AT::t_int_1d d_numneigh; +// typename AT::t_int_1d_randomread d_ilist; +// typename AT::t_int_1d_randomread d_numneigh; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + typedef Kokkos::DualView tdual_fparams; + tdual_fparams k_cutsq, k_scale; + typedef Kokkos::View t_fparams; + t_fparams d_cutsq, d_scale; + typename AT::t_int_1d d_map; + + friend void pair_virial_fdotr_compute(PairPODKokkos*); + + void grow(int, int); + void copy_from_pod_class(EAPOD *podptr); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + void grow_atoms(int Ni); + void grow_pairs(int Nij); + + void allocate() override; + double memory_usage() override; + + typedef Kokkos::View t_pod_1i; + typedef Kokkos::View t_pod_2i; + typedef Kokkos::View t_pod_1d; + typedef Kokkos::View t_pod_2d; + typedef Kokkos::View t_pod_3d3; + + + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks + double comptime[100]; + int timing; + + int ni; // number of atoms i in the current atom block + int nij; // number of pairs (i,j) in the current atom block + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) + + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors + + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + double rcutsq; + + t_pod_1d rij; // (xj - xi) for all pairs (I, J) + t_pod_1d fij; // force for all pairs (I, J) + t_pod_1d ei; // energy for each atom I + t_pod_1i typeai; // types of atoms I only + t_pod_1i numij; // number of pairs (I, J) for each atom I + t_pod_1i idxi; // storing linear indices of atom I for all pairs (I, J) + t_pod_1i ai; // IDs of atoms I for all pairs (I, J) + t_pod_1i aj; // IDs of atoms J for all pairs (I, J) + t_pod_1i ti; // types of atoms I for all pairs (I, J) + t_pod_1i tj; // types of atoms J for all pairs (I, J) + + t_pod_1d besselparams; + t_pod_1d Phi; // eigenvectors matrix ns x ns + t_pod_1d rbf; // radial basis functions nij x nrbfmax + t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfy; // y-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax + t_pod_1d abf; // angular basis functions nij x K3 + t_pod_1d abfx; // x-derivatives of angular basis functions nij x K3 + t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 + t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 + t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + t_pod_1d Proj; // PCA Projection matrix + t_pod_1d Centroids; // centroids of the clusters + t_pod_1d bd; // base descriptors ni x Mdesc + t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc + t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements + t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions + t_pod_1i ind23; // n23 + t_pod_1i ind32; // n32 + t_pod_1i ind33l, ind33r; // nl33 + t_pod_1i ind34l, ind34r; // nl34 + t_pod_1i ind44l, ind44r; // nl44 + t_pod_1i elemindex; + + void set_array_to_zero(t_pod_1d a, int N); + + int NeighborCount(t_pod_1i, double, int, int); + int NeighborCount(t_pod_1i, int); + + void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, + t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); + + void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + + void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); + + void angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); + + void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); + + void twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij); + + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); + + void threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); + + void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, + t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, + int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + + void fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, + t_pod_1i l_ind32, int l_n23, int l_n32, int Ni); + + void fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, + t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N); + + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, + t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij); + + void blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij); + void blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + + void blockatomenergyforce(int Ni, int Nij); + + void tallyforce(int Nij); + + void tallyenergy(int istart, int Ni); + + void tallystress(int Nij); + + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); + void savedatafordebugging(); +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp new file mode 100644 index 0000000000..df29825721 --- /dev/null +++ b/src/ML-POD/compute_pod_atom.cpp @@ -0,0 +1,274 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + //size_array_rows = 1 + 3*atom->natoms; + //size_array_cols = podptr->nCoeffAll; + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + size_peratom_cols = podptr->Mdesc * podptr->nClusters; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODAtom::~ComputePODAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + int numdesc = podptr->Mdesc * podptr->nClusters; + memory->create(pod, nmax, numdesc,"sna/atom:sna"); + array_atom = pod; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int mk = m + Mdesc*k; + pod[i][mk] = pd[k]*bd[m]; + // for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h new file mode 100644 index 0000000000..0dcd46cbba --- /dev/null +++ b/src/ML-POD/compute_pod_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/atom,ComputePODAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_ATOM_H +#define LMP_COMPUTE_POD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODAtom : public Compute { + public: + ComputePODAtom(class LAMMPS *, int, char **); + ~ComputePODAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif \ No newline at end of file diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp new file mode 100644 index 0000000000..f8cff059b4 --- /dev/null +++ b/src/ML-POD/compute_pod_global.cpp @@ -0,0 +1,279 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_global.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = podptr->nCoeffAll; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODGlobal::~ComputePODGlobal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_global:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + int nCoeffPerElement = podptr->nCoeffPerElement; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + + for (int j = 0; j < nClusters; j++) { + for (int m=0; m 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODGlobal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h new file mode 100644 index 0000000000..001c01eb5e --- /dev/null +++ b/src/ML-POD/compute_pod_global.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/gdd,ComputePODGlobal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_GLOBAL_H +#define LMP_COMPUTE_POD_GLOBAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODGlobal : public Compute { + public: + ComputePODGlobal(class LAMMPS *, int, char **); + ~ComputePODGlobal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp new file mode 100644 index 0000000000..a563448d5e --- /dev/null +++ b/src/ML-POD/compute_pod_local.cpp @@ -0,0 +1,276 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_local.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_local:map"); + + map_element2type(narg - 6, arg + 6, podptr->nelements); + + int numdesc = podptr->Mdesc * podptr->nClusters; + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = atom->natoms*numdesc; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODLocal::~ComputePODLocal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_local:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int imk = m + Mdesc*k + Mdesc*nClusters*i; + pod[0][imk] = pd[k]*bd[m]; + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODLocal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h new file mode 100644 index 0000000000..516d666e5e --- /dev/null +++ b/src/ML-POD/compute_pod_local.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/ldd,ComputePODLocal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_LOCAL_H +#define LMP_COMPUTE_POD_LOCAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODLocal : public Compute { + public: + ComputePODLocal(class LAMMPS *, int, char **); + ~ComputePODLocal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp new file mode 100644 index 0000000000..9e3f8c45d6 --- /dev/null +++ b/src/ML-POD/compute_podd_atom.cpp @@ -0,0 +1,275 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_podd_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODDAtom::~ComputePODDAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + int numdesc = podptr->Mdesc * podptr->nClusters * 3 * atom->natoms; + memory->create(pod, nmax, numdesc,"sna/atom:sna"); + array_atom = pod; + } + + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODDAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h new file mode 100644 index 0000000000..1339ed9d26 --- /dev/null +++ b/src/ML-POD/compute_podd_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(podd/atom,ComputePODDAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_PODD_ATOM_H +#define LMP_COMPUTE_PODD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODDAtom : public Compute { + public: + ComputePODDAtom(class LAMMPS *, int, char **); + ~ComputePODDAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif \ No newline at end of file diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp new file mode 100644 index 0000000000..414b9616d3 --- /dev/null +++ b/src/ML-POD/eapod.cpp @@ -0,0 +1,4201 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ngoc Cuong Nguyen (MIT) +------------------------------------------------------------------------- */ + +// POD header file +#include "eapod.h" + +// LAMMPS header files + +#include "comm.h" +#include "error.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "tokenizer.h" + +#include + +using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::cube; +using MathSpecial::powint; + +#define MAXLINE 1024 + +// constructor +EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file) : + Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), + Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), + pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), + ind23(nullptr), ind32(nullptr), ind33(nullptr), ind34(nullptr), ind43(nullptr), ind44(nullptr) +{ + ind33l = nullptr; + ind33r = nullptr; + ind34l = nullptr; + ind34r = nullptr; + ind44l = nullptr; + ind44r = nullptr; + + rin = 0.5; + rcut = 5.0; + nClusters = 1; + nComponents = 1; + nelements = 1; + onebody = 1; + besseldegree = 4; + inversedegree = 8; + nbesselpars = 3; + true4BodyDesc = 1; + ns = nbesselpars*besseldegree + inversedegree; + Njmax = 100; + nrbf2 = 6; + nrbf3 = 5; + nrbf4 = 4; + nabf3 = 5; + nabf4 = 4; + nrbf23 = 0; + nabf23 = 0; + nrbf33 = 0; + nabf33 = 0; + nrbf34 = 0; + nabf34 = 0; + nabf43 = 0; + nrbf44 = 0; + nabf44 = 0; + P3 = 4; + P4 = 3; + P23 = 0; + P33 = 0; + P34 = 0; + P44 = 0; + pdegree[0] = besseldegree; + pdegree[1] = inversedegree; + pbc[0] = 1; + pbc[1] = 1; + pbc[2] = 1; + besselparams[0] = 1e-3; + besselparams[1] = 2.0; + besselparams[2] = 4.0; + + // read pod input file to podstruct + read_pod_file(pod_file); + + // read pod coefficient file to podstruct + if (coeff_file != "") { + ncoeff = read_coeff_file(coeff_file); + if (ncoeff != nCoeffAll) + error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + } + if (nClusters > 1) { + // read projection matrix file to podstruct + if (proj_file != "") { + nproj = read_projection_matrix(proj_file); + if (nproj != nComponents*Mdesc*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + + // read centroids file to podstruct + if (centroids_file != "") { + ncentroids = read_centroids(centroids_file); + if (ncentroids != nComponents*nClusters*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + } +} + +// destructor +EAPOD::~EAPOD() +{ + memory->destroy(elemindex); + memory->destroy(Phi); + memory->destroy(Lambda); + memory->destroy(Proj); + memory->destroy(Centroids); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coeff); + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(pn3); + memory->destroy(pq3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(pq4); + memory->destroy(ind23); + memory->destroy(ind32); + memory->destroy(ind33); + memory->destroy(ind34); + memory->destroy(ind43); + memory->destroy(ind44); + memory->destroy(ind33l); + memory->destroy(ind34l); + memory->destroy(ind44l); + memory->destroy(ind33r); + memory->destroy(ind34r); + memory->destroy(ind44r); +} + +void EAPOD::read_pod_file(std::string pod_file) +{ + std::string podfilename = pod_file; + FILE *fppod; + if (comm->me == 0) { + + fppod = utils::open_potential(podfilename,lmp,nullptr); + if (fppod == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + podfilename, utils::getsyserror()); + } + + // loop through lines of POD file and parse keywords + + char line[MAXLINE],*ptr; + int eof = 0; + + while (true) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fppod); + if (ptr == nullptr) { + eof = 1; + fclose(fppod); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // words = ptrs to all words in line + // strip single and double quotes from words + + std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + + if (words.size() == 0) continue; + + auto keywd = words[0]; + + if (keywd == "species") { + nelements = words.size()-1; + for (int ielem = 1; ielem <= nelements; ielem++) { + species.push_back(words[ielem]); + } + } + + if (keywd == "pbc") { + if (words.size() != 4) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); + pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); + pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); + } + + if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { + + if (words.size() != 2) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + + if (keywd == "rin") rin = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "rcut") rcut = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_enviroment_clusters") + nClusters = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_principal_components") + nComponents = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "bessel_polynomial_degree") + besseldegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "inverse_polynomial_degree") + inversedegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "onebody") onebody = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "twobody_number_radial_basis_functions") + nrbf2 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_number_radial_basis_functions") + nrbf3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_angular_degree") + P3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_number_radial_basis_functions") + nrbf4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_angular_degree") + P4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "true4BodyDesc") + true4BodyDesc = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_number_radial_basis_functions") + nrbf33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_angular_degree") + P33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_number_radial_basis_functions") + nrbf34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_angular_degree") + P34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_number_radial_basis_functions") + nrbf44 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_angular_degree") + P44 = utils::inumeric(FLERR,words[1],false,lmp); + } + } + // if (nrbf2 < nrbf3) error->all(FLERR,"number of three-body radial basis functions must be equal or less than number of two-body radial basis functions"); + if (nrbf3 < nrbf4) error->all(FLERR,"number of four-body radial basis functions must be equal or less than number of three-body radial basis functions"); + if (nrbf4 < nrbf33) error->all(FLERR,"number of five-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf34) error->all(FLERR,"number of six-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf44) error->all(FLERR,"number of seven-body radial basis functions must be equal or less than number of four-body radial basis functions"); + nrbfmax = (nrbf2 < nrbf3) ? nrbf3 : nrbf2; + nrbfmax = (nrbfmax < nrbf4) ? nrbf4 : nrbfmax; + nrbfmax = (nrbfmax < nrbf33) ? nrbf33 : nrbfmax; + nrbfmax = (nrbfmax < nrbf34) ? nrbf34 : nrbfmax; + nrbfmax = (nrbfmax < nrbf44) ? nrbf44 : nrbfmax; + + if (P3 < P4) error->all(FLERR,"four-body angular degree must be equal or less than three-body angular degree"); + if (P4 < P33) error->all(FLERR,"five-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P34) error->all(FLERR,"six-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); + + if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); + //if (P34 > 6) error->all(FLERR,"six-body angular degree must be equal or less than 6"); + //if (P44 > 6) error->all(FLERR,"seven-body angular degree must be equal or less than 6"); + + // four-body potential + if ((nrbf4 > 0) && (nrbf33 == 0)) { + if (P4 > 6) { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + else { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + } + } + + // five-body potential + if ((nrbf33 > 0) && (nrbf34 == 0)) { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + } + + // six-body potential or seven-body potential + if (nrbf34 > 0) { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = nrbf34; + P4 = P34; + } + } + + int Ne = nelements; + + memory->create(elemindex, Ne*Ne, "elemindex"); + int k = 0; + for (int i1 = 0; i1create(ind23, n23, "ind23"); + memory->create(ind32, n32, "ind32"); + memory->create(ind33, n33, "ind33"); + memory->create(ind34, n34, "ind34"); + memory->create(ind43, n43, "ind43"); + memory->create(ind44, n44, "ind44"); + + indexmap3(ind23, 1, nrbf23, Ne, 1, nrbf2); + indexmap3(ind32, nabf23, nrbf23, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind33, nabf33, nrbf33, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind34, nabf34, nrbf34, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind43, nabf43, nrbf34, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + indexmap3(ind44, nabf44, nrbf44, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + + nld33 = 0; + nld34 = 0; + nld44 = 0; + int nebf3 = Ne*(Ne+1)/2; + int nebf4 = Ne*(Ne+1)*(Ne+2)/6; + int dabf3[] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}; + int dabf4[] = {0, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6}; + if (nrbf33>0) { + nld33 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + memory->create(ind33l, nld33, "ind33l"); + memory->create(ind33r, nld33, "ind33r"); + crossindices(ind33l, ind33r, dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + } + if (nrbf34>0) { + nld34 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + memory->create(ind34l, nld34, "ind34l"); + memory->create(ind34r, nld34, "ind34r"); + crossindices(ind34l, ind34r, dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + } + if (nrbf44>0) { + nld44 = crossindices(dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + memory->create(ind44l, nld44, "ind44l"); + memory->create(ind44r, nld44, "ind44r"); + crossindices(ind44l, ind44r, dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + } + ngd33 = nld33*Ne; + ngd34 = nld34*Ne; + ngd44 = nld44*Ne; + nl33 = nld33; + nl34 = nld34; + nl44 = nld44; + nd33 = ngd33; + nd34 = ngd34; + nd44 = ngd44; + + Mdesc = nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nl = nl1 + nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nd = nd1 + nd2 + nd3 + nd4 + nd23 + nd33 + nd34 + nd44; + nCoeffPerElement = nl1 + Mdesc*nClusters; + nCoeffAll = nCoeffPerElement*nelements; + + allocate_temp_memory(Njmax); + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); + utils::logmesg(lmp, "species: "); + for (int i=0; ime == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in POD coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); + } + + return ncoeffall; +} + +//funcion to read the projection matrix from file. +int EAPOD::read_projection_matrix(std::string proj_file) +{ + std::string projfilename = proj_file; + FILE *fpproj; + if (comm->me == 0) { + + fpproj = utils::open_potential(projfilename,lmp,nullptr); + if (fpproj == nullptr) + error->one(FLERR,"Cannot open PCA projection matrix file {}: ", + projfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + // strip single and double quotes from words + + int nprojall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + nprojall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpproj); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA projection matrix ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "**************** End of PCA projection matrix ****************\n\n"); + } + + return nprojall; +} + +// read Centroids from file +int EAPOD::read_centroids(std::string centroids_file) +{ + std::string centfilename = centroids_file; + FILE *fpcent; + if (comm->me == 0) { + + fpcent = utils::open_potential(centfilename,lmp,nullptr); + if (fpcent == nullptr) + error->one(FLERR,"Cannot open PCA centroids file {}: ", + centfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + // strip single and double quotes from words + + int ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA centroids file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpcent); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA centroids ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of PCA centroids ****************\n\n"); + } + + return ncentall; +} + + +void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, + int *ti, int *tj, int Nj) +{ + for (int i=0; i0) && (Nj>0)) { + twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU, Nj); + threebodydescderiv(dd3, sumU, Ux, Uy, Uz, tj, Nj); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, 3*Nj); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, nl33, 3*Nj); + } + + if ((nl4 > 0) && (Nj>2)) { + if (K4 < K3) { + for (int m=0; m0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, nl34, 3*Nj); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, nl44, 3*Nj); + } + } + } +} + +double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, + int *ti, int *tj, int Nj) +{ + int N = 3*Nj; + for (int n=0; n 1) { // multi-environment descriptors + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, temp, ti[0] - 1, Nj); + + for (int j = 0; jNjmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + double *fij = &tmpmem[3*Nj]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + etot += peratomenergyforce(fij, rij, &tmpmem[6*Nj], ti, tj, Nj); + + tallyforce(force, fij, ai, aj, Nj); + } + } + + return etot; +} + +void EAPOD::base_descriptors(double *basedesc, double *x, + int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom) +{ + for (int i=0; i0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, Nj); + + for (int j = 0; j < nClusters; j++) { + probdesc[i + natom*(j)] = pd[j]; + for (int m=0; mcreate(coeff, nc, "coeff"); + + // Copy the coefficients + for (int n=0; n= max(1,3*N-1) + int info = 1; // = 0: successful exit + double work[ns*ns]; + char chv = 'V'; + char chu = 'U'; + DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info); + + // Order eigenvalues and eigenvectors from largest to smallest + for (int j=0; jcreate(Phi, ns * ns, "Phi"); + memory->create(Lambda, ns, "Lambda"); + + // Perform eigenvalue decomposition of the snapshots matrix S and store the eigenvectors and eigenvalues + eigenvaluedecomposition(Phi, Lambda, 2000); +} + +/** + * @brief Initialize arrays for the three-body descriptors. + * + * @param Pa3 The degree of the angular basis functions of the three-body descriptors. + */ +void EAPOD::init3body(int Pa3) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Set the number of coefficients, the number of basis functions, and the degree of the Bessel function + nabf3 = Pa3+1; // Number of angular basis functions + K3 = npa[nabf3]; // number of monimials + P3 = nabf3-1; // the degree of angular basis functions of the three-body descriptors + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + + // Initialize the arrays + init3bodyarray(pn3, pq3, pc3, nabf3-1); +} + +/** + * @brief Initialize arrays for the four-body descriptors. + * + * @param Pa4 The degree of the angular basis functions of the four-body descriptors. + */ +void EAPOD::init4body(int Pa4) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Define the number of angular basis functions for each degree + int nb[] = {1, 2, 4, 7, 11, 16, 23}; + + // Define the number of terms needed to compute angular basis functions + int ns[] = {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345}; + + // Set the degree of the angular basis functions of the four-body descriptors + P4 = Pa4; + + // Set the number of monomials for the angular basis functions of the four-body descriptors + K4 = npa[Pa4+1]; + + // Allocate memory for the output arrays + int *pn4, *tm4; + memory->create(pn4, Pa4+2, "pn4"); // array stores the number of monomials for each degree + memory->create(pq4, K4*2, "pq4"); // array needed for the recursive computation of the angular basis functions + memory->create(tm4, K4, "tm4"); + + // Initialize the arrays + init3bodyarray(pn4, pq4, tm4, Pa4); + + // Set the number of angular basis functions for the four-body descriptors + nabf4 = nb[Pa4]; + + // the size of the array pc4 + Q4 = ns[nabf4]; + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array ns + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + + // Initialize the arrays + init4bodyarray(pa4, pb4, pc4, Pa4); + + // Deallocate memory + memory->destroy(pn4); + memory->destroy(tm4); +} + + +/** + * @brief Estimate the amount of memory needed for the computation. + * + * @param Nj Number of neighboring atoms. + * @return int The estimated amount of memory needed. + */ +int EAPOD::estimate_temp_memory(int Nj) +{ + // Determine the maximum number of radial basis functions and angular basis functions + int Kmax = (K3 > K4) ? K3 : K4; + int nrbf34 = (nrbf3 > nrbf4) ? nrbf3 : nrbf4; + int nrbfmax = (nrbf2 > nrbf34) ? nrbf2 : nrbf34; + int Knrbf34 = (K3*nrbf3 > K4*nrbf4) ? K3*nrbf3 : K4*nrbf4; + + // Determine the maximum number of local descriptors + int nld = (nl23 > nl33) ? nl23 : nl33; + nld = (nld > nl34) ? nld : nl34; + nld = (nld > nl44) ? nld : nl44; + + // rij, fij, and d2, dd2, d3, dd3, d4, dd4 + int nmax1 = 6*Nj + nl2 + 3*Nj*nl2 + nl3 + 3*Nj*nl3 + nl4 + 3*Nj*nl4 + nld + 3*Nj*nld; + + // U, Ux, Uy, Uz + int nmax2 = 4*Nj*Knrbf34; + + // sumU and cU + int nmax3 = 2*nelements*Knrbf34; + + // rbf, rbfx, rbfy, rbfz + int nmax4 = 4*Nj*nrbfmax; + + // rbft, rbfxt, rbfyt, rbfzt + int nmax5 = 4*Nj*ns; + + // abf, abfx, abfy, abfz + int nmax6 = 4*(Nj+1)*Kmax; + + // Determine the maximum amount of memory needed for U, Ux, Uy, Uz, sumU, cU, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz + int nmax7 = (nmax5 > nmax6) ? nmax5 : nmax6; + int nmax8 = nmax2 + nmax3 + nmax4 + nmax7; + + // Determine the total amount of memory needed for all double memory + ndblmem = (nmax1 + nmax8); + + int nmax9 = 6*Nj + nComponents + nClusters + nClusters*nComponents + 2*nClusters*Mdesc + nClusters*nClusters; + if (ndblmem < nmax9) ndblmem = nmax9; + + // Determine the total amount of memory needed for all integer memory + nintmem = 4*Nj; + + // Return the estimated amount of memory needed + return ndblmem; +} + +void EAPOD::allocate_temp_memory(int Nj) +{ + estimate_temp_memory(Nj); + memory->create(tmpmem, ndblmem, "tmpmem"); + memory->create(tmpint, nintmem, "tmpint"); + memory->create(bd, Mdesc, "bdd"); + memory->create(bdd, 3*Nj*Mdesc, "bdd"); + memory->create(pd, nClusters, "bdd"); + memory->create(pdd, 3*Nj*nClusters, "bdd"); +} + +void EAPOD::free_temp_memory() +{ + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); +} + +/** + * @brief Map a 3D index to a 1D index. + * + * @param indx The 1D index array. + * @param n1 The size of the first dimension. + * @param n2 The size of the second dimension. + * @param n3 The size of the third dimension. + * @param N1 The stride of the first dimension. + * @param N2 The stride of the second dimension. + * @return int The total number of elements in the 1D index array. + */ +int EAPOD::indexmap3(int *indx, int n1, int n2, int n3, int N1, int N2) +{ + int k = 0; + for (int i3=0; i3= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + n += 1; + } + } + } + + return n; +} + +/** + * @brief Calculate the number of cross descriptors between two sets of descriptors and store the indices in two arrays. + * + * @param ind1 Pointer to the array of indices of the first set of descriptors. + * @param ind2 Pointer to the array of indices of the second set of descriptors. + * @param dabf1 Pointer to the array of degrees of angular basis functions of the first set of descriptors. + * @param nabf1 Number of angular basis functions in the first set of descriptors. + * @param nrbf1 Number of radial basis functions in the first set of descriptors. + * @param nebf1 Number of element interactions in the first set of descriptors. + * @param dabf2 Pointer to the array of degrees of angular basis functions of the second set of descriptors. + * @param nabf2 Number of angular basis functions in the second set of descriptors. + * @param nrbf2 Number of radial basis functions in the second set of descriptors. + * @param nebf2 Number of element interactions in the second set descriptors. + * @param dabf12 degree of angular basis functions for the cross descriptors + * @param nrbf12 number of radial basis functions for the cross descriptors + * @return int The number of cross descriptors between two sets of descriptors. + */ +int EAPOD::crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, int nebf1, + int *dabf2, int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12) +{ + int n = 0; + + // Loop over the first set of descriptors + for (int i1=0; i1= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + ind1[n] = n1; + ind2[n] = n2; + n += 1; + } + } + } + + return n; +} + +void EAPOD::print_matrix(const char* desc, int m, int n, int* a, int lda ) +{ + int i, j; + printf( "\n %s\n", desc ); + + for( i = 0; i < m; i++ ) + { + for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); + printf( "\n" ); + } +} + +void EAPOD::print_matrix(const char* desc, int m, int n, double* a, int lda ) +{ + int i, j; + printf( "\n %s\n", desc ); + + for( i = 0; i < m; i++ ) + { + for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); + printf( "\n" ); + } +} + +void EAPOD::scalarproduct(double *d, double c, int N) +{ + for (int n=0; n species; + + double rin; + double rcut; + int true4BodyDesc; + + + int nelements; // number of elements + int pbc[3]; + int *elemindex ; + + int onebody; // one-body descriptors + int besseldegree; + int inversedegree; + int pdegree[2]; + int nbesselpars; + int timing; + double comptime[20]; + double besselparams[3]; + double *Phi ; // eigenvectors + double *Lambda ; // eigenvalues + double *coeff; // coefficients + //double *newcoeff ; // coefficients + double *tmpmem; + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + //int nNeighbors; // numbe of neighbors + int Mdesc; // number of base descriptors + + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors + double *bdd; // derivatives of the base descriptors with respect to the atomic positions + double *pd; // multi-environment descriptors + double *pdd; // derivative of the multi-environment descriptors with respect to the atomic positions + + int nproj; // number of elements in projection matrix (nComponents * Mdesc * nelements) + int ncentroids; // number of centroids (nComponents * nClusters * nelements) + + int Njmax; + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements + int ncoeff; // number of coefficients in the input file + int ns; // number of snapshots for radial basis functions + int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors + int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int P3, P4; // angular polynomial degrees + int K3, K4, Q4; // number of monomials + int *pn3, *pq3, *pc3; // arrays to compute 3-body angular basis functions + int *pq4, *pa4, *pb4, *pc4; // arrays to compute 3-body angular basis functions + int *tmpint; + int nintmem; // number of integers in tmpint array + int ndblmem; // number of doubles in tmpmem array + + // four-body descriptors + int *ind23, *ind32, nrbf23, nabf23, P23, n23, n32, nl23, nd23; + + // five-body descriptors + int *ind33, nrbf33, nabf33, P33, n33, nl33, nd33; + + // six-body descriptors + int *ind34, *ind43, nrbf34, nabf34, nabf43, P34, n34, n43, nl34, nd34; + + // seven-body descriptors + int *ind44, nrbf44, nabf44, P44, n44, nl44, nd44; + + int nld33, nld34, nld44, ngd33, ngd34, ngd44; + int *ind33l, *ind33r, *ind34l, *ind34r, *ind44l, *ind44r; + + EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file); + + EAPOD(LAMMPS *lmp) : Pointers(lmp){}; + ~EAPOD() override; + + void print_matrix(const char* desc, int m, int n, int* a, int lda ); + void print_matrix(const char* desc, int m, int n, double* a, int lda ); + + void read_pod_file(std::string pod_file); + int read_coeff_file(std::string coeff_file); + int read_projection_matrix(std::string proj_file); + int read_centroids(std::string centroids_file); + + int estimate_temp_memory(int Nj); + void free_temp_memory(); + void allocate_temp_memory(int Nj); + + //void mknewcoeff(); + + void mknewcoeff(double *c, int nc); + + void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, + double *rbfy, double *rbfz, int *tj, int N); + + void threebodydesc(double *d3, double *sumU, int N); + + void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + + void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + + void descriptors(double *gd, double *gdd, double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void descriptors(double *gd, double *gdd, double *basedesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, + int *ti, int *tj, int Nj); + + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors); + + void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); + + double energyforce(double *force, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void tallyforce(double *force, double *fij, int *ai, int *aj, int N); + + void fourbodydesc23(double* d23, double* d2, double *d3); + void fourbodydescderiv23(double* dd23, double* d2, double *d3, double* dd2, double *dd3, int N); + + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int n12, int N); + +}; + +} // namespace LAMMPS_NS + +#endif + diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ef39962e0b..b21bb8cb37 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -15,9 +15,10 @@ Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) ------------------------------------------------------------------------- */ + #include "fitpod_command.h" -#include "mlpod.h" +#include "eapod.h" #include "comm.h" #include "error.h" @@ -28,15 +29,18 @@ #include #include #include -#include +#include +#include +#include using namespace LAMMPS_NS; using MathSpecial::powint; -static constexpr int MAXLINE = 1024; +#define MAXLINE 1024 + static constexpr double SMALL = 1.0e-10; -FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), podptr(nullptr) +FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) { } @@ -46,48 +50,115 @@ void FitPOD::command(int narg, char **arg) std::string pod_file = std::string(arg[0]); // pod input file std::string data_file = std::string(arg[1]); // data input file - std::string coeff_file; // coefficient input file + std::string coeff_file, proj_file, cent_file; // coefficient input files if (narg > 2) coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; + if (narg > 3) + proj_file = std::string(arg[3]); // projection input file + else + proj_file = ""; + if (narg > 4) + cent_file = std::string(arg[4]); // centroid input file + else + cent_file = ""; + + fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + + desc.nCoeffAll = fastpodptr->nCoeffAll; + desc.nClusters = fastpodptr->nClusters; + read_data_files(data_file, fastpodptr->species); - podptr = new MLPOD(lmp, pod_file, coeff_file); - read_data_files(data_file, podptr->pod.species); + estimate_memory_neighborstruct(traindata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + estimate_memory_neighborstruct(testdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + if (desc.nClusters > 1) estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + allocate_memory_neighborstruct(); + estimate_memory_fastpod(traindata); + estimate_memory_fastpod(testdata); + allocate_memory_descriptorstruct(fastpodptr->nCoeffAll); - if ((int) traindata.data_path.size() > 1) - allocate_memory(traindata); - else if ((int) testdata.data_path.size() > 1) - allocate_memory(testdata); + if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); + + if (compute_descriptors==0) { - // get POD coefficients from an input file + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + environment_cluster_calculation(envdata); + //error->all(FLERR, "stop after enviroment_cluster_calculation"); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); + } - if (coeff_file != "") podArrayCopy(desc.c, podptr->pod.coeff, podptr->pod.nd); + // compute POD coefficients using least-squares method - // compute POD coefficients using least-squares method + if (coeff_file == "") least_squares_fit(traindata); + //error->all(FLERR, "stop after least_squares_fit"); - least_squares_fit(traindata); + // calculate errors for the training data set - // calculate errors for the training data set + if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) + error_analysis(traindata, desc.c); - if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) - error_analysis(traindata, desc.c); + //error->all(FLERR, "stop after error_analysis"); - // calculate errors for the test data set + // calculate energy and force for the training data set - if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) - error_analysis(testdata, desc.c); + if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) + energyforce_calculation(traindata, desc.c); - // calculate energy and force for the training data set + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) + { + // calculate errors for the test data set - if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) - energyforce_calculation(traindata, desc.c); + if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) { + error_analysis(testdata, desc.c); + } - // calculate energy and force for the test data set + // calculate energy and force for the test data set - if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) ) - energyforce_calculation(testdata, desc.c); + if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) + energyforce_calculation(testdata, desc.c); + + // deallocate testing data + + if ((int) testdata.data_path.size() > 1 && (testdata.test_analysis) && (testdata.fraction > 0) ){ + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } + else if (compute_descriptors>0) { + // compute and save POD descriptors + descriptors_calculation(traindata); + + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0))) + { + if ((int) testdata.data_path.size() > 1){ + descriptors_calculation(testdata); + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } // deallocate training data @@ -98,44 +169,36 @@ void FitPOD::command(int narg, char **arg) memory->destroy(traindata.position); memory->destroy(traindata.force); memory->destroy(traindata.atomtype); - } - - // deallocate testing data - - if ((int) testdata.data_path.size() > 1 && (testdata.data_path != traindata.data_path)){ - memory->destroy(testdata.lattice); - memory->destroy(testdata.energy); - memory->destroy(testdata.stress); - memory->destroy(testdata.position); - memory->destroy(testdata.force); - memory->destroy(testdata.atomtype); + memory->destroy(traindata.we); + memory->destroy(traindata.wf); } // deallocate descriptors - memory->destroy(desc.gd); - memory->destroy(desc.gdd); memory->destroy(desc.A); memory->destroy(desc.b); memory->destroy(desc.c); - memory->destroy(desc.tmpint); - - // deallocate neighbor data + memory->destroy(desc.bd); + memory->destroy(desc.pd); + memory->destroy(desc.gd); + memory->destroy(desc.gdd); + // // deallocate neighbor data memory->destroy(nb.alist); memory->destroy(nb.pairnum); memory->destroy(nb.pairnum_cumsum); memory->destroy(nb.pairlist); memory->destroy(nb.y); - delete podptr; + + delete fastpodptr; } -/* ---------------------------------------------------------------------- */ - int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, - std::string &file_extension, std::string &test_path, + std::string &file_extension, std::string &env_path, std::string &test_path, std::string &training_path, std::string &filenametag, - const std::string &data_file) + const std::string &data_file, std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map) { int precision = 8; @@ -150,8 +213,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, // loop through lines of training data file and parse keywords - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; while (true) { if (comm->me == 0) { @@ -177,7 +239,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (words.size() == 0) continue; - const auto &keywd = words[0]; + auto keywd = words[0]; if (words.size() != 2) error->one(FLERR,"Improper POD file.", utils::getsyserror()); @@ -197,6 +259,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "randomize_test_data_set") fitting_weights[10] = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "fitting_regularization_parameter") fitting_weights[11] = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "precision_for_pod_coefficients") precision = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "save_pod_descriptors") save_descriptors = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "compute_pod_descriptors") compute_descriptors = utils::inumeric(FLERR,words[1],false,lmp); // other settings @@ -204,7 +268,64 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "file_extension") file_extension = words[1]; if (keywd == "path_to_training_data_set") training_path = words[1]; if (keywd == "path_to_test_data_set") test_path = words[1]; + if (keywd == "path_to_enviroment_configuration_set") env_path = words[1]; if (keywd == "basename_for_output_files") filenametag = words[1]; + + // group weight table + if (keywd == "group_weights") group_weight_type = words[1]; + if (std::strcmp(group_weight_type.c_str(), "table") == 0){ + // Read the table as a hash map. + // Get next line. + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + // Tokenize. + //std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + int numwords = words.size(); + + // Loop over group table entries. + while (numwords == 3){ + + // Insert in map. + double we = atof(words[1].c_str()); + we_map[words[0]] = atof(words[1].c_str()); + double wf = atof(words[2].c_str()); + wf_map[words[0]] = atof(words[2].c_str()); + + // Get next line. + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + // Tokenize. + //std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + numwords = words.size(); + } + + } } if (comm->me == 0) { @@ -213,6 +334,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "file extension: {}\n", file_extension); utils::logmesg(lmp, "path to training data set: {}\n", training_path); utils::logmesg(lmp, "path to test data set: {}\n", test_path); + utils::logmesg(lmp, "path to enviroment configuration set: {}\n", env_path); + utils::logmesg(lmp, "basename for output files: {}\n", filenametag); utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]); utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]); utils::logmesg(lmp, "randomize training data set: {}\n", fitting_weights[9]); @@ -224,14 +347,15 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "fitting weight for energy: {}\n", fitting_weights[0]); utils::logmesg(lmp, "fitting weight for force: {}\n", fitting_weights[1]); utils::logmesg(lmp, "fitting weight for stress: {}\n", fitting_weights[2]); - utils::logmesg(lmp, "fitting regularization parameter: {}\n", fitting_weights[11]); + utils::logmesg(lmp, "save pod descriptors: {}\n", save_descriptors); + utils::logmesg(lmp, "compute pod descriptors: {}\n", compute_descriptors); utils::logmesg(lmp, "**************** End of Data File ****************\n"); } return precision; } -void FitPOD::get_exyz_files(std::vector& files, const std::string &datapath, +void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); @@ -239,6 +363,11 @@ void FitPOD::get_exyz_files(std::vector& files, const std::string & for (const auto &fname : allfiles) { if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) files.push_back(datapath + platform::filepathsep + fname); + int start_pos_erase = fname.find(extension) - 1; + int ext_size = extension.size() + 1; + //std::string substr = fname.erase(start_pos_erase, ext_size); + std::string substr = fname.substr(0, start_pos_erase); + group_names.push_back(substr); } } @@ -252,8 +381,7 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; int num_configs = 0; num_atom_sum = 0; @@ -313,8 +441,8 @@ int FitPOD::get_number_atoms(std::vector& num_atom, std::vector &num_a return num_atom_all; } -void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species) +void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, double *pos, double *forces, + int *atomtype, std::string file, std::vector species, double we_group, double wf_group) { std::string filename = std::move(file); @@ -325,8 +453,7 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; int cfi = 0; int nat = 0; @@ -385,54 +512,62 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou } } - // find the word containing "energy" + if (compute_descriptors == 0) { - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); + // find the word containing "energy" - // get index of element from iterator + it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); - index = std::distance(words.begin(), it); + // get index of element from iterator - if (words[index].find("=") != std::string::npos) { + index = std::distance(words.begin(), it); - // energy is after "=" inside this string + if (words[index].find("=") != std::string::npos) { - std::size_t found = words[index].find("="); - energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); - } else { + // energy is after "=" inside this string - // energy is at index + 2 + std::size_t found = words[index].find("="); + energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); + } else { - energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); + // energy is at index + 2 - } - - // find the word containing "stress" - - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); - - // get index of element from iterator - - index = std::distance(words.begin(), it); - - if (words[index].find("=") != std::string::npos) { - - // stress numbers start at index + 1 - - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); } - } else { - // lattice numbers start at index + 2 + // find the word containing "stress" - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); + + // get index of element from iterator + + index = std::distance(words.begin(), it); + + if (index < std::distance(words.begin(), words.end())) { + if (words[index].find("=") != std::string::npos) { + + // stress numbers start at index + 1 + + for (int k = 0; k < 9; k++) { + stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + } + } else { + + // lattice numbers start at index + 2 + + for (int k = 0; k < 9; k++) { + stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + } + } } } + // set fitting weights for this config + + we[cfi] = we_group; + wf[cfi] = wf_group; + cfi += 1; - } // loop over atoms @@ -443,18 +578,25 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou if (species[ii] == words[0]) atomtype[nat] = ii+1; - for (int k = 0; k < 6; k++) { - if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); - if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (compute_descriptors> 0) { + for (int k = 0; k < 3; k++) + pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); } + else { + for (int k = 0; k < 6; k++) { + if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + } + } + nat += 1; } } } -void FitPOD::get_data(datastruct &data, const std::vector& species) +void FitPOD::get_data(datastruct &data, const std::vector &species) { - get_exyz_files(data.data_files, data.data_path, data.file_extension); + get_exyz_files(data.data_files, data.group_names, data.data_path, data.file_extension); data.num_atom_sum = get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); data.num_config_sum = data.num_atom.size(); size_t maxname = 9; @@ -486,18 +628,35 @@ void FitPOD::get_data(datastruct &data, const std::vector& species) memory->create(data.lattice, 9*n, "fitpod:lattice"); memory->create(data.stress, 9*n, "fitpod:stress"); memory->create(data.energy, n, "fitpod:energy"); + // Group weights have same size as energy. + memory->create(data.we, n, "fitpod:we"); + memory->create(data.wf, n, "fitpod:wf"); + n = data.num_atom_sum; memory->create(data.position, 3*n, "fitpod:position"); memory->create(data.force, 3*n, "fitpod:force"); memory->create(data.atomtype, n, "fitpod:atomtype"); + double we_group, wf_group; // group weights int nfiles = data.data_files.size(); // number of files int nconfigs = 0; int natoms = 0; for (int i=0; i FitPOD::shuffle(int start_in, int end_in, int num_in) for (int i = 0; i shuffle_vec(num_in); for (int i = 0; icreate(newdata.lattice, 9*n, "fitpod:newdata_lattice"); memory->create(newdata.stress, 9*n, "fitpod:newdata_stress"); memory->create(newdata.energy, n, "fitpod:newdata_energy"); - n = data.num_atom_sum; + // Group weights have same size as energy. + memory->create(newdata.we, n, "fitpod:we"); + memory->create(newdata.wf, n, "fitpod:wf"); + + n = newdata.num_atom_sum; memory->create(newdata.position, 3*n, "fitpod:newdata_position"); memory->create(newdata.force, 3*n, "fitpod:newdata_force"); memory->create(newdata.atomtype, n, "fitpod:newdata_atomtype"); @@ -673,6 +837,8 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) double *force = &data.force[dim*natom_cumsum]; newdata.energy[cn] = data.energy[ci]; + newdata.we[cn] = data.we[ci]; + newdata.wf[cn] = data.wf[ci]; for (int j=0; j<9; j++) { newdata.stress[j+9*cn] = data.stress[j+9*ci]; newdata.lattice[j+9*cn] = data.lattice[j+9*ci]; @@ -719,8 +885,8 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectordestroy(data.atomtype); } - if (((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) { + testdata.fraction = traindata.fitting_weights[8]; + testdata.test_analysis = traindata.test_analysis; + testdata.filenametag = traindata.filenametag; + + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + envdata.filenametag = traindata.filenametag; + envdata.file_format = traindata.file_format; + envdata.file_extension = traindata.file_extension; + int tmp = compute_descriptors; + compute_descriptors = 1; + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Enviroment Configuration Set ****************\n"); + get_data(envdata, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Enviroment Configuration Set ****************\n"); + compute_descriptors = tmp; + } + + if ((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0)) { + testdata.data_path = traindata.data_path; + } + else if (((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) && (testdata.test_analysis)) { testdata.training = 0; testdata.file_format = traindata.file_format; testdata.file_extension = traindata.file_extension; testdata.training_analysis = traindata.training_analysis; - testdata.test_analysis = traindata.test_analysis; testdata.training_calculation = traindata.training_calculation; testdata.test_calculation = traindata.test_calculation; - testdata.fraction = traindata.fitting_weights[8]; testdata.randomize = (int) traindata.fitting_weights[10]; - if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); - get_data(testdata, species); - if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + + if (testdata.fraction >= 1.0) { + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(testdata, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + } + else { + datastruct datatm; + testdata.copydatainfo(datatm); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(datatm, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Select Test Data Set ****************\n"); + select_data(testdata, datatm); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Select Test Data Set ****************\n"); + + memory->destroy(datatm.lattice); + memory->destroy(datatm.energy); + memory->destroy(datatm.stress); + memory->destroy(datatm.position); + memory->destroy(datatm.force); + memory->destroy(datatm.atomtype); + } } else { testdata.data_path = traindata.data_path; - } + } } int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) @@ -868,34 +1079,10 @@ int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numn return nn; } -void FitPOD::allocate_memory(const datastruct &data) +void FitPOD::estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements) { - int nd = podptr->pod.nd; - memory->create(desc.gd, nd, "fitpod:desc_gd"); - memory->create(desc.A, nd*nd, "fitpod:desc_A"); - memory->create(desc.b, nd, "fitpod:desc_b"); - memory->create(desc.c, nd, "fitpod:desc_c"); - podArraySetValue(desc.A, 0.0, nd*nd); - podArraySetValue(desc.b, 0.0, nd); - podArraySetValue(desc.c, 0.0, nd); - int dim = 3; int natom_max = data.num_atom_max; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nelements = podptr->pod.nelements; - int nbesselpars = podptr->pod.nbesselpars; - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int *pdegree2 = podptr->pod.twobody; - int *pdegree3 = podptr->pod.threebody; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; - - int Nj=0, Nij=0; int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0; for (int ci=0; ci<(int) data.num_atom.size(); ci++) @@ -917,22 +1104,53 @@ void FitPOD::allocate_memory(const datastruct &data) np = MAX(np, natom*natom*nl); } - memory->create(nb.y, ny, "fitpod:nb_y"); - memory->create(nb.alist, na, "fitpod:nb_alist"); - memory->create(nb.pairnum, natom_max, "fitpod:nb_pairnum"); - memory->create(nb.pairnum_cumsum, natom_max+1, "fitpod:nb_pairnum_cumsum"); - memory->create(nb.pairlist, np, "fitpod:nb_pairlist"); - - nb.natom_max = natom_max; + nb.natom_max = MAX(nb.natom_max, natom_max); nb.sze = nelements*nelements; - nb.sza = na; - nb.szy = ny; - nb.szp = np; + nb.sza = MAX(nb.sza, na); + nb.szy = MAX(nb.szy, ny); + nb.szp = MAX(nb.szp, np); +} - if (comm->me == 0) - utils::logmesg(lmp,"**************** Begin of Memory Allocation ****************\n"); +void FitPOD::allocate_memory_neighborstruct() +{ + memory->create(nb.y, nb.szy, "fitpod:nb_y"); + memory->create(nb.alist, nb.sza, "fitpod:nb_alist"); + memory->create(nb.pairnum, nb.natom_max, "fitpod:nb_pairnum"); + memory->create(nb.pairnum_cumsum, nb.natom_max+1, "fitpod:nb_pairnum_cumsum"); + memory->create(nb.pairlist, nb.szp, "fitpod:nb_pairlist"); +} - int szd = 0, szi=0, szsnap=0; +void FitPOD::allocate_memory_descriptorstruct(int nCoeffAll) +{ + memory->create(desc.bd, nb.natom_max*fastpodptr->Mdesc, "fitpod:desc_ld"); + memory->create(desc.pd, nb.natom_max*fastpodptr->nClusters, "fitpod:desc_ld"); + memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); + memory->create(desc.A, nCoeffAll*nCoeffAll, "fitpod:desc_A"); + memory->create(desc.b, nCoeffAll, "fitpod:desc_b"); + memory->create(desc.c, nCoeffAll, "fitpod:desc_c"); + memory->create(desc.gdd, desc.szd, "fitpod:desc_gdd"); + podArraySetValue(desc.A, 0.0, nCoeffAll*nCoeffAll); + podArraySetValue(desc.b, 0.0, nCoeffAll); + podArraySetValue(desc.c, 0.0, nCoeffAll); + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of Memory Allocation ****************\n"); + utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", nb.natom_max); + utils::logmesg(lmp, "maximum number of atoms in extended domain: {}\n", nb.sza); + utils::logmesg(lmp, "maximum number of neighbors in extended domain: {}\n", nb.szp); + utils::logmesg(lmp, "size of double memory: {}\n", desc.szd); + utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nCoeffAll, nCoeffAll); + utils::logmesg(lmp, "**************** End of Memory Allocation ****************\n"); + } +} + +void FitPOD::estimate_memory_fastpod(const datastruct &data) +{ + int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + + int Nij=0, Nijmax=0; for (int ci=0; ci<(int) data.num_atom.size(); ci++) { int natom = data.num_atom[ci]; @@ -944,57 +1162,17 @@ void FitPOD::allocate_memory(const datastruct &data) double *a3 = &lattice[6]; Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom); - - int ns2 = pdegree2[0]*nbesselpars + pdegree2[1]; - int ns3 = pdegree3[0]*nbesselpars + pdegree3[1]; - - int szd1 = 3*Nij+ (1+dim)*Nij*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7; - int szi1 = 6*Nij + 2*natom+1 + (Nj-1)*Nj; - szd = MAX(szd, szd1); - szi = MAX(szi, szi1); - - if (podptr->sna.twojmax>0) { - szd1 = 0; - szd1 += Nij*dim; // rij - szd1 += MAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi) - szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi - szd1 += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti) - szsnap = MAX(szsnap, szd1); - } + Nijmax = MAX(Nijmax, Nij); } - szd = MAX(szsnap, szd); - szd = MAX(natom_max*(nd1+nd2+nd3+nd4) + szd, dim*natom_max*(nd-nd1-nd2-nd3-nd4)); - szd = dim*natom_max*(nd1+nd2+nd3+nd4) + szd; - - // gdd includes linear descriptors derivatives, quadratic descriptors derivatives and temporary memory - - memory->create(desc.gdd, szd, "fitpod:desc_gdd"); - memory->create(desc.tmpint, szi, "fitpod:desc_tmpint"); - desc.szd = szd; - desc.szi = szi; - - if (comm->me == 0) { - utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", natom_max); - utils::logmesg(lmp, "maximum number of atoms in extended domain: {}\n", nb.sza); - utils::logmesg(lmp, "maximum number of neighbors in extended domain: {}\n", nb.szp); - utils::logmesg(lmp, "size of double memory: {}\n", szd); - utils::logmesg(lmp, "size of int memory: {}\n", szi); - utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nd, nd); - utils::logmesg(lmp, "**************** End of Memory Allocation ****************\n"); - } + desc.szd = MAX(desc.szd, 3*Nijmax*fastpodptr->nCoeffAll); } -void FitPOD::linear_descriptors(const datastruct &data, int ci) +void FitPOD::local_descriptors_fastpod(const datastruct &data, int ci) { int dim = 3; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; @@ -1006,162 +1184,256 @@ void FitPOD::linear_descriptors(const datastruct &data, int ci) double *a3 = &lattice[6]; // neighbor list - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - int *tmpint = &desc.tmpint[0]; - double *tmpmem = &desc.gdd[dim*natom*nd1234+natom*nd1234]; - podptr->linear_descriptors(desc.gd, desc.gdd, nb.y, tmpmem, atomtype, nb.alist, - nb.pairlist, nb.pairnum, nb.pairnum_cumsum, tmpint, natom, Nij); + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); + if (desc.nClusters > 1) { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, desc.pd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); + } + else { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); + } } -void FitPOD::quadratic_descriptors(const datastruct &data, int ci) +void FitPOD::base_descriptors_fastpod(const datastruct &data, int ci) { int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + double *position = &data.position[dim*natom_cumsum]; + double *lattice = &data.lattice[9*ci]; + double *a1 = &lattice[0]; + double *a2 = &lattice[3]; + double *a3 = &lattice[6]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; + // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); - // global descriptors for four-body quadratic22 potential - - if (nd22 > 0) { - int nq2 = podptr->pod.quadratic22[0]*podptr->pod.nc2; - podptr->quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], - &desc.gd[nd1], fatom2, nq2, dim*natom); - } - - // global descriptors for four-body quadratic23 potential - - if (nd23 > 0) { - int nq2 = podptr->pod.quadratic23[0]*podptr->pod.nc2; - int nq3 = podptr->pod.quadratic23[1]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22], &desc.gdd[dim*natom*(nd1234+nd22)], - &desc.gd[nd1], &desc.gd[nd1+nd2], fatom2, fatom3, nq2, nq3, dim*natom); - } - - // global descriptors for five-body quadratic24 potential - - if (nd24 > 0) { - int nq2 = podptr->pod.quadratic24[0]*podptr->pod.nc2; - int nq4 = podptr->pod.quadratic24[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23], &desc.gdd[dim*natom*(nd1234+nd22+nd23)], - &desc.gd[nd1], &desc.gd[nd1+nd2+nd3], fatom2, fatom4, nq2, nq4, dim*natom); - } - - // global descriptors for five-body quadratic33 potential - - if (nd33 > 0) { - int nq3 = podptr->pod.quadratic33[0]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], - &desc.gd[nd1+nd2], fatom3, nq3, dim*natom); - } - - // global descriptors for six-body quadratic34 potential - - if (nd34 > 0) { - int nq3 = podptr->pod.quadratic34[0]*podptr->pod.nc3; - int nq4 = podptr->pod.quadratic34[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33)], - &desc.gd[nd1+nd2], &desc.gd[nd1+nd2+nd3], fatom3, fatom4, nq3, nq4, dim*natom); - } - - // global descriptors for seven-body quadratic44 potential - - if (nd44 > 0) { - int nq4 = podptr->pod.quadratic44[0]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33+nd34], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34)], - &desc.gd[nd1+nd2+nd3], fatom4, nq4, dim*natom); - } - - // normalize quadratic descriptors - - for (int i=0; i<(nd22+nd23+nd24+nd33+nd34+nd44); i++) - desc.gd[nd1234+i] = desc.gd[nd1234+i]/(natom); - - for (int i=0; ibase_descriptors(desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); } -void FitPOD::cubic_descriptors(const datastruct &data, int ci) +void FitPOD::descriptors_calculation(const datastruct &data) { - int dim = 3; - int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd234 = podptr->pod.nd234; - int nd333 = podptr->pod.nd333; - int nd444 = podptr->pod.nd444; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin Calculating Descriptors ****************\n"); - // global descriptors for seven-body cubic234 potential - if (nd234 > 0) { - int nq2 = podptr->pod.cubic234[0]*podptr->pod.nc2; - int nq3 = podptr->pod.cubic234[1]*podptr->pod.nc3; - int nq4 = podptr->pod.cubic234[2]*podptr->pod.nc4; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44; - double *eatom2 = &desc.gd[nd1]; - double *eatom3 = &desc.gd[nd1+nd2]; - double *eatom4 = &desc.gd[nd123]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom2, eatom3, eatom4, fatom2, fatom3, fatom4, nq2, nq3, nq4, dim*natom); + // loop over each configuration in the training data set + + double sz[2]; + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + + if ((ci % 100)==0) { + if (comm->me == 0) + utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + } + + if ((ci % comm->nprocs) == comm->me) { + + // compute local POD descriptors + local_descriptors_fastpod(data, ci); + + std::string filename0 = data.data_path + "/basedescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp0 = fopen(filename0.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->Mdesc; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp0); + fwrite( reinterpret_cast( desc.bd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->Mdesc), 1, fp0); + fclose(fp0); + + if (desc.nClusters>1) { + std::string filename1 = data.data_path + "/environmentdescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp1 = fopen(filename1.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->nClusters; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp1); + fwrite( reinterpret_cast( desc.pd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->nClusters), 1, fp1); + fclose(fp1); + } + + std::string filename = data.data_path + "/globaldescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) desc.nCoeffAll; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (compute_descriptors==2) { + fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + } + fclose(fp); + } } - // global descriptors for seven-body cubic333 potential + if (comm->me == 0) + utils::logmesg(lmp, "**************** End Calculating Descriptors ****************\n"); +} - if (nd333 > 0) { - int nq3 = podptr->pod.cubic333[0]*podptr->pod.nc3; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234; - double *eatom3 = &desc.gd[nd1+nd2]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom3, fatom3, nq3, dim*natom); +void FitPOD::environment_cluster_calculation(const datastruct &data) +{ + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin Calculating Enviroment Descriptor Matrix ****************\n"); + + //printf("number of configurations = %d\n", (int) data.num_atom.size()); + + int nComponents = fastpodptr->nComponents; + int Mdesc = fastpodptr->Mdesc; + int nClusters = fastpodptr->nClusters; + int nelements = fastpodptr->nelements; + memory->create(fastpodptr->Centroids, nClusters*nComponents*nelements, "fitpod:centroids"); + memory->create(fastpodptr->Proj, Mdesc*nComponents*nelements, "fitpod:P"); + + int nAtoms = 0; + int nTotalAtoms = 0; + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; + nTotalAtoms += data.num_atom[ci]; } - // global descriptors for ten-body cubic444 potential + double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); + double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); + double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); + double *b = (double *) malloc(Mdesc*sizeof(double)); + double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); + int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); + int *assignments = (int *) malloc(nAtoms*sizeof(int)); + int *nElemAtoms = (int *) malloc(nelements*sizeof(int)); + int *nElemAtomsCumSum = (int *) malloc((1+nelements)*sizeof(int)); + int *nElemAtomsCount = (int *) malloc(nelements*sizeof(int)); - if (nd444 > 0) { - int nq4 = podptr->pod.cubic444[0]*podptr->pod.nc4; - int np4 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333; - double *eatom4 = &desc.gd[nd123]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np4], &desc.gdd[dim*natom*(np4)], - eatom4, fatom4, nq4, dim*natom); + char chn = 'N'; + char cht = 'T'; + char chv = 'V'; + char chu = 'U'; + double alpha = 1.0, beta = 0.0; + + for (int elem=0; elem < nelements; elem++) { + nElemAtoms[elem] = 0; // number of atoms for this element + } + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) { + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n=0; npod.nd; - for (int i=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); ime == 0) + utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + } - for (int i=dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); inprocs) == comm->me) { + base_descriptors_fastpod(data, ci); + + // basedescmatrix is a Mdesc x nAtoms matrix + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n=0; nProj[nComponents*Mdesc*elem]; + double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; + + // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); + + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); + + if (comm->me == 0) + savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + + // Calculate eigenvalues and eigenvectors of A + int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) + int info = 1; // = 0: successful exit + double work[lwork]; + + DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); + + // order eigenvalues and eigenvectors from largest to smallest + for (int i=0; ime == 0) { + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + } + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + } + + savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + + free(basedescmatrix); + free(pca); + free(A); + free(b); + free(clusterSizes); + free(Lambda); + free(assignments); + free(nElemAtoms); + free(nElemAtomsCumSum); + free(nElemAtomsCount); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** End Calculating Enviroment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1169,15 +1441,15 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) int dim = 3; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; - int nd = podptr->pod.nd; + int nCoeffAll = desc.nCoeffAll; int nforce = dim*natom; // compute energy weight and force weight double normconst = 1.0; if (data.normalizeenergy==1) normconst = 1.0/natom; - double we = data.fitting_weights[0]; - double wf = data.fitting_weights[1]; + double we = data.we[ci]; + double wf = data.wf[ci]; double we2 = (we*we)*(normconst*normconst); double wf2 = (wf*wf); @@ -1188,7 +1460,7 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd) - podKron(desc.A, desc.gd, desc.gd, we2, nd, nd); + podKron(desc.A, desc.gd, desc.gd, we2, nCoeffAll, nCoeffAll); // least-square matrix for all descriptors derivatives: A = A + (wf*wf) * (gdd^T * gdd) @@ -1196,18 +1468,17 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) char chn = 'N'; double one = 1.0; int inc1 = 1; - DGEMM(&cht, &chn, &nd, &nd, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nd); + DGEMM(&cht, &chn, &nCoeffAll, &nCoeffAll, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nCoeffAll); // least-square vector for all descriptors: b = b + (we*we*energy)*gd double wee = we2*energy; - for (int i = 0; i< nd; i++) + for (int i = 0; i< nCoeffAll; i++) desc.b[i] += wee*desc.gd[i]; // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f) - DGEMV(&cht, &nforce, &nd, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); - + DGEMV(&cht, &nforce, &nCoeffAll, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); } void FitPOD::least_squares_fit(const datastruct &data) @@ -1227,16 +1498,17 @@ void FitPOD::least_squares_fit(const datastruct &data) if ((ci % comm->nprocs) == comm->me) { // compute linear POD descriptors + local_descriptors_fastpod(data, ci); - linear_descriptors(data, ci); - - // compute quadratic POD descriptors - - quadratic_descriptors(data, ci); - - // compute cubic POD descriptors - - cubic_descriptors(data, ci); + if (save_descriptors > 0) { + std::string filename = data.data_path + "/descriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (save_descriptors==2) { + fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + } + fclose(fp); + } // assemble the least-squares linear system @@ -1244,59 +1516,62 @@ void FitPOD::least_squares_fit(const datastruct &data) } } - int nd = podptr->pod.nd; + int nCoeffAll = desc.nCoeffAll; - MPI_Allreduce(MPI_IN_PLACE, desc.b, nd, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(MPI_IN_PLACE, desc.A, nd*nd, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.b, nCoeffAll, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.A, nCoeffAll*nCoeffAll, MPI_DOUBLE, MPI_SUM, world); if (comm->me == 0) { // symmetrize A - for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); - - maxb = 1.0/maxb; - for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); +// +// maxb = 1.0/maxb; +// for (int i = 0; imknewcoeff(desc.c, nCoeffAll); if (comm->me == 0) { // save coefficients into a text file std::string filename = data.filenametag + "_coefficients" + ".pod"; FILE *fp = fopen(filename.c_str(), "w"); - fmt::print(fp, "POD_coefficients: {}\n", nd); - for (int count = 0; count < nd; count++) { + fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); + for (int count = 0; count < nCoeffAll; count++) { fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); } fclose(fp); @@ -1304,12 +1579,24 @@ void FitPOD::least_squares_fit(const datastruct &data) } } -double FitPOD::energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci) +double latticevolume(double *lattice) +{ + double *v1 = &lattice[0]; + double *v2 = &lattice[3]; + double *v3 = &lattice[6]; + + double b0 = v1[1] * v2[2] - v1[2] * v2[1]; + double b1 = v1[2] * v2[0] - v1[0] * v2[2]; + double b2 = v1[0] * v2[1] - v1[1] * v2[0]; + + return (b0*v3[0] + b1*v3[1] + b2*v3[2]); +} + +double FitPOD::energyforce_calculation_fastpod(double *force, const datastruct &data, int ci) { int dim = 3; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; - int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum2 = data.num_atom_cumsum[ci]; @@ -1320,26 +1607,11 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, const datas double *a2 = &lattice[3]; double *a3 = &lattice[6]; - // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - double *tmpmem = &desc.gdd[0]; - int *tmpint = &desc.tmpint[0]; - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - int *idxi = &tmpint[4*Nij]; // Nij - podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom); - - double *effectivecoeff = &tmpmem[3*Nij]; // 3*Nij - podArraySetValue(effectivecoeff, 0.0, nd1234); - - double energy = podptr->energyforce_calculation(force, coeff, effectivecoeff, desc.gd, rij, - &tmpmem[3*Nij+nd1234], nb.pairnum_cumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); + double energy = fastpodptr->energyforce(force, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); return energy; } @@ -1376,7 +1648,7 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er int ci=0, m=8, nc=0, nf=0; for (int file = 0; file < nfiles; file++) { fmt::print(fp_analysis, "# {}\n", data.filenames[file]); - fmt::print(fp_analysis, " config # atoms energy DFT energy energy error " + fmt::print(fp_analysis, " config # atoms volume energy DFT energy energy error " " force DFT force force error\n"); int nforceall = 0; @@ -1384,6 +1656,10 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er nc += nconfigs; for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]); + + double vol = latticevolume(&data.lattice[9*ci]); + fmt::print(fp_analysis, "{:<15.10} ", vol); + for(int count = 2; count < m; count ++) fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]); fmt::print(fp_analysis, "\n"); @@ -1421,6 +1697,7 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er void FitPOD::error_analysis(const datastruct &data, double *coeff) { int dim = 3; + int nCoeffAll = desc.nCoeffAll; double energy; std::vector force(dim*data.num_atom_max); @@ -1440,21 +1717,8 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) for (int i=0; i<4*(nfiles+1); i++) errors[i] = 0.0; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd1234 = nd1+nd2+nd3+nd4; - int nd = podptr->pod.nd; - - std::vector newcoeff(nd); - for (int j=0; j newcoeff(nCoeffAll); + for (int j=0; jme == 0) @@ -1475,13 +1739,7 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++) - newcoeff[j] = coeff[j]/(natom); - - for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); jnprocs) == comm->me) { - energy = energyforce_calculation(force.data()+1, coeff, data, ci); + energy = energyforce_calculation_fastpod(force.data()+1, data, ci); // save energy and force into a binary file - force[0] = energy; std::string filename = "energyforce_config" + std::to_string(ci+1) + ".bin"; @@ -1817,3 +2074,117 @@ void FitPOD::triclinic_lattice_conversion(double *a, double *b, double *c, doubl b[0] = bx; b[1] = by; b[2] = 0.0; c[0] = cx; c[1] = cy; c[2] = cz; } + +// Function to calculate Euclidean distance between two points in N-dimensional space +double FitPOD::squareDistance(const double *a, const double *b, int DIMENSIONS) { + double sum = 0.0; + for (int i = 0; i < DIMENSIONS; i++) { + sum += (a[i] - b[i]) * (a[i] - b[i]); + } + return sum; +} + +// Function to assign points to the nearest cluster +void FitPOD::assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS) { + // Initialize clusterSizes to zero + for (int i = 0; i < NUM_CLUSTERS; i++) { + clusterSizes[i] = 0; + } + + for (int i = 0; i < NUM_POINTS; i++) { + double minDist = squareDistance(&points[i * DIMENSIONS], ¢roids[0], DIMENSIONS); + int closestCluster = 0; + for (int j = 1; j < NUM_CLUSTERS; j++) { + double dist = squareDistance(&points[i * DIMENSIONS], ¢roids[j * DIMENSIONS], DIMENSIONS); + if (dist < minDist) { + minDist = dist; + closestCluster = j; + } + } + assignments[i] = closestCluster; + clusterSizes[closestCluster]++; + } +} + +// Function to update centroids based on point assignments +void FitPOD::updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS) { + // Reset centroids for recalculation + for (int i = 0; i < NUM_CLUSTERS * DIMENSIONS; i++) { + centroids[i] = 0.0; + } + + // Accumulate sum of points in each cluster + for (int i = 0; i < NUM_POINTS; i++) { + int cluster = assignments[i]; + for (int j = 0; j < DIMENSIONS; j++) { + centroids[cluster * DIMENSIONS + j] += points[i * DIMENSIONS + j]; + } + } + + // Use MPI_Allreduce to sum up the local sums and cluster sizes across all processes + MPI_Allreduce(MPI_IN_PLACE, centroids, NUM_CLUSTERS * DIMENSIONS, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, clusterSizes, NUM_CLUSTERS, MPI_INT, MPI_SUM, world); + + // Divide by number of points to get the mean (centroid) + for (int i = 0; i < NUM_CLUSTERS; i++) { + if (clusterSizes[i] != 0) { + for (int j = 0; j < DIMENSIONS; j++) { + centroids[i * DIMENSIONS + j] /= clusterSizes[i]; + } + } + } +} + +// Function for K-means clustering +void FitPOD::KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER) { + for (int iter = 0; iter < MAX_ITER; iter++) { + assignPointsToClusters(points, centroids, assignments, clusterSizes, NUM_POINTS, NUM_CLUSTERS, DIMENSIONS); + updateCentroids(points, centroids, assignments, clusterSizes, NUM_POINTS, NUM_CLUSTERS, DIMENSIONS); + } +} + +void FitPOD::savematrix2binfile(std::string filename, double *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim) +{ + if (comm->me == 0) { + int precision = 15; + FILE *fp = fopen(filename.c_str(), "w"); + if (dim==1) { + fmt::print(fp, text, n); + for (int i = 0; i < n; i++) + fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + } + else if (dim==2) { + fmt::print(fp, text, n); + fmt::print(fp, "{} \n", m); + for (int j = 0; j < n; j++) { + for (int i = 0; i < m; i++) + fmt::print(fp, "{:<10.{}f} ", A[j + i*n], precision); + fmt::print(fp, " \n"); + } + } + fclose(fp); + } +} + diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index b359130240..c6a2e167c5 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ + #ifdef COMMAND_CLASS // clang-format off CommandStyle(fitpod,FitPOD); @@ -21,22 +22,25 @@ CommandStyle(fitpod,FitPOD); #define LMP_FITPOD_COMMAND_H #include "command.h" +#include namespace LAMMPS_NS { class FitPOD : public Command { - public: +public: FitPOD(LAMMPS *); void command(int, char **) override; - private: +private: struct datastruct { std::string file_format = "extxyz"; std::string file_extension = "xyz"; std::string data_path; - std::vector data_files; + std::vector data_files; // sorted file names + std::vector group_names; // sorted group names std::vector filenames; std::string filenametag = "pod"; + std::string group_weight_type = "global"; std::vector num_atom; std::vector num_atom_cumsum; @@ -48,12 +52,15 @@ class FitPOD : public Command { int num_atom_max; int num_config_sum; - double *lattice; - double *energy; - double *stress; - double *position; - double *force; - int *atomtype; + double *lattice=nullptr; + double *energy=nullptr; + double *stress=nullptr; + double *position=nullptr; + double *force=nullptr; + int *atomtype=nullptr; + // Group weights will have same size as energy. + double *we=nullptr; + double *wf=nullptr; int training = 1; int normalizeenergy = 1; @@ -65,6 +72,9 @@ class FitPOD : public Command { int precision = 8; double fraction = 1.0; + std::unordered_map we_map; + std::unordered_map wf_map; + double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10}; void copydatainfo(datastruct &data) const @@ -84,42 +94,50 @@ class FitPOD : public Command { data.precision = precision; data.training = training; data.normalizeenergy = normalizeenergy; - for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; + for (int i = 0; i < 12; i++) + data.fitting_weights[i] = fitting_weights[i]; + data.we_map = we_map; + data.wf_map = wf_map; } }; struct neighborstruct { - int *alist; - int *pairnum; - int *pairnum_cumsum; - int *pairlist; - double *y; + int *alist=nullptr; + int *pairnum=nullptr; + int *pairnum_cumsum=nullptr; + int *pairlist=nullptr; + double *y=nullptr; - int natom; - int nalist; - int natom_max; - int sze; - int sza; - int szy; - int szp; + //int natom; + //int nalist; + int natom_max = 0; + int sze = 0; + int sza = 0; + int szy = 0; + int szp = 0; }; struct descriptorstruct { - double *gd; // global descriptors - double *gdd; // derivatives of global descriptors and peratom descriptors - double *A; // least-square matrix for all descriptors - double *b; // least-square vector for all descriptors - double *c; // coefficents of descriptors - int *tmpint; - int szd; - int szi; + double *bd=nullptr; // base descriptors + double *pd=nullptr; // multi-environment descriptors (probabilities) + double *gd=nullptr; // global descriptors + double *gdd=nullptr; // derivatives of global descriptors and peratom descriptors + double *A=nullptr; // least-square matrix for all descriptors + double *b=nullptr; // least-square vector for all descriptors + double *c=nullptr; // coefficents of descriptors + int szd = 0; + int nCoeffAll = 0; // number of global descriptors + int nClusters = 0; // number of environment clusters }; + int save_descriptors = 0; + int compute_descriptors = 0; datastruct traindata; datastruct testdata; + datastruct envdata; descriptorstruct desc; neighborstruct nb; - class MLPOD *podptr; + class EAPOD *fastpodptr; // functions for collecting/collating arrays @@ -144,18 +162,26 @@ class FitPOD : public Command { void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom); void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); + double squareDistance(const double *a, const double *b, int DIMENSIONS); + void assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); + void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); + void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); + + void savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim); + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + // functions for reading input files and fitting - int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, - std::string &test_path, std::string &training_path, std::string &filenametag, - const std::string &data_file); - void get_exyz_files(std::vector &, const std::string &, const std::string &); - int get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file); - int get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, - std::vector &num_config, std::vector training_files); - void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species); - void get_data(datastruct &data, const std::vector& species); + int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, std::string &env_path, + std::string &test_path, std::string &training_path, std::string &filenametag, const std::string &data_file, std::string &group_weight_type, + std::unordered_map &we_map, std::unordered_map &wf_map); + void get_exyz_files(std::vector &, std::vector &, const std::string &, const std::string &); + int get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file); + int get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files); + void read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, double *pos, double *forces, + int *atomtype, std::string file, std::vector species, double we_group, double wf_group); + void get_data(datastruct &data, const std::vector &species); std::vector linspace(int start_in, int end_in, int num_in); std::vector shuffle(int start_in, int end_in, int num_in); std::vector select(int n, double fraction, int randomize); @@ -166,17 +192,20 @@ class FitPOD : public Command { int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim); int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, - int nx); - void allocate_memory(const datastruct &data); - void linear_descriptors(const datastruct &data, int ci); - void quadratic_descriptors(const datastruct &data, int ci); - void cubic_descriptors(const datastruct &data, int ci); + double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); + void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); + void allocate_memory_neighborstruct(); + void allocate_memory_descriptorstruct(int nd); + void estimate_memory_fastpod(const datastruct &data); + void local_descriptors_fastpod(const datastruct &data, int ci); + void base_descriptors_fastpod(const datastruct &data, int ci); void least_squares_matrix(const datastruct &data, int ci); void least_squares_fit(const datastruct &data); + void descriptors_calculation(const datastruct &data); + void environment_cluster_calculation(const datastruct &data); void print_analysis(const datastruct &data, double *outarray, double *errors); - void error_analysis(const datastruct &data, double *coeff); - double energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci); + void error_analysis(const datastruct &data, double *coeff); + double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); void energyforce_calculation(const datastruct &data, double *coeff); }; diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp deleted file mode 100644 index 088b9abadc..0000000000 --- a/src/ML-POD/mlpod.cpp +++ /dev/null @@ -1,3714 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) -------------------------------------------------------------------------- */ - -// POD header file - -#include "mlpod.h" - -// LAMMPS header files - -#include "comm.h" -#include "error.h" -#include "math_const.h" -#include "math_special.h" -#include "memory.h" -#include "tokenizer.h" - -#include - -using namespace LAMMPS_NS; -using MathConst::MY_PI; -using MathSpecial::cube; -using MathSpecial::powint; - -static constexpr int MAXLINE = 1024; - -MLPOD::podstruct::podstruct() : - twobody{4, 8, 6}, threebody{4, 8, 5, 4}, fourbody{0, 0, 0, 0}, pbc(nullptr), - elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, - quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, - besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), - Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr), - snapelementradius{0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}, - snapelementweight{1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0} -{ - snaptwojmax = 0; - snapchemflag = 0; - snaprfac0 = 0.99363; -} - -MLPOD::podstruct::~podstruct() -{ - delete[] pbc; - delete[] elemindex; - delete[] besselparams; -} - -MLPOD::MLPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : - Pointers(_lmp) -{ - // read pod input file to podstruct - - read_pod(pod_file); - - // read pod coefficient file to podstruct - - if (coeff_file != "") read_coeff_file(coeff_file); - - if (pod.snaptwojmax > 0) InitSnap(); -} - -MLPOD::~MLPOD() -{ - // deallocate pod arrays - - memory->destroy(pod.coeff); - if (pod.ns2 > 0) { - memory->destroy(pod.Phi2); - memory->destroy(pod.Lambda2); - } - if (pod.ns3 > 0) { - memory->destroy(pod.Phi3); - memory->destroy(pod.Lambda3); - } - if (pod.ns4 > 0) { - memory->destroy(pod.Phi4); - memory->destroy(pod.Lambda4); - } - - // deallocate snap arrays if used - - if (pod.snaptwojmax > 0) { - memory->destroy(sna.map); - memory->destroy(sna.idx_max); - memory->destroy(sna.idxz); - memory->destroy(sna.idxb); - memory->destroy(sna.idxb_block); - memory->destroy(sna.idxu_block); - memory->destroy(sna.idxz_block); - memory->destroy(sna.idxcg_block); - memory->destroy(sna.rootpqarray); - memory->destroy(sna.cglist); - memory->destroy(sna.fac); - memory->destroy(sna.bzero); - memory->destroy(sna.wjelem); - memory->destroy(sna.radelem); - memory->destroy(sna.rcutsq); - } -} - -// clang-format off - -void MLPOD::podMatMul(double *c, double *a, double *b, int r1, int c1, int c2) -{ - int i, j, k; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - c[i + r1*j] = 0.0; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - for(k = 0; k < c1; k++) - c[i + r1*j] += a[i + r1*k] * b[k + c1*j]; -} - -void MLPOD::podArrayFill(int* output, int start, int length) -{ - for (int j = 0; j < length; ++j) - output[j] = start + j; -} - -void MLPOD::podArraySetValue(double *y, double a, int n) -{ - for (int i=0; icreate(xij, N, "pod:xij"); - memory->create(S, N*ns, "pod:S"); - memory->create(Q, N*ns, "pod:Q"); - memory->create(A, ns*ns, "pod:A"); - memory->create(b, ns, "pod:ns"); - - for (int i=0; i= max(1,3*N-1) - int info = 1; // = 0: successful exit - std::vector work(lwork); - DSYEV(&chv, &chu, &ns, A, &ns, b, work.data(), &lwork, &info); - - // order eigenvalues and eigenvectors from largest to smallest - - for (int j=0; jdestroy(xij); - memory->destroy(S); - memory->destroy(A); - memory->destroy(b); - memory->destroy(Q); -} - -void MLPOD::read_pod(const std::string &pod_file) -{ - pod.nbesselpars = 3; - delete[] pod.besselparams; - pod.besselparams = new double[3]; - delete[] pod.pbc; - pod.pbc = new int[3]; - - pod.besselparams[0] = 0.0; - pod.besselparams[1] = 2.0; - pod.besselparams[2] = 4.0; - - pod.nelements = 0; - pod.onebody = 1; - pod.besseldegree = 3; - pod.inversedegree = 6; - pod.quadraticpod = 0; - pod.rin = 0.5; - pod.rcut = 4.6; - - pod.snaptwojmax = 0; - pod.snapchemflag = 0; - pod.snaprfac0 = 0.99363; - - sna.twojmax = 0; - sna.ntypes = 0; - - std::string podfilename = pod_file; - FILE *fppod; - if (comm->me == 0) { - - fppod = utils::open_potential(podfilename,lmp,nullptr); - if (fppod == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - podfilename, utils::getsyserror()); - } - - // loop through lines of POD file and parse keywords - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - while (true) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fppod); - if (ptr == nullptr) { - eof = 1; - fclose(fppod); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // words = ptrs to all words in line - // strip single and double quotes from words - - std::vector words; - try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); - } catch (TokenizerException &) { - // ignore - } - - if (words.size() == 0) continue; - - const auto &keywd = words[0]; - - if (keywd == "species") { - pod.nelements = words.size()-1; - for (int ielem = 1; ielem <= pod.nelements; ielem++) { - pod.species.push_back(words[ielem]); - } - } - - if (keywd == "pbc") { - if (words.size() != 4) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - pod.pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); - pod.pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); - pod.pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); - } - - if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { - - if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - - if (keywd == "rin") pod.rin = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "rcut") pod.rcut = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter1") - pod.besselparams[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter2") - pod.besselparams[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter3") - pod.besselparams[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_polynomial_degree") - pod.besseldegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "inverse_polynomial_degree") - pod.inversedegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "onebody") pod.onebody = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_bessel_polynomial_degree") - pod.twobody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_inverse_polynomial_degree") - pod.twobody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_number_radial_basis_functions") - pod.twobody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_bessel_polynomial_degree") - pod.threebody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_inverse_polynomial_degree") - pod.threebody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_radial_basis_functions") - pod.threebody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_angular_basis_functions") - pod.threebody[3] = utils::inumeric(FLERR,words[1],false,lmp)-1; - if (keywd == "fourbody_bessel_polynomial_degree") - pod.fourbody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_inverse_polynomial_degree") - pod.fourbody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_number_radial_basis_functions") - pod.fourbody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_twojmax") - pod.snaptwojmax = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_chemflag") - pod.snapchemflag = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_rfac0") - pod.snaprfac0 = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight1") - pod.snapelementweight[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight2") - pod.snapelementweight[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight3") - pod.snapelementweight[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight4") - pod.snapelementweight[3] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight5") - pod.snapelementweight[4] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic_pod_potential") - pod.quadraticpod = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_twobody_basis_functions") - pod.quadratic23[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_threebody_basis_functions") - pod.quadratic23[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_twobody_basis_functions") - pod.quadratic24[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_fourbody_basis_functions") - pod.quadratic24[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_threebody_basis_functions") - pod.quadratic34[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_fourbody_basis_functions") - pod.quadratic34[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_twobody_basis_functions") - pod.cubic234[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_threebody_basis_functions") - pod.cubic234[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_fourbody_basis_functions") - pod.cubic234[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic333_number_threebody_basis_functions") - pod.cubic333[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic444_number_fourbody_basis_functions") - pod.cubic444[0] = utils::inumeric(FLERR,words[1],false,lmp); - } - } - - pod.twobody[0] = pod.besseldegree; - pod.twobody[1] = pod.inversedegree; - pod.threebody[0] = pod.besseldegree; - pod.threebody[1] = pod.inversedegree; - - // number of snapshots - - pod.ns2 = pod.nbesselpars*pod.twobody[0] + pod.twobody[1]; - pod.ns3 = pod.nbesselpars*pod.threebody[0] + pod.threebody[1]; - pod.ns4 = pod.nbesselpars*pod.fourbody[0] + pod.fourbody[1]; - - for (int i = 0; i < pod.nbesselpars; i++) - if (fabs(pod.besselparams[i]) < 1e-3) pod.besselparams[i] = 1e-3; - - // allocate memory for eigenvectors and eigenvalues - - if (pod.ns2 > 0) { - memory->create(pod.Phi2, pod.ns2*pod.ns2, "pod:pod_Phi2"); - memory->create(pod.Lambda2, pod.ns2, "pod:pod_Lambda2"); - } - if (pod.ns3 > 0) { - memory->create(pod.Phi3, pod.ns3*pod.ns3, "pod:pod_Phi3"); - memory->create(pod.Lambda3, pod.ns3, "pod:pod_Lambda3"); - } - if (pod.ns4 > 0) { - memory->create(pod.Phi4, pod.ns4*pod.ns4, "pod:pod_Phi4"); - memory->create(pod.Lambda4, pod.ns4, "pod:pod_Lambda4"); - } - - if (pod.ns2 > 0) { - podeigenvaluedecomposition(pod.Phi2, pod.Lambda2, pod.besselparams, pod.rin, pod.rcut, - pod.twobody[0], pod.twobody[1], pod.nbesselpars, 2000); - -// /* Print eigenvalues */ -// print_matrix( "Eigenvalues for two-body potential:", 1, pod.ns2, pod.Lambda2, 1 ); -// -// /* Print eigenvectors */ -// print_matrix( "Eigenvectors for two-body potential:", pod.ns2, pod.ns2, pod.Phi2, pod.ns2); - } - if (pod.ns3 > 0) { - podeigenvaluedecomposition(pod.Phi3, pod.Lambda3, pod.besselparams, pod.rin, pod.rcut, - pod.threebody[0], pod.threebody[1], pod.nbesselpars, 2000); - } - if (pod.ns4 > 0) { - podeigenvaluedecomposition(pod.Phi4, pod.Lambda4, pod.besselparams, pod.rin, pod.rcut, - pod.fourbody[0], pod.fourbody[1], pod.nbesselpars, 2000); - } - - // number of chemical combinations - - pod.nc2 = pod.nelements*(pod.nelements+1)/2; - pod.nc3 = pod.nelements*pod.nelements*(pod.nelements+1)/2; - pod.nc4 = pod.snapchemflag ? pod.nelements*pod.nelements*pod.nelements*pod.nelements : pod.nelements; - - // number of basis functions and descriptors for one-body potential - - if (pod.onebody==1) { - pod.nbf1 = 1; - pod.nd1 = pod.nelements; - } else { - pod.nbf1 = 0; - pod.nd1 = 0; - } - - // number of basis functions and descriptors for two-body potential - - pod.nbf2 = pod.twobody[2]; - pod.nd2 = pod.nbf2*pod.nc2; - - // number of basis functions and descriptors for three-body potential - - pod.nrbf3 = pod.threebody[2]; - pod.nabf3 = pod.threebody[3]; - pod.nbf3 = pod.nrbf3*(1 + pod.nabf3); - pod.nd3 = pod.nbf3*pod.nc3; - - // number of basis functions and descriptors for four-body potential - - int twojmax = pod.snaptwojmax; - int idxb_count = 0; - if (twojmax > 0) { - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - } - pod.nbf4 = idxb_count; - pod.nd4 = pod.nbf4*pod.nc4; - - if (pod.quadraticpod==1) { - pod.quadratic23[0] = pod.nbf2; - pod.quadratic23[1] = pod.nbf3; - } - - pod.quadratic22[0] = MIN(pod.quadratic22[0], pod.nbf2); - pod.quadratic22[1] = MIN(pod.quadratic22[1], pod.nbf2); - pod.quadratic23[0] = MIN(pod.quadratic23[0], pod.nbf2); - pod.quadratic23[1] = MIN(pod.quadratic23[1], pod.nbf3); - pod.quadratic24[0] = MIN(pod.quadratic24[0], pod.nbf2); - pod.quadratic24[1] = MIN(pod.quadratic24[1], pod.nbf4); - pod.quadratic33[0] = MIN(pod.quadratic33[0], pod.nbf3); - pod.quadratic33[1] = MIN(pod.quadratic33[1], pod.nbf3); - pod.quadratic34[0] = MIN(pod.quadratic34[0], pod.nbf3); - pod.quadratic34[1] = MIN(pod.quadratic34[1], pod.nbf4); - pod.quadratic44[0] = MIN(pod.quadratic44[0], pod.nbf4); - pod.quadratic44[1] = MIN(pod.quadratic44[1], pod.nbf4); - - pod.cubic234[0] = MIN(pod.cubic234[0], pod.nbf2); - pod.cubic234[1] = MIN(pod.cubic234[1], pod.nbf3); - pod.cubic234[2] = MIN(pod.cubic234[2], pod.nbf4); - pod.cubic333[0] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[1] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[2] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic444[0] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[1] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[2] = MIN(pod.cubic444[0], pod.nbf4); - - // number of descriptors for quadratic POD potentials - - pod.nd22 = pod.quadratic22[0]*pod.quadratic22[1]*pod.nc2*pod.nc2; - pod.nd23 = pod.quadratic23[0]*pod.quadratic23[1]*pod.nc2*pod.nc3; - pod.nd24 = pod.quadratic24[0]*pod.quadratic24[1]*pod.nc2*pod.nc4; - pod.nd33 = pod.quadratic33[0]*pod.quadratic33[1]*pod.nc3*pod.nc3; - pod.nd34 = pod.quadratic34[0]*pod.quadratic34[1]*pod.nc3*pod.nc4; - pod.nd44 = pod.quadratic44[0]*pod.quadratic44[1]*pod.nc4*pod.nc4; - - int nq; - nq = pod.quadratic22[0]*pod.nc2; pod.nd22 = nq*(nq+1)/2; - nq = pod.quadratic33[0]*pod.nc3; pod.nd33 = nq*(nq+1)/2; - nq = pod.quadratic44[0]*pod.nc4; pod.nd44 = nq*(nq+1)/2; - - // number of descriptors for cubic POD potentials - - pod.nd234 = pod.cubic234[0]*pod.cubic234[1]*pod.cubic234[2]*pod.nc2*pod.nc3*pod.nc4; - nq = pod.cubic333[0]*pod.nc3; pod.nd333 = nq*(nq+1)*(nq+2)/6; - nq = pod.cubic444[0]*pod.nc4; pod.nd444 = nq*(nq+1)*(nq+2)/6; - - // total number of descriptors for all POD potentials - - pod.nd = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4 + pod.nd22 + pod.nd23 + pod.nd24 + - pod.nd33 + pod.nd34 + pod.nd44 + pod.nd234 + pod.nd333 + pod.nd444; - pod.nd1234 = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4; - - int nelements = pod.nelements; - delete[] pod.elemindex; - pod.elemindex = new int[nelements*nelements]; - - int k = 1; - for (int i=0; i < nelements; i++) { - for (int j=i; j < nelements; j++) { - pod.elemindex[i + nelements*j] = k; - pod.elemindex[j + nelements*i] = k; - k += 1; - } - } - - if (comm->me == 0) { - utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); - utils::logmesg(lmp, "species: "); - for (int i=0; ime == 0) { - - fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); - if (fpcoeff == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - coefffilename, utils::getsyserror()); - } - - // check format for first line of file - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - int nwords = 0; - while (nwords == 0) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - nwords = utils::count_words(utils::trim_comment(line)); - } - - if (nwords != 2) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - // strip single and double quotes from words - - int ncoeffall; - std::string tmp_str; - try { - ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); - tmp_str = words.next_string(); - ncoeffall = words.next_int(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - - // loop over single block of coefficients and insert values in pod.coeff - - memory->create(pod.coeff, ncoeffall, "pod:pod_coeff"); - - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in POD coefficient file"); - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - try { - ValueTokenizer coeff(utils::trim_comment(line)); - if (coeff.count() != 1) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - pod.coeff[icoeff] = coeff.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - } - if (comm->me == 0) { - if (!eof) fclose(fpcoeff); - } -} - -/*********************************************************************************************************/ - -void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, - int *atomtype, int *alist, int *pairlist, int * /*pairnum*/, - int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nelements = pod.nelements; - int nbesselpars = pod.nbesselpars; - int nrbf2 = pod.nbf2; - int nabf3 = pod.nabf3; - int nrbf3 = pod.nrbf3; - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pdegree2 = pod.twobody; - int *elemindex = pod.elemindex; - double rin = pod.rin; - double rcut = pod.rcut; - double *Phi2 = pod.Phi2; - double *besselparams = pod.besselparams; - - double *fatom1 = &efatom[0]; - double *fatom2 = &efatom[dim*natom*(nd1)]; - double *fatom3 = &efatom[dim*natom*(nd1+nd2)]; - double *fatom4 = &efatom[dim*natom*(nd1+nd2+nd3)]; - double *eatom1 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)]; - double *eatom2 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*nd1]; - double *eatom3 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2)]; - double *eatom4 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2+nd3)]; - - podArraySetValue(fatom1, 0.0, (1+dim)*natom*(nd1+nd2+nd3+nd4)); - - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - podNeighPairs(rij, y, ai, aj, ti, tj, pairlist, pairnumsum, atomtype, - alist, natom, dim); - - // peratom descriptors for one-body, two-body, and three-body linear potentials - - poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, rij, Phi2, besselparams, - &tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2, - nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom); - - if (pod.snaptwojmax > 0) - snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &zero, gd, &inc1); -} - -void MLPOD::quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3, - int M2, int M3, int N) -{ - for (int m3 = 0; m3 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) c1[i] += coeff[i]; - - // calculate force = gdd * c1 - - char chn = 'N'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&chn, &nforce, &nd1234, &one, gdd, &nforce, c1, &inc1, &zero, force, &inc1); - - return energy; -} - -double MLPOD::energyforce_calculation(double *force, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *tmpmem = &gdd[dim*natom*nd1234+natom*nd1234]; - - // calculate POD and SNAP descriptors and their derivatives - - linear_descriptors(gd, gdd, y, tmpmem, atomtype, alist, - pairlist, pairnum, pairnumsum, tmpint, natom, Nij); - - // calculate energy and force - - double energy = 0.0; - energy = calculate_energyforce(force, gd, gdd, coeff, &gdd[dim*natom*nd1234], natom); - - return energy; -} - -void MLPOD::podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, - int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim) -{ - for (int ii=0; ii j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p = j1) idxb_count++; - - int idxb_max = idxb_count; - idx_max[2] = idxb_max; - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) { - idxb[idxb_count*3 + 0] = j1; - idxb[idxb_count*3 + 1] = j2; - idxb[idxb_count*3 + 2] = j; - idxb_count++; - } - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - if (j >= j1) { - idxb_block[j + j2*jdim + j1*jdim*jdim] = idxb_count; - idxb_count++; - } - } - - // index list for zlist - - int idxz_count = 0; - - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxz_max = idxz_count; - idx_max[3] = idxz_max; - - idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - idxz_block[j + j2*jdim + j1*jdim*jdim] = idxz_count; - - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - - idxz[idxz_count*10 + 0] = j1; - idxz[idxz_count*10 + 1] = j2; - idxz[idxz_count*10 + 2] = j; - idxz[idxz_count*10 + 3] = MAX(0, (2 * ma - j - j2 + j1) / 2); - idxz[idxz_count*10 + 4] = (2 * ma - j - (2 * idxz[idxz_count*10 + 3] - j1) + j2) / 2; - idxz[idxz_count*10 + 5] = MIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count*10 + 3] + 1; - idxz[idxz_count*10 + 6] = MAX(0, (2 * mb - j - j2 + j1) / 2); - idxz[idxz_count*10 + 7] = (2 * mb - j - (2 * idxz[idxz_count*10 + 6] - j1) + j2) / 2; - idxz[idxz_count*10 + 8] = MIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count*10 + 6] + 1; - - const int jju = idxu_block[j] + (j+1)*mb + ma; - idxz[idxz_count*10 + 9] = jju; - - idxz_count++; - } - } -}; - -void snapInitRootpqArray(double *rootpqarray, int twojmax) -{ - int jdim = twojmax + 1; - for (int p = 1; p <= twojmax; p++) - for (int q = 1; q <= twojmax; q++) - rootpqarray[p*jdim + q] = sqrt(((double) p)/q); -}; - -double snapDeltacg(double *factorial, int j1, int j2, int j) -{ - double sfaccg = factorial[(j1 + j2 + j) / 2 + 1]; - return sqrt(factorial[(j1 + j2 - j) / 2] * - factorial[(j1 - j2 + j) / 2] * - factorial[(-j1 + j2 + j) / 2] / sfaccg); -}; - -void snapInitClebschGordan(double *cglist, double *factorial, int twojmax) -{ - double sum,dcg,sfaccg; - int m, aa2, bb2, cc2; - int ifac; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) { - aa2 = 2 * m1 - j1; - - for (int m2 = 0; m2 <= j2; m2++) { - - bb2 = 2 * m2 - j2; - m = (aa2 + bb2 + j) / 2; - - if(m < 0 || m > j) { - cglist[idxcg_count] = 0.0; - idxcg_count++; - continue; - } - - sum = 0.0; - - for (int z = MAX(0, MAX(-(j - j2 + aa2) - / 2, -(j - j1 - bb2) / 2)); - z <= MIN((j1 + j2 - j) / 2, - MIN((j1 - aa2) / 2, (j2 + bb2) / 2)); - z++) { - ifac = z % 2 ? -1 : 1; - sum += ifac / - (factorial[z] * - factorial[(j1 + j2 - j) / 2 - z] * - factorial[(j1 - aa2) / 2 - z] * - factorial[(j2 + bb2) / 2 - z] * - factorial[(j - j2 + aa2) / 2 + z] * - factorial[(j - j1 - bb2) / 2 + z]); - } - - cc2 = 2 * m - j; - dcg = snapDeltacg(factorial, j1, j2, j); - sfaccg = sqrt(factorial[(j1 + aa2) / 2] * - factorial[(j1 - aa2) / 2] * - factorial[(j2 + bb2) / 2] * - factorial[(j2 - bb2) / 2] * - factorial[(j + cc2) / 2] * - factorial[(j - cc2) / 2] * - (j + 1)); - - cglist[idxcg_count] = sum * dcg * sfaccg; - idxcg_count++; - } - } - } -} - -void snapInitSna(double *rootpqarray, double *cglist, double *factorial, int *idx_max, int *idxz, - int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, int *idxcg_block, int twojmax) -{ - snapBuildIndexList(idx_max, idxz, idxz_block, idxb, - idxb_block, idxu_block, idxcg_block, twojmax); - - snapInitRootpqArray(rootpqarray, twojmax); - snapInitClebschGordan(cglist, factorial, twojmax); -} - -void MLPOD::snapSetup(int twojmax, int ntypes) -{ - sna.twojmax = twojmax; - sna.ntypes = ntypes; - - int jdim = twojmax + 1; - int jdimpq = twojmax + 2; - - memory->create(sna.map, ntypes+1, "pod:sna_map"); - memory->create(sna.idxcg_block, jdim*jdim*jdim, "pod:sna_idxcg_block"); - memory->create(sna.idxz_block, jdim*jdim*jdim, "pod:sna_idxz_block"); - memory->create(sna.idxb_block, jdim*jdim*jdim, "pod:sna_idxb_block"); - memory->create(sna.idxu_block, jdim, "pod:sna_idxu_block"); - memory->create(sna.idx_max, 5, "pod:sna_idx_max"); - - int idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - - int idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) - for (int m2 = 0; m2 <= j2; m2++) - idxcg_count++; - } - - memory->create(sna.idxz, idxz_count*10, "pod:sna_idxz"); - memory->create(sna.idxb, idxb_count*3, "pod:sna_idxb"); - memory->create(sna.rcutsq, (ntypes+1)*(ntypes+1), "pod:sna_rcutsq"); - memory->create(sna.radelem, ntypes+1, "pod:sna_radelem"); - memory->create(sna.wjelem, ntypes+1, "pod:sna_wjelem"); - memory->create(sna.rootpqarray, jdimpq*jdimpq, "pod:sna_rootpqarray"); - memory->create(sna.cglist, idxcg_count, "pod:sna_cglist"); - memory->create(sna.bzero, jdim, "pod:sna_bzero"); - memory->create(sna.fac, 168, "pod:sna_fac"); - - for (int i=0; i rcutij) { - sfac = 0.0; - dsfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0; - } - } - sfac *= wjelem[tj[ij]]; - dsfac *= wjelem[tj[ij]]; - - double r0inv, dr0invdr; - double a_r, a_i, b_r, b_i; - double da_r[3], da_i[3], db_r[3], db_i[3]; - double dz0[3], dr0inv[3]; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - dr0invdr = -cube(r0inv) * (r + z0 * dz0dr); - - dr0inv[0] = dr0invdr * ux; - dr0inv[1] = dr0invdr * uy; - dr0inv[2] = dr0invdr * uz; - - dz0[0] = dz0dr * ux; - dz0[1] = dz0dr * uy; - dz0[2] = dz0dr * uz; - - for (int k = 0; k < 3; k++) { - da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k]; - da_i[k] = -z * dr0inv[k]; - } - da_i[2] += -r0inv; - - for (int k = 0; k < 3; k++) { - db_r[k] = y * dr0inv[k]; - db_i[k] = -x * dr0inv[k]; - } - db_i[0] += -r0inv; - db_r[1] += r0inv; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - Srx[ij+0*ijnum] = 0.0; - Six[ij+0*ijnum] = 0.0; - Sry[ij+0*ijnum] = 0.0; - Siy[ij+0*ijnum] = 0.0; - Srz[ij+0*ijnum] = 0.0; - Siz[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - Srx[ij+jju*ijnum] = 0.0; - Six[ij+jju*ijnum] = 0.0; - Sry[ij+jju*ijnum] = 0.0; - Siy[ij+jju*ijnum] = 0.0; - Srz[ij+jju*ijnum] = 0.0; - Siz[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - double ux_r = Srx[njjup]; - double ux_i = Six[njjup]; - double uy_r = Sry[njjup]; - double uy_i = Siy[njjup]; - double uz_r = Srz[njjup]; - double uz_i = Siz[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - Srx[njju] += rootpq * (da_r[0] * u_r + da_i[0] * u_i + a_r * ux_r + a_i * ux_i); - Six[njju] += rootpq * (da_r[0] * u_i - da_i[0] * u_r + a_r * ux_i - a_i * ux_r); - Sry[njju] += rootpq * (da_r[1] * u_r + da_i[1] * u_i + a_r * uy_r + a_i * uy_i); - Siy[njju] += rootpq * (da_r[1] * u_i - da_i[1] * u_r + a_r * uy_i - a_i * uy_r); - Srz[njju] += rootpq * (da_r[2] * u_r + da_i[2] * u_i + a_r * uz_r + a_i * uz_i); - Siz[njju] += rootpq * (da_r[2] * u_i - da_i[2] * u_r + a_r * uz_i - a_i * uz_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - Srx[njju1] = -rootpq * (db_r[0] * u_r + db_i[0] * u_i + b_r * ux_r + b_i * ux_i); - Six[njju1] = -rootpq * (db_r[0] * u_i - db_i[0] * u_r + b_r * ux_i - b_i * ux_r); - Sry[njju1] = -rootpq * (db_r[1] * u_r + db_i[1] * u_i + b_r * uy_r + b_i * uy_i); - Siy[njju1] = -rootpq * (db_r[1] * u_i - db_i[1] * u_r + b_r * uy_i - b_i * uy_r); - Srz[njju1] = -rootpq * (db_r[2] * u_r + db_i[2] * u_i + b_r * uz_r + b_i * uz_i); - Siz[njju1] = -rootpq * (db_r[2] * u_i - db_i[2] * u_r + b_r * uz_i - b_i * uz_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = Srx[njju]; - Six[njjup] = -Six[njju]; - Sry[njjup] = Sry[njju]; - Siy[njjup] = -Siy[njju]; - Srz[njjup] = Srz[njju]; - Siz[njjup] = -Siz[njju]; - } - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = -Srx[njju]; - Six[njjup] = Six[njju]; - Sry[njjup] = -Sry[njju]; - Siy[njjup] = Siy[njju]; - Srz[njjup] = -Srz[njju]; - Siz[njjup] = Siz[njju]; - } - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int j = 0; j <= twojmax; j++) { - int jju = idxu_block[j]; - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - int ijk = ij+jju*ijnum; - Srx[ijk] = dsfac * Sr[ijk] * ux + sfac * Srx[ijk]; - Six[ijk] = dsfac * Si[ijk] * ux + sfac * Six[ijk]; - Sry[ijk] = dsfac * Sr[ijk] * uy + sfac * Sry[ijk]; - Siy[ijk] = dsfac * Si[ijk] * uy + sfac * Siy[ijk]; - Srz[ijk] = dsfac * Sr[ijk] * uz + sfac * Srz[ijk]; - Siz[ijk] = dsfac * Si[ijk] * uz + sfac * Siz[ijk]; - jju++; - } - } - - for (int k=0; k 1e-20) { - rij[ninside*3 + 0] = delx; - rij[ninside*3 + 1] = dely; - rij[ninside*3 + 2] = delz; - idxi[ninside] = ii; - ai[ninside] = gi; - aj[ninside] = gj; - ti[ninside] = itype; - tj[ninside] = atomtype[gj]; - ninside++; - pairnumsum[ii+1] += 1; - } - } - } - - pairnumsum[0] = 0; - for (int ii=0; ii j) - ik = lk + s; - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - theta = acos(costhe); - - for (int p=0; p rcutij) { - sfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - } - } - sfac *= wjelem[tj[ij]]; - - double r0inv; - double a_r, a_i, b_r, b_i; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int k=0; k 0) - snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &one, gd, &inc1); -} - -double MLPOD::calculate_energy(double *effectivecoeff, double *gd, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gd[nd1]; - double *d3 = &gd[nd1+nd2]; - double *d4 = &gd[nd1+nd2+nd3]; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // calculate energy for linear potentials - - double energy = 0.0; - for (int i=0; i< nd1234; i++) { - effectivecoeff[i] = 0.0; - energy += coeff[i]*gd[i]; - } - - // effective POD coefficients for calculating force - - double *c2 = &effectivecoeff[nd1]; - double *c3 = &effectivecoeff[nd1+nd2]; - double *c4 = &effectivecoeff[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) effectivecoeff[i] += coeff[i]; - - return energy; -} - -double MLPOD::calculate_energy(double *energycoeff, double *forcecoeff, double *gd, - double *gdall, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // sum global descriptors over all MPI ranks - - MPI_Allreduce(gd, gdall, nd1234, MPI_DOUBLE, MPI_SUM, world); - - for (int i=0; i< nd1234; i++) { - energycoeff[i] = 0.0; - forcecoeff[i] = 0.0; - } - - // effective POD coefficients for calculating force - - double *c2 = &forcecoeff[nd1]; - double *c3 = &forcecoeff[nd1+nd2]; - double *c4 = &forcecoeff[nd1+nd2+nd3]; - - // effective POD coefficients for calculating energy - - double *ce2 = &energycoeff[nd1]; - double *ce3 = &energycoeff[nd1+nd2]; - double *ce4 = &energycoeff[nd1+nd2+nd3]; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gdall[nd1]; - double *d3 = &gdall[nd1+nd2]; - double *d4 = &gdall[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) { - energycoeff[i] += coeff[i]; - forcecoeff[i] += coeff[i]; - } - - // calculate energy - - double energy = 0.0; - for (int i=0; i< nd1234; i++) - energy += energycoeff[i]*gd[i]; - - return energy; -} - -void MLPOD::pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} - -double MLPOD::energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij, - double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij) -{ - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *eatom = &tmpmem[0]; - - podArraySetValue(gd, 0.0, nd1234); - linear_descriptors_ij(gd, eatom, rij, &tmpmem[natom*nd1234], pairnumsum, atomtype, idxi, ti, tj, natom, Nij); - - // Need to do MPI_Allreduce on gd for parallel - - double energy = calculate_energy(effectivecoeff, gd, podcoeff); - - podArraySetValue(force, 0.0, 3*natom); - - calculate_force(force, effectivecoeff, rij, tmpmem, pairnumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); - - return energy; -} - - -void MLPOD::pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = pow(1.0 - costhe*costhe, 0.5); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} diff --git a/src/ML-POD/mlpod.h b/src/ML-POD/mlpod.h deleted file mode 100644 index 54e75988be..0000000000 --- a/src/ML-POD/mlpod.h +++ /dev/null @@ -1,308 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifndef LMP_MLPOD_H -#define LMP_MLPOD_H - -#include "pointers.h" - -#define DDOT ddot_ -#define DGEMV dgemv_ -#define DGEMM dgemm_ -#define DGETRF dgetrf_ -#define DGETRI dgetri_ -#define DSYEV dsyev_ -#define DPOSV dposv_ - -extern "C" { -double DDOT(int *, double *, int *, double *, int *); -void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *, - int *); -void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *, - double *, double *, int *); -void DGETRF(int *, int *, double *, int *, int *, int *); -void DGETRI(int *, double *, int *, int *, double *, int *, int *); -void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *); -void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *); -} - -namespace LAMMPS_NS { - -class MLPOD : protected Pointers { - - private: - // functions for reading input files - - void read_pod(const std::string &pod_file); - void read_coeff_file(const std::string &coeff_file); - - // functions for calculating/collating POD descriptors/coefficients for energies - - void podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin, - double rmax, int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *fatom, double *rij, double *e2ij, double *f2ij, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, - int nrbf, int nabf, int nelements, int natom, int Nij); - void poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3, - double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, - double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, - int nabf, int nelements, int Nij, int natom); - double quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, double *coeff23, - int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *c3, double *d3, double *coeff33, int *quadratic, int nc3); - double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4, - double *coeff234, int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3); - double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, - double *d3, double *coeff23, int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33, - int *quadratic, int nc3); - double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, - double *c4, double *d2, double *d3, double *d4, double *coeff234, - int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, - int nc3); - - // functions for calculating/collating SNAP descriptors/coefficients for energies - - void snapSetup(int twojmax, int ntypes); - void InitSnap(); - void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, - double *rij, double *wjelem, double *radelem, double rmin0, double rfac0, - double rcutfac, int *idxu_block, int *ti, int *tj, int twojmax, - int idxu_max, int ijnum, int switch_flag); - void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, int *type, - int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, - int nelements, int twojmax, int inum); - void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, int *map, int *ai, - int *tj, int idxu_max, int inum, int ijnum, int chemflag); - void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, - int idxu_max, int idxz_max, int nelements, int bnorm_flag, int inum); - void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, - int idxu_max, int idxz_max, int nelements, int inum); - void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, double *dulist_r, - double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, int *map, - int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, - int nelements, int bnorm_flag, int chemflag, int inum, int ijnum); - void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai, - int *aj, int *ti, int *tj, int natom, int Nij); - - // functions for calculating/collating POD descriptors/coefficients for forces - - void podradialbasis(double *rbf, double *xij, double *besselparams, double rin, double rmax, - int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex, - int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, - int *pairnumsum, int *ai, int *ti, int *tj, int nrbf, int nabf, int nelements, - int natom, int Nij); - void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, - double *besselparams, double *tmpmem, double rin, double rcut, int *pairnumsum, - int *atomtype, int *ai, int *ti, int *tj, int *elemindex, int *pdegree, - int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, - int natom); - void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, double *wjelem, - double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block, - int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag); - void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai, int *ti, - int *tj, int natom, int Nij); - void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - - // eigenproblem functions - - void podeigenvaluedecomposition(double *Phi, double *Lambda, double *besselparams, double rin, - double rcut, int besseldegree, int inversedegree, int nbesselpars, - int N); - - public: - MLPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); - - MLPOD(LAMMPS *lmp) : Pointers(lmp){}; - ~MLPOD() override; - - struct podstruct { - podstruct(); - virtual ~podstruct(); - - std::vector species; - int twobody[3]; - int threebody[4]; - int fourbody[4]; - int *pbc; - int *elemindex; - - int quadratic22[2]; - int quadratic23[2]; - int quadratic24[2]; - int quadratic33[2]; - int quadratic34[2]; - int quadratic44[2]; - int cubic234[3]; - int cubic333[3]; - int cubic444[3]; - int nelements; - int onebody; - int besseldegree; - int inversedegree; - - int quadraticpod; - - double rin; - double rcut; - double *besselparams; - double *coeff; - double *Phi2, *Phi3, *Phi4, *Lambda2, *Lambda3, *Lambda4; - - // variables declaring number of snapshots, descriptors, and combinations - - int nbesselpars = 3; - int ns2, ns3, - ns4; // number of snapshots for radial basis functions for linear POD potentials - int nc2, nc3, nc4; // number of chemical combinations for linear POD potentials - int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials - int nd1, nd2, nd3, nd4; // number of descriptors for linear POD potentials - int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials - int nd234, nd333, nd444; // number of descriptors for cubic POD potentials - int nrbf3, nabf3, nrbf4, nabf4; - int nd, nd1234; - - int snaptwojmax; // also used to tell if SNAP is used when allocating/deallocating - int snapchemflag; - double snaprfac0; - double snapelementradius[10]; - double snapelementweight[10]; - }; - - struct snastruct { - int twojmax; - int ncoeff; - int idxb_max; - int idxu_max; - int idxz_max; - int idxcg_max; - int ntypes; - int nelements; - int ndoubles; // number of multi-element pairs - int ntriples; // number of multi-element triplets - int bnormflag; - int chemflag; - int switchflag; - int bzeroflag; - int wselfallflag; - - double wself; - double rmin0; - double rfac0; - double rcutfac; - double rcutmax; - - int *map; // map types to [0,nelements) - int *idx_max; - int *idxz; - int *idxz_block; - int *idxb; - int *idxb_block; - int *idxu_block; - int *idxcg_block; - - double *rcutsq; - double *radelem; - double *wjelem; - double *bzero; - double *fac; - double *rootpqarray; - double *cglist; - }; - - podstruct pod; - snastruct sna; - - // functions for collecting/collating arrays - - void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2); - void podArraySetValue(double *y, double a, int n); - void podArrayCopy(double *y, double *x, int n); - void podArrayFill(int *output, int start, int length); - - // functions for calculating energy and force descriptors - - void podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, int *pairlist, - int *pairnumsum, int *atomtype, int *alist, int inum, int dim); - void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, - int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, - int natom, int Nij); - void quadratic_descriptors(double *d23, double *dd23, double *d2, double *d3, double *dd2, - double *dd3, int M2, int M3, int N); - void quadratic_descriptors(double *d33, double *dd33, double *d3, double *dd3, int M3, int N); - void cubic_descriptors(double *d234, double *dd234, double *d2, double *d3, double *d4, - double *dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N); - void cubic_descriptors(double *d333, double *Dd333, double *d3, double *Dd3, int M3, int N); - double calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp, - int natom); - double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, - int *pairnumsum, int *tmpint, int natom, int Nij); - - // functions for calculating energies and forces - - void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj, - int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum); - int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj, int *ti, - int *tj, int *pairnumsum, int *atomtype, int *numneigh, int *ilist, - int **jlist, int inum); - void linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj, int natom, - int Nij); - double calculate_energy(double *effectivecoeff, double *gd, double *coeff); - double calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *gdall, - double *coeff); - void calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - void calculate_force(double **force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, - double *gd, double *rij, double *tmpmem, int *pairnumsum, - int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, - int natom, int Nij); - -}; - -} // namespace LAMMPS_NS - -#endif diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index d106b11a18..b17aa5d08f 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -17,54 +17,138 @@ #include "pair_pod.h" -#include "mlpod.h" +#include "eapod.h" #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" +#include "math_const.h" +#include "math_special.h" #include "memory.h" #include "neigh_list.h" #include "neighbor.h" +#include "tokenizer.h" + +#include +#include +#include using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::powint; + +#define MAXLINE 1024 /* ---------------------------------------------------------------------- */ -PairPOD::PairPOD(LAMMPS *lmp) : - Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr), - energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr), tmpmem(nullptr), typeai(nullptr), - numneighsum(nullptr), rij(nullptr), idxi(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), - tj(nullptr) +PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) { single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - peratom_warn = true; + peratom_warn = false; - dim = 3; - nablockmax = 0; + ni = 0; + nimax = 0; nij = 0; - nijmax = 0; - szd = 0; + nijmax = 0; + atomBlockSize = 4096; + nAtomBlocks = 0; + + rij = nullptr; + fij = nullptr; + ei = nullptr; + typeai = nullptr; + numij = nullptr; + idxi = nullptr; + ai = nullptr; + aj = nullptr; + ti = nullptr; + tj = nullptr; + Phi = nullptr; + rbf = nullptr; + rbfx = nullptr; + rbfy = nullptr; + rbfz = nullptr; + abf = nullptr; + abfx = nullptr; + abfy = nullptr; + abfz = nullptr; + sumU = nullptr; + Centroids = nullptr; + Proj = nullptr; + bd = nullptr; + bdd = nullptr; + pd = nullptr; + pdd = nullptr; + coefficients = nullptr; + pn3 = nullptr; + pc3 = nullptr; + pa4 = nullptr; + pb4 = nullptr; + pc4 = nullptr; + ind23 = nullptr; + ind32 = nullptr; + ind33l = nullptr; + ind33r = nullptr; + ind34l = nullptr; + ind34r = nullptr; + ind44l = nullptr; + ind44r = nullptr; + elemindex = nullptr; } /* ---------------------------------------------------------------------- */ PairPOD::~PairPOD() { - free_tempmemory(); - memory->destroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->destroy(energycoeff); - memory->destroy(forcecoeff); - - delete podptr; + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(Phi); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + memory->destroy(sumU); + memory->destroy(Centroids); + memory->destroy(Proj); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coefficients); + memory->destroy(pn3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(ind23); + memory->destroy(ind32); + memory->destroy(ind33l); + memory->destroy(ind33r); + memory->destroy(ind34l); + memory->destroy(ind34r); + memory->destroy(ind44l); + memory->destroy(ind44r); + memory->destroy(elemindex); + delete fastpodptr; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -91,67 +175,94 @@ void PairPOD::compute(int eflag, int vflag) int *type = atom->type; int *ilist = list->ilist; int inum = list->inum; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; - // initialize global descriptors to zero - - int nd1234 = podptr->pod.nd1234; - podptr->podArraySetValue(gd, 0.0, nd1234); + double rcutsq = rcut*rcut; + double evdwl = 0.0; + int blockMode = 0; + if (blockMode==0) { for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory - if (nijmax < jnum) { nijmax = MAX(nijmax, jnum); - nablockmax = 1; - free_tempmemory(); - estimate_tempmemory(); - allocate_tempmemory(); + fastpodptr->free_temp_memory(); + fastpodptr->allocate_temp_memory(nijmax); } - // get neighbor pairs for atom i + double *rij1 = &fastpodptr->tmpmem[0]; + double *fij1 = &fastpodptr->tmpmem[3*nijmax]; + double *tmp = &fastpodptr->tmpmem[6*nijmax]; + int *ai1 = &fastpodptr->tmpint[0]; + int *aj1 = &fastpodptr->tmpint[nijmax]; + int *ti1 = &fastpodptr->tmpint[2*nijmax]; + int *tj1 = &fastpodptr->tmpint[3*nijmax]; + lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); + + evdwl = fastpodptr->peratomenergyforce(fij1, rij1, tmp, ti1, tj1, nij); + + // tally atomic energy to global energy + ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); + // tally atomic force to global force + tallyforce(f, fij1, ai1, aj1, nij); - // compute global POD descriptors for atom i - - podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti, - tj, 1, nij); + // tally atomic stress + if (vflag) { + for (int jj = 0; jj < nij; jj++) { + int j = aj1[jj]; + ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0, + fij1[0 + 3*jj],fij1[1 + 3*jj],fij1[2 + 3*jj], + -rij1[0 + 3*jj], -rij1[1 + 3*jj], -rij1[2 + 3*jj]); + } + } + } } + else if (blockMode == 1) { + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd = podptr->pod.nd; - bigint natom = atom->natoms; - - for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++) - newpodcoeff[j] = podcoeff[j] / (natom); - - for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++) - newpodcoeff[j] = podcoeff[j] / (natom * natom); - - // compute energy and effective coefficients - eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff); - - for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; - - // get neighbor pairs for atom i - - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); - - // compute atomic force for atom i - - podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj, - 1, nij); + int nmax = 0; + for (int block =0; blockdestroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(energycoeff); - memory->destroy(forcecoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->create(podcoeff, podptr->pod.nd, "pair:podcoeff"); - memory->create(newpodcoeff, podptr->pod.nd, "pair:newpodcoeff"); - memory->create(energycoeff, podptr->pod.nd1234, "pair:energycoeff"); - memory->create(forcecoeff, podptr->pod.nd1234, "pair:forcecoeff"); - memory->create(gd, podptr->pod.nd1234, "pair:gd"); - memory->create(gdall, podptr->pod.nd1234, "pair:gdall"); - podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd); - podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd); + if (fastpodptr->nClusters > 1) { + if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); + if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); } + + copy_data_from_pod_class(); + rcut = fastpodptr->rcut; + + memory->destroy(fastpodptr->tmpmem); + memory->destroy(fastpodptr->tmpint); for (int ii = 0; ii < np1; ii++) - for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut; + for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = fastpodptr->rcut * fastpodptr->rcut; } /* ---------------------------------------------------------------------- @@ -222,7 +329,7 @@ void PairPOD::init_style() neighbor->add_request(this, NeighConst::REQ_FULL); // reset flag to print warning about per-atom energies or stresses - peratom_warn = true; + peratom_warn = false; } /* ---------------------------------------------------------------------- @@ -232,7 +339,16 @@ void PairPOD::init_style() double PairPOD::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); - return podptr->pod.rcut; + + double rcut = 0.0; + rcut = fastpodptr->rcut; + + return rcut; +} + +void PairPOD::allocate() +{ + allocated = 1; } /* ---------------------------------------------------------------------- @@ -245,67 +361,13 @@ double PairPOD::memory_usage() return bytes; } -void PairPOD::free_tempmemory() +void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, + double **x, int **firstneigh, int *atomtypes, int *map, + int *numneigh, double rcutsq, int gi) { - memory->destroy(rij); - memory->destroy(idxi); - memory->destroy(ai); - memory->destroy(aj); - memory->destroy(ti); - memory->destroy(tj); - memory->destroy(numneighsum); - memory->destroy(typeai); - memory->destroy(tmpmem); -} - -void PairPOD::allocate_tempmemory() -{ - memory->create(rij, dim * nijmax, "pair:rij"); - memory->create(idxi, nijmax, "pair:idxi"); - memory->create(ai, nijmax, "pair:ai"); - memory->create(aj, nijmax, "pair:aj"); - memory->create(ti, nijmax, "pair:ti"); - memory->create(tj, nijmax, "pair:tj"); - memory->create(numneighsum, nablockmax + 1, "pair:numneighsum"); - memory->create(typeai, nablockmax, "pair:typeai"); - memory->create(tmpmem, szd, "pair:tmpmem"); -} - -void PairPOD::estimate_tempmemory() -{ - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int ns2 = podptr->pod.ns2; - int ns3 = podptr->pod.ns3; - - szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7; - int szsnap = 0; - if (podptr->sna.twojmax > 0) { - szsnap += nijmax * dim; - szsnap += MAX(2 * podptr->sna.idxu_max * nijmax, - 2 * podptr->sna.idxz_max * podptr->sna.ndoubles * - nablockmax); // (Ur, Ui) and (Zr, Zi) - szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi - szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax, - 2 * podptr->sna.idxu_max * podptr->sna.nelements * - nablockmax); // dblist and (Utotr, Utoti) - } - - szd = MAX(szsnap, szd); - szd = nablockmax * (podptr->pod.nd1234) + szd; -} - -void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, - int *numneigh, int gi) -{ - - double rcutsq = podptr->pod.rcut * podptr->pod.rcut; - nij = 0; int itype = map[atomtypes[gi]] + 1; int m = numneigh[gi]; - typeai[0] = itype; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j double delx = x[gj][0] - x[gi][0]; // xj - xi @@ -313,18 +375,1293 @@ void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int double delz = x[gj][2] - x[gi][2]; // xj - xi double rsq = delx * delx + dely * dely + delz * delz; if (rsq < rcutsq && rsq > 1e-20) { - rij[nij * 3 + 0] = delx; - rij[nij * 3 + 1] = dely; - rij[nij * 3 + 2] = delz; - idxi[nij] = 0; - ai[nij] = gi; - aj[nij] = gj; - ti[nij] = itype; - tj[nij] = map[atomtypes[gj]] + 1; + rij1[nij * 3 + 0] = delx; + rij1[nij * 3 + 1] = dely; + rij1[nij * 3 + 2] = delz; + ai1[nij] = gi; + aj1[nij] = gj; + ti1[nij] = itype; + tj1[nij] = map[atomtypes[gj]] + 1; nij++; } } - - numneighsum[0] = 0; - numneighsum[1] = nij; } + +void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) +{ + for (int i=0; i 1e-20) n++; + } + numij[1+i] = n; + } +} + +int PairPOD::numberOfNeighbors() +{ + int n = 0; + for (int i=1; i<=ni; i++) { + n += numij[i]; + numij[i] += numij[i-1]; + } + return n; +} + +void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, + int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) +{ + for (int i=0; i 1e-20) { + int nij1 = nij0 + k; + rij[nij1 * 3 + 0] = delx; + rij[nij1 * 3 + 1] = dely; + rij[nij1 * 3 + 2] = delz; + idxi[nij1] = i; + ai[nij1] = gi; + aj[nij1] = gj; + ti[nij1] = itype; + tj[nij1] = map[atomtypes[gj]] + 1; + k++; + } + } + } +} + +void PairPOD::tallyforce(double **force, double *fij, int *ai, int *aj, int N) +{ + for (int n=0; nnelements; // number of elements + onebody = fastpodptr->onebody; // one-body descriptors + besseldegree = fastpodptr->besseldegree; // degree of Bessel functions + inversedegree = fastpodptr->inversedegree; // degree of inverse functions + nbesselpars = fastpodptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = fastpodptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = fastpodptr->ns; // number of snapshots for radial basis functions + nl1 = fastpodptr->nl1; // number of one-body descriptors + nl2 = fastpodptr->nl2; // number of two-body descriptors + nl3 = fastpodptr->nl3; // number of three-body descriptors + nl4 = fastpodptr->nl4; // number of four-body descriptors + nl23 = fastpodptr->nl23; // number of two-body x three-body descriptors + nl33 = fastpodptr->nl33; // number of three-body x three-body descriptors + nl34 = fastpodptr->nl34; // number of three-body x four-body descriptors + nl44 = fastpodptr->nl44; // number of four-body x four-body descriptors + n23 = fastpodptr->n23; + n32 = fastpodptr->n32; + nl = fastpodptr->nl; // number of local descriptors + nrbf2 = fastpodptr->nrbf2; + nrbf3 = fastpodptr->nrbf3; + nrbf4 = fastpodptr->nrbf4; + nrbfmax = fastpodptr->nrbfmax; // number of radial basis functions + nabf3 = fastpodptr->nabf3; // number of three-body angular basis functions + nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions + K3 = fastpodptr->K3; // number of three-body monomials + K4 = fastpodptr->K4; // number of four-body monomials + Q4 = fastpodptr->Q4; // number of four-body monomial coefficients + nClusters = fastpodptr->nClusters; // number of environment clusters + nComponents = fastpodptr->nComponents; // number of principal components + Mdesc = fastpodptr->Mdesc; // number of base descriptors + + rin = fastpodptr->rin; + rcut = fastpodptr->rcut; + rmax = rcut - rin; + besselparams[0] = fastpodptr->besselparams[0]; + besselparams[1] = fastpodptr->besselparams[1]; + besselparams[2] = fastpodptr->besselparams[2]; + + memory->create(abftm, 4*K3, "abftm"); + memory->create(elemindex, nelements*nelements, "elemindex"); + for (int i=0; ielemindex[i]; + + memory->create(Phi, ns * ns, "pair_pod:Phi"); + for (int i=0; iPhi[i]; + + memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); + for (int i=0; icoeff[i]; + + if (nClusters > 1) { + memory->create(Proj, Mdesc * nComponents * nelements, "pair_pod:Proj"); + for (int i=0; iProj[i]; + + memory->create(Centroids, nClusters * nComponents * nelements, "pair_pod:Centroids"); + for (int i=0; iCentroids[i]; + } + + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + for (int i=0; ipn3[i]; + for (int i=0; ipc3[i]; + for (int i=0; ipq3[i]; + for (int i=0; ipa4[i]; + for (int i=0; ipb4[i]; + for (int i=0; ipc4[i]; + + memory->create(ind23, n23, "pair_pod:ind23"); + memory->create(ind32, n32, "pair_pod:ind32"); + memory->create(ind33l, nl33, "pair_pod:ind33l"); + memory->create(ind33r, nl33, "pair_pod:ind33r"); + memory->create(ind34l, nl34, "pair_pod:ind34l"); + memory->create(ind34r, nl34, "pair_pod:ind34r"); + memory->create(ind44l, nl44, "pair_pod:ind44l"); + memory->create(ind44r, nl44, "pair_pod:ind44r"); + for (int i=0; iind23[i]; + for (int i=0; iind32[i]; + for (int i=0; iind33l[i]; + for (int i=0; iind33r[i]; + for (int i=0; iind34l[i]; + for (int i=0; iind34r[i]; + for (int i=0; iind44l[i]; + for (int i=0; iind44r[i]; +} + +void PairPOD::grow_atoms(int Ni) +{ + if (Ni > nimax) { + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(sumU); + memory->destroy(bd); + memory->destroy(pd); + nimax = Ni; + memory->create(ei, nimax, "pair_pod:ei"); + memory->create(typeai, nimax, "pair_pod:typeai"); + memory->create(numij, nimax+1, "pair_pod:typeai"); + int n = nimax * nelements * K3 * nrbfmax; + if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + memory->create(sumU, n , "pair_pod:sumU"); + memory->create(bd, nimax * Mdesc, "pair_pod:bd"); + memory->create(pd, nimax * nClusters, "pair_pod:pd"); + + for (int i=0; i<=nimax; i++) numij[i] = 0; + } +} + +void PairPOD::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + memory->destroy(bdd); + memory->destroy(pdd); + nijmax = Nij; + memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); + memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); + memory->create(idxi, nijmax, "pair_pod:idxi"); + memory->create(ai, nijmax, "pair_pod:ai"); + memory->create(aj, nijmax, "pair_pod:aj"); + memory->create(ti, nijmax, "pair_pod:ti"); + memory->create(tj, nijmax, "pair_pod:tj"); + memory->create(rbf, nijmax * nrbfmax, "pair_pod:rbf"); + memory->create(rbfx, nijmax * nrbfmax, "pair_pod:rbfx"); + memory->create(rbfy, nijmax * nrbfmax, "pair_pod:rbfy"); + memory->create(rbfz, nijmax * nrbfmax, "pair_pod:rbfz"); + int kmax = (K3 > ns) ? K3 : ns; + memory->create(abf, nijmax * kmax, "pair_pod:abf"); + memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); + memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); + memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); + memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); + memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); + } +} + +void PairPOD::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) +{ + if (intervalSize <= 0) { + printf("Interval size must be a positive integer.\n"); + return -1; + } + + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +void PairPOD::radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij) +{ + // Loop over all neighboring atoms + for (int n=0; n0) && (Nij>0)) { + twobodydescderiv(d2, dd2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni, Nij); + + threebodydesc(d3, Ni); + threebodydescderiv(dd3, Ni, Nij); + + if ((nl23>0) && (Nij>2)) { + fourbodydesc23(d23, d2, d3, Ni); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, Ni, Nij); + } + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + fourbodydescderiv(dd4, Ni, Nij); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); + } + } + } +} + +void PairPOD::environment_descriptors(double *ei, double *cb, double *B, int Ni) +{ + double *P = &abf[0]; + double *cp = &abfx[0]; + double *pca = &abfy[0]; // Ni*nComponents + double *D = &abfz[0]; // Ni*nClusters + double *sumD = &rbf[0]; // Ni + + double *proj = &Proj[0]; + double *cent = &Centroids[0]; + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + + int nCom = nComponents; + int nCls = nClusters; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + for (int idx=0; idx 1) { + double *cb = &sumU[0]; + environment_descriptors(ei, cb, bd, Ni); + + int N3 = 3*Nij; + for (int n=0; n( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::savedatafordebugging() +{ + saveintmatrix2binfile("podtypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podnumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podai.bin", ai, nij, 1); + saveintmatrix2binfile("podaj.bin", aj, nij, 1); + saveintmatrix2binfile("podti.bin", ti, nij, 1); + saveintmatrix2binfile("podtj.bin", tj, nij, 1); + saveintmatrix2binfile("podidxi.bin", idxi, nij, 1); + savematrix2binfile("podrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podabf.bin", abf, kmax, nij); + savematrix2binfile("podabfx.bin", abfx, kmax, nij); + savematrix2binfile("podabfy.bin", abfy, kmax, nij); + savematrix2binfile("podabfz.bin", abfz, kmax, nij); + savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podbd.bin", bd, ni, Mdesc); + savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podrij.bin", rij, 3, nij); + savematrix2binfile("podfij.bin", fij, 3, nij); + savematrix2binfile("podei.bin", ei, ni, 1); + error->all(FLERR, "Save data and stop the run for debugging"); +} + diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 62b6e99f3b..90600e7e13 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -25,7 +25,7 @@ PairStyle(pod,PairPOD); namespace LAMMPS_NS { class PairPOD : public Pair { - public: +public: PairPOD(class LAMMPS *); ~PairPOD() override; void compute(int, int) override; @@ -36,42 +36,122 @@ class PairPOD : public Pair { double init_one(int, int) override; double memory_usage() override; - int dim; // typically 3 + void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, + double rcutsq, int i); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); + void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, + double rcutsq, int i1, int i2); + void tallyenergy(double *ei, int istart, int Ni); + void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); + void tallyforce(double **force, double *fij, int *ai, int *aj, int N); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + int numberOfNeighbors(); + + void copy_data_from_pod_class(); + void radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij); + void orthogonalradialbasis(int Nij); + void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); + void radialangularsum(int Ni, int Nij); + void radialangularsum2(int Ni, int Nij); + void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); + void threebodydesc(double *d3, int Ni); + void threebodydescderiv(double *dd3, int Ni, int Nij); + void extractsumU(int Ni); + void fourbodydesc(double *d4, int Ni); + void fourbodydescderiv(double *dd4, int Ni, int Nij); + void fourbodydesc23(double *d23, double *d2, double *d3, int Ni); + void fourbodydescderiv23(double* dd23, double *d2, double *d3, double *dd2, double *dd3, int *idxi, int Ni, int N); + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, + int n12, int nd1, int nd2, int Ni); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int *idxi, int n12, int nd1, int nd2, int Ni, int Nij); + void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); + void environment_descriptors(double *ei, double *cb, double *B, int Ni); + void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - double *gd; // global linear descriptors - double *gdall; // global linear descriptors summed over all MPI ranks - double *podcoeff; // POD coefficients - double *newpodcoeff; // normalized POD coefficients - double *energycoeff; // energy coefficients - double *forcecoeff; // force coefficients + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + void savedatafordebugging(); - void estimate_tempmemory(); - void free_tempmemory(); - void allocate_tempmemory(); +protected: + class EAPOD *fastpodptr; + virtual void allocate(); + void grow_atoms(int Ni); + void grow_pairs(int Nij); - void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, - int i); + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks + + int ni; // total number of atoms i + int nij; // total number of pairs (i,j) + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) - protected: - int nablockmax; // maximum number of atoms per computation block - int nij; // number of atom pairs - int nijmax; // maximum number of atom pairs - int szd; // size of tmpmem + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors - class MLPOD *podptr; - - // temporary arrays for computation blocks - - double *tmpmem; // temporary memory - int *typeai; // types of atoms I only - int *numneighsum; // cumulative sum for an array of numbers of neighbors + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + double *rij; // (xj - xi) for all pairs (I, J) - int *idxi; // storing linear indices for all pairs (I, J) + double *fij; // force for all pairs (I, J) + double *ei; // energy for each atom I + int *typeai; // types of atoms I only + int *numij; // number of pairs (I, J) for each atom I + int *idxi; // storing linear indices of atom I for all pairs (I, J) int *ai; // IDs of atoms I for all pairs (I, J) int *aj; // IDs of atoms J for all pairs (I, J) int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) + double besselparams[3]; + double *Phi ; // eigenvectors matrix ns x ns + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *abf; // angular basis functions nij x K3 + double *abfx; // x-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfz; // z-derivatives of angular basis functions nij x K3 + double *abftm ; // angular basis functions 4 x K3 + double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors ni x Mdesc + double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *pd; // environment probability descriptors ni x nClusters + double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters + double *coefficients; // coefficients nCoeffPerElement x nelements + int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *ind23; // n23 + int *ind32; // n32 + int *ind33l, *ind33r; // nl33 + int *ind34l, *ind34r; // nl34 + int *ind44l, *ind44r; // nl44 + int *elemindex; + bool peratom_warn; // print warning about missing per-atom energies or stresses }; From be237f88f6b906147da56d163b5c8a13b09fcd96 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 13 Feb 2024 18:49:11 -0500 Subject: [PATCH 02/38] update kokkospod --- src/KOKKOS/pair_pod_kokkos.cpp | 560 +++++++++++++--------------- src/KOKKOS/pair_pod_kokkos.h | 68 ++-- src/ML-POD/eapod.cpp | 57 +-- src/ML-POD/pair_pod.cpp | 663 ++++++++++++++++++++++++++------- src/ML-POD/pair_pod.h | 33 +- 5 files changed, 836 insertions(+), 545 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 31962f6a2f..d53239da8e 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -76,8 +76,8 @@ PairPODKokkos::~PairPODKokkos() for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); for (int i=10; i<20; i++) printf("%g ", comptime[i]); - printf("\n"); - for (int i=20; i<30; i++) printf("%g ", comptime[i]); +// printf("\n"); +// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); } @@ -290,32 +290,37 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) nij = NeighborCount(numij, rcutsq, gi1, ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; begin = std::chrono::high_resolution_clock::now(); // obtain the neighbors within rcut NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; // compute atomic energy and force for the current atom block begin = std::chrono::high_resolution_clock::now(); - blockatomenergyforce(ni, nij); + blockatom_energyforce(ei, fij, ni, nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + begin = std::chrono::high_resolution_clock::now(); // tally atomic energy to global energy - tallyenergy(gi1, ni); + tallyenergy(ei, gi1, ni); // tally atomic force to global force - tallyforce(nij); + tallyforce(fij, ai, aj, nij); // tally atomic stress if (vflag) { - tallystress(nij); + tallystress(fij, rij, ai, aj, nij); } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; + //savedatafordebugging(); } @@ -354,8 +359,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) nl33 = podptr->nl33; // number of three-body x three-body descriptors nl34 = podptr->nl34; // number of three-body x four-body descriptors nl44 = podptr->nl44; // number of four-body x four-body descriptors - n23 = podptr->n23; - n32 = podptr->n32; nl = podptr->nl; // number of local descriptors nrbf2 = podptr->nrbf2; nrbf3 = podptr->nrbf3; @@ -439,8 +442,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) for (int i = 0; i < Q4; i++) h_pc4[i] = podptr->pc4[i]; Kokkos::deep_copy(pc4, h_pc4); - MemKK::realloc_kokkos(ind23, "pair_pod:ind23", n23); - MemKK::realloc_kokkos(ind32, "pair_pod:ind32", n32); MemKK::realloc_kokkos(ind33l, "pair_pod:ind33l", nl33); MemKK::realloc_kokkos(ind33r, "pair_pod:ind33r", nl33); MemKK::realloc_kokkos(ind34l, "pair_pod:ind34l", nl34); @@ -448,14 +449,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); - auto h_ind23 = Kokkos::create_mirror_view(ind23); - for (int i = 0; i < n23; i++) h_ind23[i] = podptr->ind23[i]; - Kokkos::deep_copy(ind23, h_ind23); - - auto h_ind32 = Kokkos::create_mirror_view(ind32); - for (int i = 0; i < n32; i++) h_ind32[i] = podptr->ind32[i]; - Kokkos::deep_copy(ind32, h_ind32); - auto h_ind33l = Kokkos::create_mirror_view(ind33l); for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; Kokkos::deep_copy(ind33l, h_ind33l); @@ -520,10 +513,10 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; - if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); - + MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); + if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); Kokkos::deep_copy(numij, 0); } } @@ -889,19 +882,32 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf } template -void PairPODKokkos::twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, + int l_nrbf2, const int Ni, const int Nij) { int totalIterations = l_nrbf2 * Nij; - Kokkos::parallel_for("TwoBodyDescDeriv", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m - int i1 = 3*(n + Nij * m + Nij * l_nrbf2 * (l_tj(n) - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj(n) Kokkos::atomic_add(&d2(l_idxi(n) + Ni * (m + l_nrbf2 * (l_tj(n) - 1))), l_rbf(i2)); // Add the radial basis function to the corresponding descriptor - dd2(0 + i1) = l_rbfx(i2); // Add the derivative with respect to x to the corresponding descriptor derivative - dd2(1 + i1) = l_rbfy(i2); // Add the derivative with respect to y to the corresponding descriptor derivative - dd2(2 + i1) = l_rbfz(i2); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + int i1 = 3*n; + double c = cb2(l_idxi(n) + Ni*m + Ni*l_nrbf2*(l_tj(n) - 1)); + Kokkos::atomic_add(&fij(0 + i1), c*l_rbfx(i2)); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + i1), c*l_rbfy(i2)); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative }); } @@ -935,14 +941,14 @@ void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po } template -void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, +void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, - int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) { int totalIterations = l_nrbf3 * Nij; if (l_nelements==1) { - Kokkos::parallel_for("ThreeBodyDescDeriv1", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("threebody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Calculate j using integer division int m = idx % l_nrbf3; // Calculate m using modulo operation int idxR = j + Nij * m; // Pre-compute the index for rbf @@ -950,35 +956,35 @@ void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); - + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(l_idxi(j) + Ni*p + Ni*l_nabf3*m); int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; - int baseIdx = 3 * j + 3 * Nij * (p + l_nabf3 * m); // Pre-compute the base index for dd3 + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = 2.0 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); int idxA = j + Nij*idxNQ; // Pre-compute the index for abf double abfA = l_abf(idxA); // Use the pre-computed indices to update dd3 - tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); - tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } - dd3(baseIdx) = tmp1; - dd3(baseIdx + 1) = tmp2; - dd3(baseIdx + 2) = tmp3; } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { - int N3 = 3 * Nij * l_nabf3 * l_nrbf3; - Kokkos::parallel_for("ThreeBodyDescDeriv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Derive the original j value int m = idx % l_nrbf3; // Derive the original m value int i2 = l_tj(j) - 1; @@ -988,30 +994,31 @@ void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; - int jmp = 3 * j + 3 * Nij * (p + l_nabf3 * m); - for (int i1 = 0; i1 < l_nelements; i1++) { - int c3 = (i1 == i2) ? 2 : 1; - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; + int nn = l_pn3(p + 1) - n1; + int jmp = l_idxi(j) + Ni*(p + l_nabf3*m); + for (int i1 = 0; i1 < l_nelements; i1++) { + double c3 = (i1 == i2) ? 2.0 : 1.0; + c3 = c3 * cb3(jmp + N3*l_elemindex(i2 + l_nelements * i1)); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index int idxA = j + Nij*idxNQ; // Pre-compute the index for abf double abfA = l_abf(idxA); - double f = c3*l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); - tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); - tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } - int ii = jmp + N3 * l_elemindex(i2 + l_nelements * i1); - dd3(0 + ii) = tmp1; - dd3(1 + ii) = tmp2; - dd3(2 + ii) = tmp3; } } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } } @@ -1052,14 +1059,14 @@ void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po } template -void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, +void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, - int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; if (l_nelements==1) { - Kokkos::parallel_for("fourbodydescderiv1", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value int m = idx % l_nrbf4; // Derive the original m value int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); @@ -1068,20 +1075,17 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double rbfxBase = l_rbfx(baseIdxJ); double rbfyBase = l_rbfy(baseIdxJ); double rbfzBase = l_rbfz(baseIdxJ); - + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int kk = p + l_nabf4 * m; - int ii = 3 * Nij * kk; - int baseIdx = 3 * j + ii; - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; + double c4 = cb4(l_idxi(j) + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - int c = l_pc4(idxNQ); + double c = c4 * l_pc4[idxNQ]; int j1 = l_pb4(idxNQ); int j2 = l_pb4(idxNQ + l_Q4); int j3 = l_pb4(idxNQ + 2 * l_Q4); @@ -1102,25 +1106,26 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double abfBaseJ2 = l_abf(baseIdxJ2); double abfBaseJ3 = l_abf(baseIdxJ3); // Update dd4 using pre-computed indices - tmp1 += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + fx += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + t13 * (l_abfx(baseIdxJ2) * rbfBase + rbfxBase * abfBaseJ2) + t23 * (l_abfx(baseIdxJ1) * rbfBase + rbfxBase * abfBaseJ1); - tmp2 += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + fy += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + t13 * (l_abfy(baseIdxJ2) * rbfBase + rbfyBase * abfBaseJ2) + t23 * (l_abfy(baseIdxJ1) * rbfBase + rbfyBase * abfBaseJ1); - tmp3 += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + fz += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + t13 * (l_abfz(baseIdxJ2) * rbfBase + rbfzBase * abfBaseJ2) + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); } - dd4(baseIdx) = tmp1; - dd4(baseIdx + 1) = tmp2; - dd4(baseIdx + 2) = tmp3; } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { - int N3 = 3*Nij * l_nabf4 * l_nrbf4; - Kokkos::parallel_for("fourbodydescderiv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value int m = idx % l_nrbf4; // Derive the original m value int idxM = j + Nij * m; @@ -1129,20 +1134,20 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double rbfyM = l_rbfy(idxM); double rbfzM = l_rbfz(idxM); int typej = l_tj(j) - 1; + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int jpm = 3 * j + 3 * Nij * (p + l_nabf4 * m); + int jpm = l_idxi(j) + Ni*p + Ni*l_nabf4*m; int k = 0; for (int i1 = 0; i1 < l_nelements; i1++) { for (int i2 = i1; i2 < l_nelements; i2++) { for (int i3 = i2; i3 < l_nelements; i3++) { - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; for (int q = 0; q < nn; q++) { - int c = l_pc4(n1 + q); + double c = l_pc4(n1 + q) * cb4(jpm + N3*k); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); int j3 = l_pb4(n1 + q + 2 * l_Q4); @@ -1175,74 +1180,34 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, // Compute contributions for each condition if (typej == i3) { - tmp1 += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); - tmp2 += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); - tmp3 += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + fy += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + fz += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); } if (typej == i2) { - tmp1 += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); - tmp2 += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); - tmp3 += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + fx += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + fy += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + fz += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); } if (typej == i1) { - tmp1 += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); - tmp2 += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); - tmp3 += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); } } - int baseIdx = jpm + N3 * k; - dd4(0 + baseIdx) = tmp1; - dd4(1 + baseIdx) = tmp2; - dd4(2 + baseIdx) = tmp3; k += 1; } } } } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } } -template -void PairPODKokkos::fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, - t_pod_1i l_ind32, int l_n23, int l_n32, int Ni) -{ - int totalIterations = l_n32 * l_n23 * Ni; - Kokkos::parallel_for("fourbodydesc23", totalIterations, KOKKOS_LAMBDA(int idx) { - int n = idx % Ni; - int temp = idx / Ni; - int i = temp % l_n23; - int j = temp / l_n23; - - int indexDst = n + Ni * i + Ni * l_n23 * j; - int indexSrc2 = n + Ni * l_ind23(i); - int indexSrc3 = n + Ni * l_ind32(j); - d23(indexDst) = d2(indexSrc2) * d3(indexSrc3); - }); -} - -template -void PairPODKokkos::fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, - t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N) -{ - int totalIterations = l_n32 * l_n23 * Ni; - Kokkos::parallel_for("fourbodydescderiv23", totalIterations, KOKKOS_LAMBDA(int idx) { - int n = idx % N; - int temp = idx / N; - int i = temp % l_n23; - int j = temp / l_n23; - - int k = 3 * (n + N * i + N * l_n23 * j); - int k1 = 3 * n + 3 * N * l_ind23(i); - int k2 = 3 * n + 3 * N * l_ind32(i); - int m1 = l_idxi(n) + Ni * l_ind23(i); - int m2 = l_idxi(n) + Ni * l_ind32(i); - dd23(0 + k) = d2(m1) * dd3(0 + k2) + dd2(0 + k1) * d3(m2); - dd23(1 + k) = d2(m1) * dd3(1 + k2) + dd2(1 + k1) * d3(m2); - dd23(2 + k) = d2(m1) * dd3(2 + k2) + dd2(2 + k1) * d3(m2); - }); -} - template void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) { @@ -1256,19 +1221,21 @@ void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2 } template -void PairPODKokkos::crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, - t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij) -{ - int totalIterations = 3*n12*Nij; - Kokkos::parallel_for("crossdescderiv", totalIterations, KOKKOS_LAMBDA(int idx) { - int d = idx % 3; - int tmp = idx / 3; - int n = tmp % Nij; - int i = tmp / Nij; - int k1 = d + 3 * n + 3 * Nij * ind1(i); - int k2 = d + 3 * n + 3 * Nij * ind2(i); - dd12(idx) = d1(l_idxi(n) + Ni * ind1(i)) * dd2(k2) + dd1(k1) * d2(l_idxi(n) + Ni * ind2(i)); - }); +void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; // Ni + int m = idx / Ni; // n12 + int k1 = ind1(m); // dd1 + int k2 = ind2(m); // dd2 + int m1 = n + Ni * k1; // d1 + int m2 = n + Ni * k2; // d2 + double c = c12(n + Ni * m); + Kokkos::atomic_add(&cb1(m1), c * d2(m2)); + Kokkos::atomic_add(&cb2(m2), c * d1(m1)); + }); } template @@ -1280,7 +1247,7 @@ void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) } template -void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij) +void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij) { auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); @@ -1288,17 +1255,9 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); - auto d23 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl23))); - auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23), Ni * (nl2 + nl3 + nl4 + nl23 + nl33))); - auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); - auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); - auto dd2 = Kokkos::subview(bdd, std::make_pair(0, 3 * Nij * nl2)); - auto dd3 = Kokkos::subview(bdd, std::make_pair(3 * Nij * nl2, 3 * Nij * (nl2 + nl3))); - auto dd4 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3), 3 * Nij * (nl2 + nl3 + nl4))); - auto dd23 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4), 3 * Nij * (nl2 + nl3 + nl4 + nl23))); - auto dd33 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33))); - auto dd34 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); - auto dd44 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); begin = std::chrono::high_resolution_clock::now(); radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, @@ -1318,8 +1277,7 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d begin = std::chrono::high_resolution_clock::now(); set_array_to_zero(d2, Ni*nl2); - set_array_to_zero(dd2, 3*Nij*nl2); - twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, idxi, tj, nrbfmax, nrbf2, Ni, Nij); + twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; @@ -1344,14 +1302,6 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(dd3, 3*Nij*nl3); - threebodydescderiv(dd3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, - idxi, tj, pc3, pn3, elemindex, nelements, nrbfmax, nrbf3, nabf3, K3, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl4 > 0) && (Nij>2)) { @@ -1360,59 +1310,67 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - //set_array_to_zero(dd4, 3*Nij*nl4); - fourbodydescderiv(dd4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, - pa4, pb4, pc4, elemindex, nelements, nrbfmax, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } - if ((nl23>0) && (Nij>2)) { - fourbodydesc23(d23, d2, d3, ind23, ind32, n23, n32, Ni); - fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, ind23, ind32, n23, n32, Ni, Nij); - } - if ((nl33>0) && (Nij>3)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); - crossdescderiv(dd33, d3, d3, dd3, dd3, idxi, ind33l, ind33r, nl33, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl34>0) && (Nij>4)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); - crossdescderiv(dd34, d3, d4, dd3, dd4, idxi, ind34l, ind34r, nl34, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[20] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl44>0) && (Nij>5)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); - crossdescderiv(dd44, d4, d4, dd4, dd4, idxi, ind44l, ind44r, nl44, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[21] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; } } template -void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) -{ - auto P = abf; - auto cp = abfx; - auto pca = abfy; // Ni*nComponents - auto D = abfz; // Ni*nClusters - auto sumD = rbf; // Ni +void PairPODKokkos::blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto cefs = coefficients; + auto tyai = typeai; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int m=0; m +void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto P = Kokkos::subview(pd, std::make_pair(0, Ni * nClusters)); + auto cp = Kokkos::subview(pd, std::make_pair(Ni * nClusters, 2 * Ni * nClusters)); + auto D = Kokkos::subview(pd, std::make_pair(2 * Ni * nClusters, 3 * Ni * nClusters)); + auto pca = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters, 3 * Ni * nClusters + Ni * nComponents)); + auto sumD = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters + Ni * nComponents, 3 * Ni * nClusters + Ni * nComponents + Ni)); + auto proj = Proj; auto cent = Centroids; auto cefs = coefficients; @@ -1512,91 +1470,78 @@ void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d c } template -void PairPODKokkos::blockatomenergyforce(int Ni, int Nij) +void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij) { auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); // calculate base descriptors and their derivatives with respect to atom coordinates begin = std::chrono::high_resolution_clock::now(); - blockatom_base_descriptors(bd, bdd, Ni, Nij); + blockatom_base_descriptors(bd, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[22] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; - // local shadow copies of member variables - auto l_coefficients = coefficients; - auto l_typeai = typeai; - auto l_ei = ei; - auto l_fij = fij; - auto l_bd = bd; - auto l_bdd = bdd; - auto l_nCoeffPerElement = nCoeffPerElement; - auto l_Mdesc = Mdesc; - auto l_ti = ti; - auto l_idxi = idxi; - + begin = std::chrono::high_resolution_clock::now(); if (nClusters > 1) { - begin = std::chrono::high_resolution_clock::now(); - auto cb = sumU; - blockatomenv_descriptors(ei, cb, bd, Ni); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[25] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - int N3 = 3*Nij; - Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { - int n = idx / 3; - int i = l_idxi[n]; - double f0 = 0.0; - for (int m = 0; m < l_Mdesc; m++) { - f0 += cb(i + Ni*m) * l_bdd(idx + N3*m); - } - l_fij(idx) = f0; - }); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[26] += std::chrono::duration_cast(end-begin).count()/1e6; - - return; + blockatom_environment_descriptors(l_ei, cb, bd, Ni); } + else { + blockatom_base_coefficients(l_ei, cb, bd, Ni); + } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - Kokkos::parallel_for("compute_ei", Ni, KOKKOS_LAMBDA(const int n) { - int nc = l_nCoeffPerElement * (l_typeai(n) - 1); - double sum = l_coefficients(0 + nc); - for (int m = 0; m < l_Mdesc; ++m) { - sum += l_coefficients(1 + m + nc) * l_bd(n + Ni * m); - } - l_ei(n) = sum; - }); + begin = std::chrono::high_resolution_clock::now(); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb2 = Kokkos::subview(cb, std::make_pair(0, Ni * nl2)); + auto cb3 = Kokkos::subview(cb, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto cb4 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb33 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto cb34 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto cb44 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[23] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - int N3 = 3*Nij; - Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { - int n = idx / 3; - int nc = l_nCoeffPerElement * (l_ti(n) - 1); // Assuming ti is a 1-D Kokkos::View - double f0 = 0.0; - for (int m = 0; m < l_Mdesc; m++) { - f0 += l_coefficients(1 + m + nc) * l_bdd(idx + N3*m); - } - l_fij(idx) = f0; - }); + comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(l_fij, 3*Nij); + if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[24] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, + pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template -void PairPODKokkos::tallyforce(int Nij) { +void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ auto l_f = f; - auto l_fij = fij; - auto l_ai = ai; - auto l_aj = aj; Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { int im = l_ai(n); int jm = l_aj(n); @@ -1614,17 +1559,16 @@ void PairPODKokkos::tallyforce(int Nij) { } template -void PairPODKokkos::tallyenergy(int istart, int Ni) +void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) { - auto l_ei = ei; auto l_eatom = d_eatom; // For global energy tally if (eflag_global) { double local_eng_vdwl = 0.0; Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) { - update += l_ei(k); - }, local_eng_vdwl); + update += l_ei(k); + }, local_eng_vdwl); // Update global energy on the host after the parallel region eng_vdwl += local_eng_vdwl; @@ -1633,74 +1577,70 @@ void PairPODKokkos::tallyenergy(int istart, int Ni) // For per-atom energy tally if (eflag_atom) { Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) { - l_eatom(istart + k) += l_ei(k); - }); + l_eatom(istart + k) += l_ei(k); + }); } } template -void PairPODKokkos::tallystress(int Nij) +void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) { - auto l_fij = fij; - auto l_rij = rij; - auto l_ai = ai; - auto l_aj = aj; auto l_vatom = d_vatom; if (vflag_global) { for (int j=0; j<3; j++) { F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(j + k3) * l_fij(j + k3); - }, sum); + int k3 = 3*k; + update += l_rij(j + k3) * l_fij(j + k3); + }, sum); virial[j] -= sum; } F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(k3) * l_fij(1 + k3); - }, sum); + int k3 = 3*k; + update += l_rij(k3) * l_fij(1 + k3); + }, sum); virial[3] -= sum; sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(k3) * l_fij(2 + k3); - }, sum); + int k3 = 3*k; + update += l_rij(k3) * l_fij(2 + k3); + }, sum); virial[4] -= sum; sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(1+k3) * l_fij(2+k3); - }, sum); + int k3 = 3*k; + update += l_rij(1+k3) * l_fij(2+k3); + }, sum); virial[5] -= sum; } if (vflag_atom) { Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) { - int i = l_ai(k); - int j = l_aj(k); - int k3 = 3*k; - double v_local[6]; - v_local[0] = -l_rij(k3) * l_fij(k3 + 0); - v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); - v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); - v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); - v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); - v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); - - for (int d = 0; d < 6; ++d) { - Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); - } + int i = l_ai(k); + int j = l_aj(k); + int k3 = 3*k; + double v_local[6]; + v_local[0] = -l_rij(k3) * l_fij(k3 + 0); + v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); + v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); + v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); + v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); + v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); - for (int d = 0; d < 6; ++d) { - Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); - } - - }); + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); + } + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); + } + + }); } } diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 944f6c2a9f..5b5dae9f4c 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -109,7 +109,7 @@ class PairPODKokkos : public PairPOD { int nbesselpars; // number of Bessel parameters int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) int ns; // number of snapshots for radial basis functions - int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials @@ -149,12 +149,12 @@ class PairPODKokkos : public PairPOD { t_pod_1d Proj; // PCA Projection matrix t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc + t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc + t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions - t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions - t_pod_1i ind23; // n23 - t_pod_1i ind32; // n32 + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions t_pod_1i ind33l, ind33r; // nl33 t_pod_1i ind34l, ind34r; // nl34 t_pod_1i ind44l, ind44r; // nl44 @@ -163,7 +163,6 @@ class PairPODKokkos : public PairPOD { void set_array_to_zero(t_pod_1d a, int N); int NeighborCount(t_pod_1i, double, int, int); - int NeighborCount(t_pod_1i, int); void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); @@ -179,48 +178,39 @@ class PairPODKokkos : public PairPOD { void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); - - void twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij); - + + void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); - void threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, - int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); - void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - - void fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, - t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, - t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, - int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); - - void fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, - t_pod_1i l_ind32, int l_n23, int l_n32, int Ni); - - void fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, - t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N); - + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + void blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij); + void blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - void crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, - t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij); - - void blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij); - void blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - - void blockatomenergyforce(int Ni, int Nij); - - void tallyforce(int Nij); - - void tallyenergy(int istart, int Ni); - - void tallystress(int Nij); + void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); + void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); + void tallyenergy(t_pod_1d l_ei, int istart, int Ni); + void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); void savedatafordebugging(); diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 414b9616d3..193b5e8104 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -237,8 +237,6 @@ void EAPOD::read_pod_file(std::string pod_file) nrbf4 = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fourbody_angular_degree") P4 = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "true4BodyDesc") - true4BodyDesc = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fivebody_number_radial_basis_functions") nrbf33 = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fivebody_angular_degree") @@ -270,61 +268,9 @@ void EAPOD::read_pod_file(std::string pod_file) if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); - //if (P34 > 6) error->all(FLERR,"six-body angular degree must be equal or less than 6"); - //if (P44 > 6) error->all(FLERR,"seven-body angular degree must be equal or less than 6"); - - // four-body potential - if ((nrbf4 > 0) && (nrbf33 == 0)) { - if (P4 > 6) { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - else { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - } - } - - // five-body potential - if ((nrbf33 > 0) && (nrbf34 == 0)) { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - } - - // six-body potential or seven-body potential - if (nrbf34 > 0) { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = nrbf34; - P4 = P34; - } - } + if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); int Ne = nelements; - memory->create(elemindex, Ne*Ne, "elemindex"); int k = 0; for (int i1 = 0; i1destroy(Centroids); memory->destroy(Proj); memory->destroy(bd); + memory->destroy(cb); memory->destroy(bdd); memory->destroy(pd); memory->destroy(pdd); @@ -137,8 +137,6 @@ PairPOD::~PairPOD() memory->destroy(pa4); memory->destroy(pb4); memory->destroy(pc4); - memory->destroy(ind23); - memory->destroy(ind32); memory->destroy(ind33l); memory->destroy(ind33r); memory->destroy(ind34l); @@ -553,8 +551,6 @@ void PairPOD::copy_data_from_pod_class() nl33 = fastpodptr->nl33; // number of three-body x three-body descriptors nl34 = fastpodptr->nl34; // number of three-body x four-body descriptors nl44 = fastpodptr->nl44; // number of four-body x four-body descriptors - n23 = fastpodptr->n23; - n32 = fastpodptr->n32; nl = fastpodptr->nl; // number of local descriptors nrbf2 = fastpodptr->nrbf2; nrbf3 = fastpodptr->nrbf3; @@ -611,16 +607,12 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; ipb4[i]; for (int i=0; ipc4[i]; - memory->create(ind23, n23, "pair_pod:ind23"); - memory->create(ind32, n32, "pair_pod:ind32"); memory->create(ind33l, nl33, "pair_pod:ind33l"); memory->create(ind33r, nl33, "pair_pod:ind33r"); memory->create(ind34l, nl34, "pair_pod:ind34l"); memory->create(ind34r, nl34, "pair_pod:ind34r"); memory->create(ind44l, nl44, "pair_pod:ind44l"); memory->create(ind44r, nl44, "pair_pod:ind44r"); - for (int i=0; iind23[i]; - for (int i=0; iind32[i]; for (int i=0; iind33l[i]; for (int i=0; iind33r[i]; for (int i=0; iind34l[i]; @@ -637,17 +629,18 @@ void PairPOD::grow_atoms(int Ni) memory->destroy(numij); memory->destroy(sumU); memory->destroy(bd); + memory->destroy(cb); memory->destroy(pd); nimax = Ni; memory->create(ei, nimax, "pair_pod:ei"); memory->create(typeai, nimax, "pair_pod:typeai"); memory->create(numij, nimax+1, "pair_pod:typeai"); - int n = nimax * nelements * K3 * nrbfmax; - if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); - memory->create(pd, nimax * nClusters, "pair_pod:pd"); - + memory->create(cb, nimax * Mdesc, "pair_pod:bd"); + memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + for (int i=0; i<=nimax; i++) numij[i] = 0; } } @@ -995,6 +988,34 @@ void PairPOD::radialangularsum2(int Ni, int Nij) } } +void PairPOD::twobodydesc(double *d2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + d2[idxi[n] + Ni * (m + nrbf2 * (tj[n] - 1))] += rbf[i2]; // Add the radial basis function to the corresponding descriptor + } +} + +void PairPOD::twobodydescderiv(double *dd2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + int i1 = 3*(n + Nij * m + Nij * nrbf2 * (tj[n] - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj[n] + dd2[0 + i1] = rbfx[i2]; // Add the derivative with respect to x to the corresponding descriptor derivative + dd2[1 + i1] = rbfy[i2]; // Add the derivative with respect to y to the corresponding descriptor derivative + dd2[2 + i1] = rbfz[i2]; // Add the derivative with respect to z to the corresponding descriptor derivative + } +} + void PairPOD::twobodydescderiv(double *d2, double *dd2, int Ni, int Nij) { // Calculate the two-body descriptors and their derivatives @@ -1012,6 +1033,23 @@ void PairPOD::twobodydescderiv(double *d2, double *dd2, int Ni, int Nij) } } +void PairPOD::twobody_forces(double *fij, double *cb2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + int i1 = 3*n; + double c = cb2[idxi[n] + Ni*m + Ni*nrbf2*(tj[n] - 1)]; + fij[0 + i1] += c*rbfx[i2]; // Add the derivative with respect to x to the corresponding descriptor derivative + fij[1 + i1] += c*rbfy[i2]; // Add the derivative with respect to y to the corresponding descriptor derivative + fij[2 + i1] += c*rbfz[i2]; // Add the derivative with respect to z to the corresponding descriptor derivative + } +} + void PairPOD::threebodydesc(double *d3, int Ni) { int totalIterations = nrbf3 * Ni; @@ -1117,6 +1155,91 @@ void PairPOD::threebodydescderiv(double *dd3, int Ni, int Nij) } } +void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) +{ + int totalIterations = nrbf3 * Nij; + if (nelements==1) { + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Calculate j using integer division + int m = idx % nrbf3; // Calculate m using modulo operation + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf3; p++) { + double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int idxU = K3 * m + K3*nrbf3*idxi[j]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; + int idxA = idxNQ + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + + // Use the pre-computed indices to update dd3 + fx += f * (abfx[idxA] * rbfBase + rbfxBase * abfA); + fy += f * (abfy[idxA] * rbfBase + rbfyBase * abfA); + fz += f * (abfz[idxA] * rbfBase + rbfzBase * abfA); + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } + } + else { + int N3 = Ni * nabf3 * nrbf3; + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + int i2 = tj[j] - 1; + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf3; p++) { + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int jmp = idxi[j] + Ni*(p + nabf3*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxU = nelements * idxNQ + nelements * K3 * m + nelements*K3*nrbf3*idxi[j]; + int idxA = idxNQ + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + double abfxA = abfx[idxA]; + double abfyA = abfy[idxA]; + double abfzA = abfz[idxA]; + for (int i1 = 0; i1 < nelements; i1++) { + int k = elemindex[i2 + nelements * i1]; + double c3 = cb3[jmp + N3*k]; + double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; + double f = (i1 == i2) ? 2.0 * t1 : t1; + fx += f * (abfxA * rbfBase + rbfxBase * abfA); + fy += f * (abfyA * rbfBase + rbfyBase * abfA); + fz += f * (abfzA * rbfBase + rbfzBase * abfA); + } + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } + } +} + void PairPOD::fourbodydesc(double *d4, int Ni) { int totalIterations = nrbf4 * Ni; @@ -1301,39 +1424,155 @@ void PairPOD::fourbodydescderiv(double *dd4, int Ni, int Nij) } } -void PairPOD::fourbodydesc23(double *d23, double *d2, double *d3, int Ni) +void PairPOD::fourbody_forces(double *fij, double *cb4, int Ni, int Nij) { - int totalIterations = n32 * n23 * Ni; - for (int idx = 0; idx < totalIterations; idx++) { - int n = idx % Ni; - int temp = idx / Ni; - int i = temp % n23; - int j = temp / n23; + if (nelements==1) { + for (int idx = 0; idx < Nij * nrbf4; ++idx) { + int j = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + int idxU = K3 * m + K3*nrbf3*idxi[j]; + int baseIdxJ = m + nrbfmax * j; // Pre-compute the index for rbf + double rbfBase = rbf[baseIdxJ]; + double rbfxBase = rbfx[baseIdxJ]; + double rbfyBase = rbfy[baseIdxJ]; + double rbfzBase = rbfz[baseIdxJ]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + double c4 = cb4[idxi[j] + Ni*p + Ni*nabf4*m]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * pc4[idxNQ]; + int j1 = pb4[idxNQ]; + int j2 = pb4[idxNQ + Q4]; + int j3 = pb4[idxNQ + 2 * Q4]; + double c1 = sumU[idxU + j1]; + double c2 = sumU[idxU + j2]; + double c3 = sumU[idxU + j3]; + double t12 = c * c1 * c2; + double t13 = c * c1 * c3; + double t23 = c * c2 * c3; + + // Pre-calculate commonly used indices + int baseIdxJ3 = j3 + K3 * j; // Common index for j3 terms + int baseIdxJ2 = j2 + K3 * j; // Common index for j2 terms + int baseIdxJ1 = j1 + K3 * j; // Common index for j1 terms - int indexDst = n + Ni * i + Ni * n23 * j; - int indexSrc2 = n + Ni * ind23[i]; - int indexSrc3 = n + Ni * ind32[j]; - d23[indexDst] = d2[indexSrc2] * d3[indexSrc3]; + // Temporary variables to store repeated calculations + double abfBaseJ1 = abf[baseIdxJ1]; + double abfBaseJ2 = abf[baseIdxJ2]; + double abfBaseJ3 = abf[baseIdxJ3]; + + // Update dd4 using pre-computed indices + fx += t12 * (abfx[baseIdxJ3] * rbfBase + rbfxBase * abfBaseJ3) + + t13 * (abfx[baseIdxJ2] * rbfBase + rbfxBase * abfBaseJ2) + + t23 * (abfx[baseIdxJ1] * rbfBase + rbfxBase * abfBaseJ1); + fy += t12 * (abfy[baseIdxJ3] * rbfBase + rbfyBase * abfBaseJ3) + + t13 * (abfy[baseIdxJ2] * rbfBase + rbfyBase * abfBaseJ2) + + t23 * (abfy[baseIdxJ1] * rbfBase + rbfyBase * abfBaseJ1); + fz += t12 * (abfz[baseIdxJ3] * rbfBase + rbfzBase * abfBaseJ3) + + t13 * (abfz[baseIdxJ2] * rbfBase + rbfzBase * abfBaseJ2) + + t23 * (abfz[baseIdxJ1] * rbfBase + rbfzBase * abfBaseJ1); + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } } -} + else { + int N3 = Ni * nabf4 * nrbf4; + int totalIterations = nrbf4 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int j = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + + int idxM = m + nrbfmax * j; + // Temporary variables to store frequently used products + double rbfM = rbf[idxM]; + double rbfxM = rbfx[idxM]; + double rbfyM = rbfy[idxM]; + double rbfzM = rbfz[idxM]; + int typej = tj[j] - 1; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + int jpm = idxi[j] + Ni*p + Ni*nabf4*m; + for (int q = 0; q < nn; q++) { + int c = pc4[n1 + q]; + int j1 = pb4[n1 + q]; + int j2 = pb4[n1 + q + Q4]; + int j3 = pb4[n1 + q + 2 * Q4]; + // Pre-calculate commonly used indices for j3, j2, j1, and m + int idxJ3 = j3 + K3 * j; + int idxJ2 = j2 + K3 * j; + int idxJ1 = j1 + K3 * j; + int idx1 = nelements * j1 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; + int idx2 = nelements * j2 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; + int idx3 = nelements * j3 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; -void PairPOD::fourbodydescderiv23(double* dd23, double *d2, double *d3, double *dd2, double *dd3, int *idxi, int Ni, int N) -{ - int totalIterations = n32 * n23 * N; - for (int idx = 0; idx < totalIterations; idx++) { - int n = idx % N; - int temp = idx / N; - int i = temp % n23; - int j = temp / n23; + // Temporary variables to store repeated calculations + double abfJ1 = abf[idxJ1]; + double abfJ2 = abf[idxJ2]; + double abfJ3 = abf[idxJ3]; + double abfxJ1 = abfx[idxJ1]; + double abfxJ2 = abfx[idxJ2]; + double abfxJ3 = abfx[idxJ3]; + double abfyJ1 = abfy[idxJ1]; + double abfyJ2 = abfy[idxJ2]; + double abfyJ3 = abfy[idxJ3]; + double abfzJ1 = abfz[idxJ1]; + double abfzJ2 = abfz[idxJ2]; + double abfzJ3 = abfz[idxJ3]; - int k = 3 * (n + N * i + N * n23 * j); - int k1 = 3 * n + 3 * N * ind23[i]; - int k2 = 3 * n + 3 * N * ind32[i]; - int m1 = idxi[n] + Ni * ind23[i]; - int m2 = idxi[n] + Ni * ind32[i]; - dd23[0 + k] = d2[m1] * dd3[0 + k2] + dd2[0 + k1] * d3[m2]; - dd23[1 + k] = d2[m1] * dd3[1 + k2] + dd2[1 + k1] * d3[m2]; - dd23[2 + k] = d2[m1] * dd3[2 + k2] + dd2[2 + k1] * d3[m2]; + int k = 0; + for (int i1 = 0; i1 < nelements; i1++) { + double c1 = sumU[idx1 + i1]; + for (int i2 = i1; i2 < nelements; i2++) { + double c2 = sumU[idx2 + i2]; + for (int i3 = i2; i3 < nelements; i3++) { + double c3 = sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + double t12 = c4*(c1 * c2); + double t13 = c4*(c1 * c3); + double t23 = c4*(c2 * c3); + + // Compute contributions for each condition + if (typej == i3) { + fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + fy += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + fz += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + } + if (typej == i2) { + fx += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + fy += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + fz += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + } + if (typej == i1) { + fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + } + k += 1; + } + } + } + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } } } @@ -1368,35 +1607,62 @@ void PairPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, } } -void PairPOD::crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, - int n12, int nd1, int nd2, int Ni) -{ +void PairPOD::crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12, int Ni) +{ int totalIterations = n12 * Ni; for (int idx = 0; idx < totalIterations; idx++) { - int i = idx % n12; - int n = idx / n12; - - d12[i + n12*n] = d1[ind1[i] + nd1*n] * d2[ind2[i] + nd2*n]; + int n = idx % Ni; // Ni + int m = idx / Ni; // n12 + int k1 = ind1[m]; // dd1 + int k2 = ind2[m]; // dd2 + int m1 = n + Ni * k1; // d1 + int m2 = n + Ni * k2; // d2 + double c = c12[n + Ni * m]; + cb1[m1] += c * d2[m2]; + cb2[m2] += c * d1[m1]; } } -void PairPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int *idxi, int n12, int nd1, int nd2, int Ni, int Nij) -{ - int totalIterations = n12 * Nij; - for (int idx = 0; idx < totalIterations; idx++) { - int i = idx % n12; - int n = idx / n12; - - int k = 3 * i + 3 * n12 * n; - int k1 = 3 * ind1[i] + 3 * nd1 * n; - int k2 = 3 * ind2[i] + 3 * nd2 * n; - int m1 = ind1[i] + nd1*idxi[n]; - int m2 = ind2[i] + nd2*idxi[n]; +void PairPOD::blockatom_base_descriptors(double *bd1, int Ni, int Nij) +{ + for (int i=0; i0) && (Nij>0)) { + twobodydesc(d2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni, Nij); + threebodydesc(d3, Ni); + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + } + } } } @@ -1408,18 +1674,16 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N double *d2 = &bd1[0]; // nl2 double *d3 = &bd1[Ni*nl2]; // nl3 double *d4 = &bd1[Ni*(nl2 + nl3)]; // nl4 - double *d23 = &bd1[Ni*(nl2 + nl3 + nl4)]; // nl23 - double *d33 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23)]; // nl33 - double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23 + nl33)]; // nl34 - double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23 + nl33 + nl34)]; // nl44 + double *d33 = &bd1[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 double *dd2 = &bdd1[0]; // 3*Nj*nl2 double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 - double *dd23 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl23 - double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23)]; // 3*Nj*nl33 - double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23+nl33)]; // 3*Nj*nl34 - double *dd44 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23+nl33+nl34)]; // 3*Nj*nl44 + double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 + double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 + double *dd44 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 orthogonalradialbasis(Nij); @@ -1434,11 +1698,6 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N threebodydesc(d3, Ni); threebodydescderiv(dd3, Ni, Nij); - if ((nl23>0) && (Nij>2)) { - fourbodydesc23(d23, d2, d3, Ni); - fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, Ni, Nij); - } - if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); @@ -1463,14 +1722,37 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N } } -void PairPOD::environment_descriptors(double *ei, double *cb, double *B, int Ni) -{ - double *P = &abf[0]; - double *cp = &abfx[0]; - double *pca = &abfy[0]; // Ni*nComponents - double *D = &abfz[0]; // Ni*nClusters - double *sumD = &rbf[0]; // Ni - +void PairPOD::blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni) +{ + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + for (int n=0; n 1) { - double *cb = &sumU[0]; - environment_descriptors(ei, cb, bd, Ni); - - int N3 = 3*Nij; - for (int n=0; n 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); +} + +void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) +{ + + int nld = nl2 + nl3 + nl4; + for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; + +// double *d3 = &bd[Ni*nl2]; // nl3 +// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *dd2 = &bdd[0]; // 3*Nj*nl2 + double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 + double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 +// double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 +// double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 +// double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 + + if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if (nl33>0) crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + + if (nl34>0) crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + + if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + +// for (int n=0; n<3*Nij; n++) fij[n] = 0; +// twobody_forces(fij, cb2, Ni, Nij); +// threebody_forces(fij, cb3, Ni, Nij); +// fourbody_forces(fij, cb4, Ni, Nij); + + +// if ((nl33>0) && (Nij>3)) { +// crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); +// } +// +// if ((nl34>0) && (Nij>4)) { +// crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); +// } +// +// if ((nl44>0) && (Nij>5)) { +// crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); +// } + + int N3 = 3*Nij; + for (int n=0; n 1) { +// //double *cb = &sumU[0]; +// blockatom_environment_descriptors(ei, cb, bd, Ni); +// +// int N3 = 3*Nij; +// for (int n=0; n Date: Tue, 13 Feb 2024 19:00:19 -0500 Subject: [PATCH 03/38] clean up redundant variables --- src/KOKKOS/pair_pod_kokkos.cpp | 4 +--- src/KOKKOS/pair_pod_kokkos.h | 1 - src/ML-POD/pair_pod.cpp | 10 +++++----- 3 files changed, 6 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index d53239da8e..558231f969 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -541,8 +541,7 @@ void PairPODKokkos::grow_pairs(int Nij) MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); - MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); - MemKK::realloc_kokkos(bdd, "pair_pod:bdd", 3 * nijmax * Mdesc); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); } } @@ -1693,7 +1692,6 @@ void PairPODKokkos::savedatafordebugging() savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); - savematrix2binfile("podkkbdd.bin", bdd, 3*nij, Mdesc); savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podkkrij.bin", rij, 3, nij); diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 5b5dae9f4c..d683e79d3b 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -151,7 +151,6 @@ class PairPODKokkos : public PairPOD { t_pod_1d bd; // base descriptors ni x Mdesc t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) - t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index a92f67b477..b60e5c5ba6 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -639,7 +639,7 @@ void PairPOD::grow_atoms(int Ni) memory->create(sumU, n , "pair_pod:sumU"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); - memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); for (int i=0; i<=nimax; i++) numij[i] = 0; } @@ -663,8 +663,8 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); - memory->destroy(bdd); - memory->destroy(pdd); +// memory->destroy(bdd); +// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); @@ -682,8 +682,8 @@ void PairPOD::grow_pairs(int Nij) memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); - memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); - memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); +// memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); +// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } From 7e163d451e9e0e3fd8842ef48e81d65bf13122fa Mon Sep 17 00:00:00 2001 From: exapde Date: Sun, 17 Mar 2024 10:49:59 -0400 Subject: [PATCH 04/38] uodate --- src/KOKKOS/pair_pod_kokkos.h | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index d683e79d3b..a6946a0a4a 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -84,13 +84,12 @@ class PairPODKokkos : public PairPOD { void allocate() override; double memory_usage() override; - typedef Kokkos::View t_pod_1i; - typedef Kokkos::View t_pod_2i; + typedef Kokkos::View t_pod_1i; typedef Kokkos::View t_pod_1d; - typedef Kokkos::View t_pod_2d; - typedef Kokkos::View t_pod_3d3; - - +// typedef Kokkos::View t_pod_2i; +// typedef Kokkos::View t_pod_2d; +// typedef Kokkos::View t_pod_3d3; + int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks From a37b7754a7e5997a58130a5df40d021e1c78feda Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 19 Mar 2024 19:17:08 -0400 Subject: [PATCH 05/38] fix a bug due to zero neighbor --- src/ML-POD/eapod.cpp | 8 ++++++-- src/ML-POD/pair_pod.cpp | 1 + 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 193b5e8104..9f48a2b8b6 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -812,12 +812,16 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { + if (Nj==0) { + return coeff[nCoeffPerElement*(ti[0]-1)]; + } + int N = 3*Nj; for (int n=0; n Date: Tue, 19 Mar 2024 19:25:29 -0400 Subject: [PATCH 06/38] fix zero neighbor in compute classes --- src/ML-POD/compute_pod_atom.cpp | 1 + src/ML-POD/compute_pod_global.cpp | 1 + src/ML-POD/compute_pod_local.cpp | 1 + src/ML-POD/compute_podd_atom.cpp | 1 + 4 files changed, 4 insertions(+) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index df29825721..6eeda4ea10 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -216,6 +216,7 @@ void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomi nij = 0; int itype = map[atomtypes[gi]] + 1; int m = numneigh[gi]; + ti1[nij] = itype; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j double delx = x[gj][0] - x[gi][0]; // xj - xi diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index f8cff059b4..4e7d9be4db 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -220,6 +220,7 @@ void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, int *ato { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index a563448d5e..4e37b9425f 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -217,6 +217,7 @@ void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, int *atom { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 9e3f8c45d6..65920305e6 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -216,6 +216,7 @@ void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, int *atom { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j From 0f31a825a54193230279e8ef971867fae0e02443 Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 20 Mar 2024 16:08:13 -0400 Subject: [PATCH 07/38] fix compute --- src/ML-POD/compute_pod_atom.cpp | 4 +++- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- 4 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 6eeda4ea10..8ddf09cea4 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -182,6 +182,7 @@ void ComputePODAtom::compute_peratom() else { for (int m = 0; m < Mdesc; m++) { pod[i][m] = bd[m]; + printf("%g ", pod[i][m]); // for (int n=0; n Date: Wed, 20 Mar 2024 20:01:22 -0400 Subject: [PATCH 08/38] fix compute pod --- src/ML-POD/compute_pod_atom.cpp | 85 ++++++++++++++++-------------- src/ML-POD/compute_pod_global.cpp | 86 ++++++++++++++++--------------- src/ML-POD/compute_pod_local.cpp | 80 ++++++++++++++-------------- src/ML-POD/compute_podd_atom.cpp | 80 ++++++++++++++-------------- src/ML-POD/eapod.cpp | 2 + 5 files changed, 173 insertions(+), 160 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 8ddf09cea4..3a2ef12b9a 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -116,6 +116,11 @@ void ComputePODAtom::compute_peratom() array_atom = pod; } + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); @@ -151,52 +156,52 @@ void ComputePODAtom::compute_peratom() // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int k = 0; k < nClusters; k++) + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int mk = m + Mdesc*k; + pod[i][mk] = pd[k]*bd[m]; + // for (int n=0; ntag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - - for (int j = 0; j < nClusters; j++) { + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + + for (int j = 0; j < nClusters; j++) { + for (int m=0; mtag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int k = 0; k < nClusters; k++) + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int imk = m + Mdesc*k + Mdesc*nClusters*i; + pod[0][imk] = pd[k]*bd[m]; + for (int n=0; ntag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int n=0; n 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int n=0; n Date: Fri, 17 May 2024 17:05:50 -0400 Subject: [PATCH 09/38] New force calculation --- src/KOKKOS/pair_pod_kokkos.cpp | 192 +++++++++++- src/KOKKOS/pair_pod_kokkos.h | 11 + src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/eapod.cpp | 486 ++++++++++++++++++++++++++++++- src/ML-POD/eapod.h | 22 +- src/ML-POD/fitpod_command.cpp | 111 ++++--- src/ML-POD/pair_pod.cpp | 260 +++++++++++++---- src/ML-POD/pair_pod.h | 5 + 8 files changed, 978 insertions(+), 111 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 558231f969..563eaf38d6 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -514,6 +514,7 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); + MemKK::realloc_kokkos(forcecoeff, "pair_pod:forcecoeff", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); @@ -1022,6 +1023,55 @@ void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p } } +template +void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, + t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(i + Ni*p + Ni*l_nabf3*m); + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + } + } + }); + } + else { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = i + Ni*(p + l_nabf3*m); + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; + for (int i1 = 0; i1 < l_nelements; i1++) { + double tm = l_pc3[k] * l_sumU[i1 + idxU]; + for (int i2 = i1; i2 < l_nelements; i2++) { + int em = l_elemindex[i2 + l_nelements * i1]; + double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i1 + idxU] += l_pc3[k] * cb3[jmp + N3*em] * l_sumU[i2 + idxU]; + } + } + } + } + }); + } +} + template void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) @@ -1207,6 +1257,114 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po } } +template +void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, + t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, + int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + double c4 = cb4(i + Ni*p + Ni*l_nabf4*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * l_pc4[idxNQ]; + int j1 = idxU + l_pb4(idxNQ); + int j2 = idxU + l_pb4(idxNQ + l_Q4); + int j3 = idxU + l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(j1); + double c2 = l_sumU(j2); + double c3 = l_sumU(j3); + fb4[j3] += c * c1 * c2; + fb4[j2] += c * c1 * c3; + fb4[j1] += c * c2 * c3; + } + } + }); + } + else { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = i + Ni*p + Ni*l_nabf4*m; + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + int idx1 = l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx2 = l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + double c1 = l_sumU[idx1 + i1]; + for (int i2 = i1; i2 < l_nelements; i2++) { + double c2 = l_sumU[idx2 + i2]; + for (int i3 = i2; i3 < l_nelements; i3++) { + double c3 = l_sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx2 + i2] += c4*(c1 * c3); + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } + } + } + } + } + }); + } +} + +template +void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int i2 = l_tj(j) - 1; + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; + for (int k = 0; k < l_K3; k++) { + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi[j]; + double fc = l_forcecoeff[i2 + idxU]; + int idxA = j + Nij*k; // Pre-compute the index for abf + double abfA = l_abf[idxA]; + double abfxA = l_abfx[idxA]; + double abfyA = l_abfy[idxA]; + double abfzA = l_abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + fy += fc * (abfyA * rbfBase + rbfyBase * abfA); + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + template void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) { @@ -1522,19 +1680,27 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ end = std::chrono::high_resolution_clock::now(); comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, - idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, - pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; + set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, + pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, + pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, + idxi, tj, nelements, nrbf3, nabf3, K3, Nij); + +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, +// idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); +// Kokkos::fence(); +// end = std::chrono::high_resolution_clock::now(); +// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; +// +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, +// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// Kokkos::fence(); +// end = std::chrono::high_resolution_clock::now(); +// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index a6946a0a4a..41dc89cd30 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -145,6 +145,7 @@ class PairPODKokkos : public PairPOD { t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + t_pod_1d forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements t_pod_1d Proj; // PCA Projection matrix t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc @@ -204,6 +205,16 @@ class PairPODKokkos : public PairPOD { t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, + t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni); + + void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, + t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 5475bf7a52..18387604a5 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -187,7 +187,7 @@ void ComputePODDAtom::compute_peratom() int ain = 3*ai[n]; int ajn = 3*aj[n]; for (int m = 0; m < Mdesc; m++) { - int nm = 3*n + 3*nij*m; + int nm = 3*n + 3*nij*m; // d D_im/ d R_j, m = 1, ..., M, i = 1, ..., N, j = 1, ..., N pod[i][m + Mdesc*0 + Mdesc*ain] += bdd[0 + nm]; pod[i][m + Mdesc*1 + Mdesc*ain] += bdd[1 + nm]; pod[i][m + Mdesc*2 + Mdesc*ain] += bdd[2 + nm]; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 55897eaa9b..b2ff5e83f8 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -218,7 +218,7 @@ void EAPOD::read_pod_file(std::string pod_file) if (keywd == "rin") rin = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "rcut") rcut = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "number_of_enviroment_clusters") + if (keywd == "number_of_environment_clusters") nClusters = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "number_of_principal_components") nComponents = utils::inumeric(FLERR,words[1],false,lmp); @@ -385,7 +385,7 @@ void EAPOD::read_pod_file(std::string pod_file) utils::logmesg(lmp, "{} ", species[i]); utils::logmesg(lmp, "\n"); utils::logmesg(lmp, "periodic boundary conditions: {} {} {}\n", pbc[0], pbc[1], pbc[2]); - utils::logmesg(lmp, "number of enviroment clusters: {}\n", nClusters); + utils::logmesg(lmp, "number of environment clusters: {}\n", nClusters); utils::logmesg(lmp, "number of principal compoments: {}\n", nComponents); utils::logmesg(lmp, "inner cut-off radius: {}\n", rin); utils::logmesg(lmp, "outer cut-off radius: {}\n", rcut); @@ -698,8 +698,8 @@ int EAPOD::read_centroids(std::string centroids_file) void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, int *ti, int *tj, int Nj) { - for (int i=0; i0) && (Nj>2)) { @@ -811,6 +811,413 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } } +double EAPOD::peratombase_coefficients(double *cb, double *bd, int *ti) +{ + int nc = nCoeffPerElement*(ti[0]-1); + + double ei = coeff[0 + nc]; + for (int m=0; m0) && (Nj>0)) { + twobodydesc(d2, rbf, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + } + + if ((nl4 > 0) && (Nj>2)) { + fourbodydesc(d4, sumU); + + if ((nl34>0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + } + } + } + + double *cb = &bdd[0]; + if (nClusters > 1) { + e += peratom_environment_descriptors(cb, bd, &temp[4*n1 + n5 + 4*n2], ti); + } + else { + e += peratombase_coefficients(cb, bd, ti); + } + + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[nl2]; // nl3 + double *cb4 = &cb[(nl2 + nl3)]; // nl4 + double *cb33 = &cb[(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nj>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); + } + if ((nl34>0) && (Nj>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); + } + if ((nl44>0) && (Nj>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); + } + + if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); +// print_matrix("cb2", 1, nl2, cb2, 1); +// print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); +// print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); +// print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); +// print_matrix("fij", 3, Nj, fij, 3); +// error->all(FLERR,"stop"); + + // Initialize forcecoeff to zero + double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 + std::fill(forcecoeff, forcecoeff + nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nj>1)) threebody_forcecoeff(forcecoeff, cb3, sumU); + if ((nl4 > 0) && (Nj>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU); + if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); + + return e; +} + double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { @@ -859,7 +1266,7 @@ double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int inc1 = 1; DGEMV(&chn, &N, &Mdesc, &alpha, bdd, &N, &coeff1[1], &inc1, &beta, fij, &inc1); } - + return e; } @@ -1087,6 +1494,18 @@ void EAPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, do dd12[n + N*i] = d1[ind1[i]]*dd2[n + N*ind2[i]] + dd1[n + N*ind1[i]]*d2[ind2[i]]; } +void EAPOD::crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12) +{ + for (int m = 0; m < n12; m++) { + int k1 = ind1[m]; // dd1 + int k2 = ind2[m]; // dd2 + double c = c12[m]; + cb1[k1] += c * d2[k2]; + cb2[k2] += c * d1[k1]; + } +} + void EAPOD::myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int *tj, int *jlist, int *pairnumsum, int *atomtype, int *alist, int i) { @@ -1105,6 +1524,42 @@ void EAPOD::myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int * } } +void EAPOD::fourbodydesc(double *d4, double *sumU) +{ + int Me = nelements*(nelements+1)*(nelements+2)/6; //count4(nelements); + for (int m=0; m 1) && (desc.nClusters > 1)) { environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after enviroment_cluster_calculation"); + //error->all(FLERR, "stop after environment_cluster_calculation"); memory->destroy(envdata.lattice); memory->destroy(envdata.energy); memory->destroy(envdata.stress); @@ -268,7 +268,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "file_extension") file_extension = words[1]; if (keywd == "path_to_training_data_set") training_path = words[1]; if (keywd == "path_to_test_data_set") test_path = words[1]; - if (keywd == "path_to_enviroment_configuration_set") env_path = words[1]; + if (keywd == "path_to_environment_configuration_set") env_path = words[1]; if (keywd == "basename_for_output_files") filenametag = words[1]; // group weight table @@ -334,7 +334,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "file extension: {}\n", file_extension); utils::logmesg(lmp, "path to training data set: {}\n", training_path); utils::logmesg(lmp, "path to test data set: {}\n", test_path); - utils::logmesg(lmp, "path to enviroment configuration set: {}\n", env_path); + utils::logmesg(lmp, "path to environment configuration set: {}\n", env_path); utils::logmesg(lmp, "basename for output files: {}\n", filenametag); utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]); utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]); @@ -941,10 +941,10 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorme == 0) - utils::logmesg(lmp, "**************** Begin of Enviroment Configuration Set ****************\n"); + utils::logmesg(lmp, "**************** Begin of Environment Configuration Set ****************\n"); get_data(envdata, species); if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Enviroment Configuration Set ****************\n"); + utils::logmesg(lmp, "**************** End of Environment Configuration Set ****************\n"); compute_descriptors = tmp; } @@ -1279,7 +1279,7 @@ void FitPOD::descriptors_calculation(const datastruct &data) void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin Calculating Enviroment Descriptor Matrix ****************\n"); + utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); //printf("number of configurations = %d\n", (int) data.num_atom.size()); @@ -1319,11 +1319,11 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % comm->nprocs) == comm->me) { - int natom = data.num_atom[ci]; - int natom_cumsum = data.num_atom_cumsum[ci]; - int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nme, nElemAtoms[0], nElemAtoms[1]); +// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); +// printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); + + MPI_Barrier(MPI_COMM_WORLD); + // loop over each configuration in the data set for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % 100)==0) { @@ -1356,22 +1364,48 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } } } - + + MPI_Barrier(MPI_COMM_WORLD); + +// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); +// MPI_Barrier(MPI_COMM_WORLD); +// +// for (int elem=0; elem < nelements; elem++) { // loop over each element +// nAtoms = nElemAtoms[elem]; +// nTotalAtoms = nAtoms; +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); +// +// double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; +// DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); +// +// if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); +// } +// +// MPI_Barrier(MPI_COMM_WORLD); +// error->all(FLERR, "stop for debugging"); + + int save = 0; for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; nTotalAtoms = nAtoms; MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); - double *descmatrix = &basedescmatrix[nElemAtomsCumSum[elem]]; + double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; double *Proj = &fastpodptr->Proj[nComponents*Mdesc*elem]; double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix - DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); - + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); - - if (comm->me == 0) + + //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); + + if ((comm->me == 0) && (save==1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); // Calculate eigenvalues and eigenvectors of A @@ -1400,6 +1434,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) for (int j=0; j < nComponents; j++) centroids[j + nComponents*m] += pca[j + nComponents*i]; } + MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; @@ -1409,18 +1444,26 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) int max_iter = 100; KmeansClustering(pca, centroids, assignments, clusterSizes, nAtoms, nClusters, nComponents, max_iter); - if (comm->me == 0) { - savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); - savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + if (save==1) { + if (comm->me == 0) { + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + } + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); - savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + + MPI_Barrier(MPI_COMM_WORLD); } - savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - + if (comm->me == 0) { + savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + } + free(basedescmatrix); free(pca); free(A); @@ -1433,7 +1476,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) free(nElemAtomsCount); if (comm->me == 0) - utils::logmesg(lmp, "**************** End Calculating Enviroment Descriptor Matrix ****************\n"); + utils::logmesg(lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1784,9 +1827,9 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - emae += outarray[4 + m*ci]; - essr += outarray[4 + m*ci]*outarray[4 + m*ci]; - fmae += outarray[7 + m*ci]*nforce; + emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c + essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| fssr += ssrarray[ci]; nforceall += nforce; ci += 1; @@ -1801,16 +1844,16 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) errors[3 + 4*q] = sqrt(fssr/nforceall); nf += nforceall; - errors[0] += emae; - errors[1] += essr; + errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 errors[2] += fmae; errors[3] += fssr; } if (nc == 0) nc = 1; if (nf == 0) nf = 1; - errors[0] = errors[0]/nc; - errors[1] = sqrt(errors[1]/nc); + errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] = sqrt(errors[1]/nc); // sqrt { (1/Nc) * sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 } errors[2] = errors[2]/nf; errors[3] = sqrt(errors[3]/nf); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 5094238175..66f720273b 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -55,7 +55,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) nimax = 0; nij = 0; nijmax = 0; - atomBlockSize = 4096; + atomBlockSize = 10; nAtomBlocks = 0; rij = nullptr; @@ -78,6 +78,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) abfy = nullptr; abfz = nullptr; sumU = nullptr; + forcecoeff = nullptr; Centroids = nullptr; Proj = nullptr; bd = nullptr; @@ -124,6 +125,7 @@ PairPOD::~PairPOD() memory->destroy(abfy); memory->destroy(abfz); memory->destroy(sumU); + memory->destroy(forcecoeff); memory->destroy(Centroids); memory->destroy(Proj); memory->destroy(bd); @@ -201,7 +203,7 @@ void PairPOD::compute(int eflag, int vflag) int *tj1 = &fastpodptr->tmpint[3*nijmax]; lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); - evdwl = fastpodptr->peratomenergyforce(fij1, rij1, tmp, ti1, tj1, nij); + evdwl = fastpodptr->peratomenergyforce2(fij1, rij1, tmp, ti1, tj1, nij); // tally atomic energy to global energy ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); @@ -579,20 +581,20 @@ void PairPOD::copy_data_from_pod_class() memory->create(Phi, ns * ns, "pair_pod:Phi"); for (int i=0; iPhi[i]; + Phi[i] = fastpodptr->Phi[i]; memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); for (int i=0; icoeff[i]; + coefficients[i] = fastpodptr->coeff[i]; if (nClusters > 1) { memory->create(Proj, Mdesc * nComponents * nelements, "pair_pod:Proj"); for (int i=0; iProj[i]; + Proj[i] = fastpodptr->Proj[i]; memory->create(Centroids, nClusters * nComponents * nelements, "pair_pod:Centroids"); for (int i=0; iCentroids[i]; + Centroids[i] = fastpodptr->Centroids[i]; } memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree @@ -629,6 +631,7 @@ void PairPOD::grow_atoms(int Ni) memory->destroy(typeai); memory->destroy(numij); memory->destroy(sumU); + memory->destroy(forcecoeff); memory->destroy(bd); memory->destroy(cb); memory->destroy(pd); @@ -638,6 +641,7 @@ void PairPOD::grow_atoms(int Ni) memory->create(numij, nimax+1, "pair_pod:typeai"); int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); + memory->create(forcecoeff, n , "pair_pod:forcecoeff"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); @@ -1172,14 +1176,14 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) double fy = 0; double fz = 0; for (int p = 0; p < nabf3; p++) { - double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; + double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; // Ni*nabf3*nrbf3 int n1 = pn3[p]; int n2 = pn3[p + 1]; int nn = n2 - n1; - int idxU = K3 * m + K3*nrbf3*idxi[j]; + int idxU = K3 * m + K3*nrbf3*idxi[j]; // K3*nrbf3*Ni for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; + double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; // K3*nrbf3*Ni int idxA = idxNQ + K3 * j; // Pre-compute the index for abf double abfA = abf[idxA]; @@ -1224,10 +1228,10 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) double abfzA = abfz[idxA]; for (int i1 = 0; i1 < nelements; i1++) { int k = elemindex[i2 + nelements * i1]; - double c3 = cb3[jmp + N3*k]; - double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; - double f = (i1 == i2) ? 2.0 * t1 : t1; - fx += f * (abfxA * rbfBase + rbfxBase * abfA); + double c3 = cb3[jmp + N3*k]; // Ni * nabf3 * nrbf3 * k + double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; // nelements*K3*nrbf3*Ni + double f = (i1 == i2) ? 2.0 * t1 : t1; // nelements*(nelements+1)/2*K3*nrbf3*Ni + fx += f * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij fy += f * (abfyA * rbfBase + rbfyBase * abfA); fz += f * (abfzA * rbfBase + rbfzBase * abfA); } @@ -1241,6 +1245,54 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) } } +void PairPOD::threebody_forcecoeff(double *fb3, double *cb3, int Ni) +{ + int totalIterations = nrbf3 * Ni; + if (nelements==1) { + for (int idx = 0; idx < totalIterations; ++idx) { + int i = idx / nrbf3; // Calculate j using integer division + int m = idx % nrbf3; // Calculate m using modulo operation + for (int p = 0; p < nabf3; p++) { + double c3 = 2.0 * cb3[i + Ni*p + Ni*nabf3*m]; // Ni*nabf3*nrbf3 + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int idxU = K3 * m + K3*nrbf3*i; // K3*nrbf3*Ni + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3[k + idxU] += c3 * pc3[k] * sumU[k + idxU]; // K3*nrbf3*Ni + } + } + } + } + else { + int N3 = Ni * nabf3 * nrbf3; + for (int idx = 0; idx < totalIterations; ++idx) { + int i = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + for (int p = 0; p < nabf3; p++) { + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int jmp = i + Ni*(p + nabf3*m); + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index + int idxU = nelements * k + nelements * K3 * m + nelements*K3*nrbf3*i; + for (int i1 = 0; i1 < nelements; i1++) { + double tm = pc3[k] * sumU[i1 + idxU]; + for (int i2 = i1; i2 < nelements; i2++) { + int em = elemindex[i2 + nelements * i1]; + double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i1 + idxU] += pc3[k] * cb3[jmp + N3*em] * sumU[i2 + idxU]; + } + } + } + } + } + } +} + void PairPOD::fourbodydesc(double *d4, int Ni) { int totalIterations = nrbf4 * Ni; @@ -1577,6 +1629,109 @@ void PairPOD::fourbody_forces(double *fij, double *cb4, int Ni, int Nij) } } +void PairPOD::fourbody_forcecoeff(double *fb4, double *cb4, int Ni) +{ + if (nelements==1) { + for (int idx = 0; idx < Ni * nrbf4; ++idx) { + int i = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + int idxU = K3 * m + K3*nrbf3*i; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + double c4 = cb4[i + Ni*p + Ni*nabf4*m]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * pc4[idxNQ]; + int j1 = idxU + pb4[idxNQ]; + int j2 = idxU + pb4[idxNQ + Q4]; + int j3 = idxU + pb4[idxNQ + 2 * Q4]; + double c1 = sumU[j1]; + double c2 = sumU[j2]; + double c3 = sumU[j3]; + fb4[j3] += c * c1 * c2; + fb4[j2] += c * c1 * c3; + fb4[j1] += c * c2 * c3; + } + } + } + } + else { + int N3 = Ni * nabf4 * nrbf4; + int totalIterations = nrbf4 * Ni; + for (int idx = 0; idx < totalIterations; idx++) { + int i = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + int jpm = i + Ni*p + Ni*nabf4*m; + for (int q = 0; q < nn; q++) { + int c = pc4[n1 + q]; + int j1 = pb4[n1 + q]; + int j2 = pb4[n1 + q + Q4]; + int j3 = pb4[n1 + q + 2 * Q4]; + // Pre-calculate commonly used indices for j3, j2, j1, and m + int idx1 = nelements * j1 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int idx2 = nelements * j2 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int idx3 = nelements * j3 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < nelements; i1++) { + double c1 = sumU[idx1 + i1]; + for (int i2 = i1; i2 < nelements; i2++) { + double c2 = sumU[idx2 + i2]; + for (int i3 = i2; i3 < nelements; i3++) { + double c3 = sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx2 + i2] += c4*(c1 * c3); + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } + } + } + } + } + } + } +} + +void PairPOD::allbody_forces(double *fij, double *forcecoeff, int Nij) +{ + int totalIterations = nrbf3 * Nij; + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + int i2 = tj[j] - 1; + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int k = 0; k < K3; k++) { + int idxU = nelements * k + nelements * K3 * m + nelements*K3*nrbf3*idxi[j]; + double fc = forcecoeff[i2 + idxU]; + int idxA = k + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + double abfxA = abfx[idxA]; + double abfyA = abfy[idxA]; + double abfzA = abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + fy += fc * (abfyA * rbfBase + rbfyBase * abfA); + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } +} + void PairPOD::crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni) { int totalIterations = n12 * Ni; @@ -1862,43 +2017,6 @@ void PairPOD::blockatom_energies(double *ei, int Ni, int Nij) } } -void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) -{ - // calculate base descriptors and their derivatives with respect to atom coordinates - blockatom_base_descriptors(bd, Ni, Nij); - - if (nClusters > 1) { - blockatom_environment_descriptors(ei, cb, bd, Ni); - } - else { - blockatom_base_coefficients(ei, cb, bd, Ni); - } - - double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 - double *cb3 = &cb[Ni*nl2]; // nl3 - double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 - double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 - double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 - double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - - if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); - } - if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } - if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } - - for (int n=0; n<3*Nij; n++) fij[n] = 0; - if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); -} - void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) { @@ -1970,6 +2088,48 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) } } +void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) +{ + // calculate base descriptors and their derivatives with respect to atom coordinates + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); + } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); + //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); + + // Initialize forcecoeff to zero + std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); +} void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) { diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 28932b768a..9859d7e77c 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -81,6 +81,10 @@ public: void threebody_forces(double *fij, double *cb3, int Ni, int Nij); void fourbody_forces(double *fij, double *cb4, int Ni, int Nij); + void threebody_forcecoeff(double *fb3, double *cb3, int Ni); + void fourbody_forcecoeff(double *fb4, double *cb4, int Ni); + void allbody_forces(double *fij, double *forcecoeff, int Nij); + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); void savedatafordebugging(); @@ -144,6 +148,7 @@ protected: double *abfz; // z-derivatives of angular basis functions nij x K3 double *abftm ; // angular basis functions 4 x K3 double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements double *Proj; // PCA Projection matrix double *Centroids; // centroids of the clusters double *bd; // base descriptors ni x Mdesc From b5fe3d5b06253295ecf874ac449c95b63f753d6b Mon Sep 17 00:00:00 2001 From: exapde Date: Sat, 18 May 2024 08:17:48 -0400 Subject: [PATCH 10/38] update kokkospod --- src/KOKKOS/pair_pod_kokkos.cpp | 970 +++++++++++++++--------------- src/KOKKOS/pair_pod_kokkos.h | 140 ++--- src/ML-POD/compute_pod_atom.cpp | 62 +- src/ML-POD/compute_pod_atom.h | 8 +- src/ML-POD/compute_pod_global.cpp | 72 +-- src/ML-POD/compute_pod_global.h | 6 +- src/ML-POD/compute_pod_local.cpp | 74 +-- src/ML-POD/compute_pod_local.h | 6 +- src/ML-POD/compute_podd_atom.cpp | 60 +- src/ML-POD/compute_podd_atom.h | 8 +- src/ML-POD/eapod.cpp | 332 +++++----- src/ML-POD/eapod.h | 26 +- src/ML-POD/fitpod_command.cpp | 126 ++-- src/ML-POD/fitpod_command.h | 14 +- src/ML-POD/pair_pod.cpp | 688 ++++++++++----------- src/ML-POD/pair_pod.h | 60 +- 16 files changed, 1326 insertions(+), 1326 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 563eaf38d6..dee4f7a03b 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -13,10 +13,10 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing author: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -#include "eapod.h" +#include "eapod.h" #include "pair_pod_kokkos.h" #include "atom_kokkos.h" @@ -55,12 +55,12 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) ni = 0; nimax = 0; nij = 0; - nijmax = 0; + nijmax = 0; atomBlockSize = 2048; nAtomBlocks = 0; timing = 1; for (int i=0; i<100; i++) comptime[i] = 0; - + host_flag = (execution_space == Host); } @@ -70,17 +70,17 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() -{ +{ if (timing == 1) { printf("\n begin timing \n"); - for (int i=0; i<10; i++) printf("%g ", comptime[i]); + for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); - for (int i=10; i<20; i++) printf("%g ", comptime[i]); + for (int i=10; i<20; i++) printf("%g ", comptime[i]); // printf("\n"); -// for (int i=20; i<30; i++) printf("%g ", comptime[i]); +// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); - } - + } + if (copymode) return; memoryKK->destroy_kokkos(k_eatom,eatom); @@ -141,10 +141,10 @@ template void PairPODKokkos::coeff(int narg, char **arg) { if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); - + PairPOD::coeff(narg,arg); // create a PairPOD object - - copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class + + copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class int n = atom->ntypes + 1; MemKK::realloc_kokkos(d_map, "pair_pod:map", n); @@ -154,15 +154,15 @@ void PairPODKokkos::coeff(int narg, char **arg) MemKK::realloc_kokkos(k_scale, "pair_pod:scale", n, n); d_scale = k_scale.template view(); - - // Set up element lists - + + // Set up element lists + auto h_map = Kokkos::create_mirror_view(d_map); - + for (int i = 1; i <= atom->ntypes; i++) h_map(i) = map[i]; - - Kokkos::deep_copy(d_map,h_map); + + Kokkos::deep_copy(d_map,h_map); } /* ---------------------------------------------------------------------- */ @@ -200,14 +200,14 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) // atomKK->modified(Host,F_MASK); // return; // } - + eflag = eflag_in; vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; ev_init(eflag,vflag,0); - + // reallocate per-atom arrays if necessary if (eflag_atom) { memoryKK->destroy_kokkos(k_eatom,eatom); @@ -220,41 +220,41 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) d_vatom = k_vatom.view(); } - copymode = 1; + copymode = 1; int newton_pair = force->newton_pair; if (newton_pair == false) error->all(FLERR,"PairPODKokkos requires 'newton on'"); - - atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); - x = atomKK->k_x.view(); + + atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); + x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); //k_cutsq.template sync(); - + maxneigh = 0; - if (host_flag) { - inum = list->inum; + if (host_flag) { + inum = list->inum; d_numneigh = typename ArrayTypes::t_int_1d("pair_pod:numneigh",inum); - for (int i=0; inumneigh[i]; + for (int i=0; inumneigh[i]; d_ilist = typename ArrayTypes::t_int_1d("pair_pod:ilist",inum); - for (int i=0; iilist[i]; - + for (int i=0; iilist[i]; + int maxn = 0; - for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; + for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",inum,maxn); for (int i=0; iilist[i]; - int m = list->numneigh[gi]; + int m = list->numneigh[gi]; if (maxneighfirstneigh[gi][l]; } - } + } } else { - NeighListKokkos* k_list = static_cast*>(list); - d_numneigh = k_list->d_numneigh; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; inum = list->inum; @@ -263,67 +263,67 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) maxneigh = maxneighs; } - auto begin = std::chrono::high_resolution_clock::now(); + auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); - + // determine the number of atom blocks and divide atoms into blocks nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); - if (nAtomBlocks > 100) nAtomBlocks = 100; + if (nAtomBlocks > 100) nAtomBlocks = 100; divideInterval(atomBlocks, inum, nAtomBlocks); - + int nmax = 0; - for (int block=0; block(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - // obtain the neighbors within rcut - NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); + end = std::chrono::high_resolution_clock::now(); + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // obtain the neighbors within rcut + NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; - + end = std::chrono::high_resolution_clock::now(); + comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; + // compute atomic energy and force for the current atom block - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); blockatom_energyforce(ei, fij, ni, nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); // tally atomic energy to global energy tallyenergy(ei, gi1, ni); - + // tally atomic force to global force tallyforce(fij, ai, aj, nij); - + // tally atomic stress if (vflag) { tallystress(fij, rij, ai, aj, nij); - } + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; - + end = std::chrono::high_resolution_clock::now(); + comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; + //savedatafordebugging(); - } - + } + if (vflag_fdotr) pair_virial_fdotr_compute(this); if (eflag_atom) { @@ -342,9 +342,9 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) } template -void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) +void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) { - nelements = podptr->nelements; // number of elements + nelements = podptr->nelements; // number of elements onebody = podptr->onebody; // one-body descriptors besseldegree = podptr->besseldegree; // degree of Bessel functions inversedegree = podptr->inversedegree; // degree of inverse functions @@ -365,30 +365,30 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) nrbf4 = podptr->nrbf4; nrbfmax = podptr->nrbfmax; // number of radial basis functions nabf3 = podptr->nabf3; // number of three-body angular basis functions - nabf4 = podptr->nabf4; // number of four-body angular basis functions + nabf4 = podptr->nabf4; // number of four-body angular basis functions K3 = podptr->K3; // number of three-body monomials K4 = podptr->K4; // number of four-body monomials Q4 = podptr->Q4; // number of four-body monomial coefficients nClusters = podptr->nClusters; // number of environment clusters nComponents = podptr->nComponents; // number of principal components - Mdesc = podptr->Mdesc; // number of base descriptors + Mdesc = podptr->Mdesc; // number of base descriptors rin = podptr->rin; rcut = podptr->rcut; - rmax = rcut - rin; - - MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); - auto h_besselparams = Kokkos::create_mirror_view(besselparams); + rmax = rcut - rin; + + MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); + auto h_besselparams = Kokkos::create_mirror_view(besselparams); h_besselparams[0] = podptr->besselparams[0]; h_besselparams[1] = podptr->besselparams[1]; - h_besselparams[2] = podptr->besselparams[2]; - Kokkos::deep_copy(besselparams, h_besselparams); - + h_besselparams[2] = podptr->besselparams[2]; + Kokkos::deep_copy(besselparams, h_besselparams); + MemKK::realloc_kokkos(elemindex, "pair_pod:elemindex", nelements*nelements); auto h_elemindex = Kokkos::create_mirror_view(elemindex); for (int i=0; ielemindex[i]; Kokkos::deep_copy(elemindex, h_elemindex); - + MemKK::realloc_kokkos(Phi, "pair_pod:Phi", ns*ns); auto h_Phi = Kokkos::create_mirror_view(Phi); for (int i=0; iPhi[i]; @@ -408,15 +408,15 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(Centroids, "pair_pod:Centroids", nClusters * nComponents * nelements); auto h_Centroids = Kokkos::create_mirror_view(Centroids); for (int i=0; iCentroids[i]; - Kokkos::deep_copy(Centroids, h_Centroids); + Kokkos::deep_copy(Centroids, h_Centroids); } - + MemKK::realloc_kokkos(pn3, "pair_pod:pn3", nabf3+1); // array stores the number of monomials for each degree MemKK::realloc_kokkos(pq3, "pair_pod:pq3", K3*2); // array needed for the recursive computation of the angular basis functions MemKK::realloc_kokkos(pc3, "pair_pod:pc3", K3); // array needed for the computation of the three-body descriptors MemKK::realloc_kokkos(pa4, "pair_pod:pa4", nabf4+1); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} MemKK::realloc_kokkos(pb4, "pair_pod:pb4", Q4*3); // array stores the indices of the monomials needed for the computation of the angular basis functions - MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors + MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors auto h_pn3 = Kokkos::create_mirror_view(pn3); for (int i=0; ipn3[i]; @@ -448,7 +448,7 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(ind34r, "pair_pod:ind34r", nl34); MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); - + auto h_ind33l = Kokkos::create_mirror_view(ind33l); for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; Kokkos::deep_copy(ind33l, h_ind33l); @@ -471,11 +471,11 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) auto h_ind44r = Kokkos::create_mirror_view(ind44r); for (int i = 0; i < nl44; i++) h_ind44r[i] = podptr->ind44r[i]; - Kokkos::deep_copy(ind44r, h_ind44r); + Kokkos::deep_copy(ind44r, h_ind44r); } template -void PairPODKokkos::divideInterval(int *intervals, int N, int M) +void PairPODKokkos::divideInterval(int *intervals, int N, int M) { int intervalSize = N / M; // Basic size of each interval int remainder = N % M; // Remainder to distribute @@ -485,11 +485,11 @@ void PairPODKokkos::divideInterval(int *intervals, int N, int M) if (remainder > 0) { remainder--; } - } + } } template -int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) +int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) { if (intervalSize <= 0) { printf("Interval size must be a positive integer.\n"); @@ -509,7 +509,7 @@ void PairPODKokkos::grow_atoms(int Ni) { if (Ni > nimax) { nimax = Ni; - MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); + MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; @@ -517,8 +517,8 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(forcecoeff, "pair_pod:forcecoeff", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); - if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); - Kokkos::deep_copy(numij, 0); + if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); + Kokkos::deep_copy(numij, 0); } } @@ -528,7 +528,7 @@ void PairPODKokkos::grow_pairs(int Nij) if (Nij > nijmax) { nijmax = Nij; MemKK::realloc_kokkos(rij, "pair_pod:r_ij", 3 * nijmax); - MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); + MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); MemKK::realloc_kokkos(idxi, "pair_pod:idxi", nijmax); MemKK::realloc_kokkos(ai, "pair_pod:ai", nijmax); MemKK::realloc_kokkos(aj, "pair_pod:aj", nijmax); @@ -542,14 +542,14 @@ void PairPODKokkos::grow_pairs(int Nij) MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); - MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); } } template int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, int gi1, int Ni) { - // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for auto l_ilist = d_ilist; auto l_x = x; auto l_numneigh = d_numneigh; @@ -559,10 +559,10 @@ int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { int i = team.league_rank(); int gi = l_ilist(gi1 + i); - double xi0 = l_x(gi, 0); - double xi1 = l_x(gi, 1); - double xi2 = l_x(gi, 2); - int jnum = l_numneigh(gi); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int jnum = l_numneigh(gi); int ncount = 0; Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), [&] (const int jj, int& count) { @@ -572,50 +572,50 @@ int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, double dely = xi1 - l_x(j,1); double delz = xi2 - l_x(j,2); double rsq = delx*delx + dely*dely + delz*delz; - if (rsq < l_rcutsq) count++; + if (rsq < l_rcutsq) count++; },ncount); - l_numij(i+1) = ncount; + l_numij(i+1) = ncount; }); - + // accumalative sum Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) { - if (i > 0) { + if (i > 0) { update += l_numij(i); if (final) { l_numij(i) = update; } } - }); + }); int total_neighbors = 0; - Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); - + Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); + return total_neighbors; } template -void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, +void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni) -{ - // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for auto l_ilist = d_ilist; auto l_x = x; auto l_numneigh = d_numneigh; auto l_neighbors = d_neighbors; - auto l_map = d_map; - auto l_type = type; - + auto l_map = d_map; + auto l_type = type; + Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { int i = team.league_rank(); int gi = l_ilist(gi1 + i); - double xi0 = l_x(gi, 0); - double xi1 = l_x(gi, 1); - double xi2 = l_x(gi, 2); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); int itype = l_map(l_type(gi)) + 1; //map[atomtypes[gi]] + 1; - l_typeai(i) = itype; - int jnum = l_numneigh(gi); - int nij0 = l_numij(i); + l_typeai(i) = itype; + int jnum = l_numneigh(gi); + int nij0 = l_numij(i); Kokkos::parallel_scan(Kokkos::TeamThreadRange(team,jnum), [&] (const int jj, int& offset, bool final) { int gj = l_neighbors(gi,jj); @@ -634,17 +634,17 @@ void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, l_ai(nij1) = gi; l_aj(nij1) = gj; l_ti(nij1) = itype; - l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; + l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; } offset++; - }); - }); + }); + }); } template -void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, - t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) +void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) { Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { double xij1 = l_rij(0+3*n); @@ -724,13 +724,13 @@ void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod rbfty(idxni) = drbftdr*dr2; rbftz(idxni) = drbftdr*dr3; } - + // Calculate fcut/dij and dfcut/dij f1 = fcut/dij; double a = 1.0; for (int i=0; i::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod } template -void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) +void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) { Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) { int j = idx / r1; // Calculate column index @@ -754,13 +754,13 @@ void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d sum += a(i + r1*k) * b(k + c1*j); // Manually calculate the 1D index } c(i + r1*j) = sum; // Manually calculate the 1D index for c - }); + }); } template void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) -{ + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) +{ Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) { double x = l_rij(j*3 + 0); double y = l_rij(j*3 + 1); @@ -795,12 +795,12 @@ void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_ l_abf(idxa) = 1.0; l_abfx(idxa) = 0.0; l_abfy(idxa) = 0.0; - l_abfz(idxa) = 0.0; - + l_abfz(idxa) = 0.0; + // Loop over all angular basis functions for (int n=1; n::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_ l_abfx(idxa) = l_abfx(mj)*w; l_abfy(idxa) = l_abfy(mj)*w; l_abfz(idxa) = l_abfz(mj)*w + l_abf(mj); - } + } } - for (int n=1; n -void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, - t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) -{ +void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) +{ int totalIterations = l_nrbf3 * l_K3 * Ni; if (l_nelements==1) { Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) { @@ -849,14 +849,14 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int kmi = k + l_K3*m + l_K3*l_nrbf3*i; int start = l_numij(i); - int nj = l_numij(i+1)-start; + int nj = l_numij(i+1)-start; double sum=0.0; for (int j=0; j::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int i = temp / l_nrbf3; int kmi = l_nelements*k + l_nelements*l_K3*m + l_nelements*l_K3*l_nrbf3*i; int start = l_numij(i); - int nj = l_numij(i+1)-start; + int nj = l_numij(i+1)-start; double tm[10] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; for (int j=0; j -void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, - int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, + int l_nrbf2, const int Ni, const int Nij) { - int totalIterations = l_nrbf2 * Nij; + int totalIterations = l_nrbf2 * Nij; Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index @@ -895,10 +895,10 @@ void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_ } template -void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) { - int totalIterations = l_nrbf2 * Nij; + int totalIterations = l_nrbf2 * Nij; Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index @@ -907,18 +907,18 @@ void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod double c = cb2(l_idxi(n) + Ni*m + Ni*l_nrbf2*(l_tj(n) - 1)); Kokkos::atomic_add(&fij(0 + i1), c*l_rbfx(i2)); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + i1), c*l_rbfy(i2)); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative }); } template -void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, - int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) +void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) { int totalIterations = l_nrbf3 * Ni; Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) { int m = idx % l_nrbf3; - int i = idx / l_nrbf3; + int i = idx / l_nrbf3; int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); @@ -926,24 +926,24 @@ void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po int nn = n2 - n1; int ipm = i + Ni * (p + l_nabf3 * m); int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i1 = 0; i1 < l_nelements; i1++) { for (int i2 = i1; i2 < l_nelements; i2++) { double tmp=0; - for (int q = 0; q < nn; q++) { - tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); + for (int q = 0; q < nn; q++) { + tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); } d3(ipm + totalIterations * l_nabf3 * k) = tmp; k += 1; } } } - }); + }); } template -void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, +void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) { int totalIterations = l_nrbf3 * Nij; @@ -958,89 +958,89 @@ void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { double c3 = 2.0 * cb3(l_idxi(j) + Ni*p + Ni*l_nabf3*m); - int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); - for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); - int idxA = j + Nij*idxNQ; // Pre-compute the index for abf - double abfA = l_abf(idxA); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); // Use the pre-computed indices to update dd3 fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { int N3 = Ni * l_nabf3 * l_nrbf3; Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Derive the original j value - int m = idx % l_nrbf3; // Derive the original m value + int m = idx % l_nrbf3; // Derive the original m value int i2 = l_tj(j) - 1; - int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); - int idxR = j + Nij * m; // Pre-compute the index for rbf + int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); + int idxR = j + Nij * m; // Pre-compute the index for rbf double rbfBase = l_rbf(idxR); double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int nn = l_pn3(p + 1) - n1; int jmp = l_idxi(j) + Ni*(p + l_nabf3*m); - for (int i1 = 0; i1 < l_nelements; i1++) { - double c3 = (i1 == i2) ? 2.0 : 1.0; + for (int i1 = 0; i1 < l_nelements; i1++) { + double c3 = (i1 == i2) ? 2.0 : 1.0; c3 = c3 * cb3(jmp + N3*l_elemindex(i2 + l_nelements * i1)); for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index - int idxA = j + Nij*idxNQ; // Pre-compute the index for abf - double abfA = l_abf(idxA); - double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); - } + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative - }); + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); } } template -void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, - t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, +void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, + t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni) { int totalIterations = l_nrbf3 * Ni; if (l_nelements==1) { Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf3; // Calculate j using integer division - int m = idx % l_nrbf3; // Calculate m using modulo operation + int m = idx % l_nrbf3; // Calculate m using modulo operation for (int p = 0; p < l_nabf3; p++) { double c3 = 2.0 * cb3(i + Ni*p + Ni*l_nabf3*m); - int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*i; - for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); } } }); @@ -1049,76 +1049,76 @@ void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, int N3 = Ni * l_nabf3 * l_nrbf3; Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf3; // Derive the original j value - int m = idx % l_nrbf3; // Derive the original m value + int m = idx % l_nrbf3; // Derive the original m value for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int nn = l_pn3(p + 1) - n1; int jmp = i + Ni*(p + l_nabf3*m); for (int q = 0; q < nn; q++) { - int k = n1 + q; // Combine n1 and q into a single index - int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; + int k = n1 + q; // Combine n1 and q into a single index + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; for (int i1 = 0; i1 < l_nelements; i1++) { double tm = l_pc3[k] * l_sumU[i1 + idxU]; for (int i2 = i1; i2 < l_nelements; i2++) { - int em = l_elemindex[i2 + l_nelements * i1]; + int em = l_elemindex[i2 + l_nelements * i1]; double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 - fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni fb3[i1 + idxU] += l_pc3[k] * cb3[jmp + N3*em] * l_sumU[i2 + idxU]; } - } + } } } - }); + }); } } template -void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, +void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) { int totalIterations = l_nrbf4 * Ni; Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int m = idx % l_nrbf4; - int i = idx / l_nrbf4; + int i = idx / l_nrbf4; int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { - for (int i2 = i1; i2 < l_nelements; i2++) { - for (int i3 = i2; i3 < l_nelements; i3++) { + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { double tmp = 0.0; - for (int q = 0; q < nn; q++) { + for (int q = 0; q < nn; q++) { int c = l_pc4(n1 + q); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); - int j3 = l_pb4(n1 + q + 2 * l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); tmp += c * l_sumU(idxU + i1 + l_nelements * j1) * l_sumU(idxU + i2 + l_nelements * j2) * l_sumU(idxU + i3 + l_nelements * j3); } - int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; + int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; d4(i + Ni * kk) = tmp; - k += 1; + k += 1; } } } } - }); + }); } template -void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, +void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; if (l_nelements==1) { Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value - int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); int baseIdxJ = j + Nij * m; // Pre-compute the index for rbf double rbfBase = l_rbf(baseIdxJ); double rbfxBase = l_rbfx(baseIdxJ); @@ -1126,7 +1126,7 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double rbfzBase = l_rbfz(baseIdxJ); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); @@ -1134,22 +1134,22 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double c4 = cb4(l_idxi(j) + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - double c = c4 * l_pc4[idxNQ]; + double c = c4 * l_pc4[idxNQ]; int j1 = l_pb4(idxNQ); int j2 = l_pb4(idxNQ + l_Q4); int j3 = l_pb4(idxNQ + 2 * l_Q4); double c1 = l_sumU(idxU + j1); double c2 = l_sumU(idxU + j2); - double c3 = l_sumU(idxU + j3); - double t12 = c * c1 * c2; + double c3 = l_sumU(idxU + j3); + double t12 = c * c1 * c2; double t13 = c * c1 * c3; double t23 = c * c2 * c3; - - // Pre-calculate commonly used indices + + // Pre-calculate commonly used indices int baseIdxJ3 = j + Nij * j3; // Common index for j3 terms int baseIdxJ2 = j + Nij * j2; // Common index for j2 terms int baseIdxJ1 = j + Nij * j1; // Common index for j1 terms - + // Temporary variables to store repeated calculations double abfBaseJ1 = l_abf(baseIdxJ1); double abfBaseJ2 = l_abf(baseIdxJ2); @@ -1166,54 +1166,54 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } - else { + else { int N3 = Ni * l_nabf4 * l_nrbf4; Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value + int m = idx % l_nrbf4; // Derive the original m value int idxM = j + Nij * m; double rbfM = l_rbf(idxM); double rbfxM = l_rbfx(idxM); double rbfyM = l_rbfy(idxM); double rbfzM = l_rbfz(idxM); - int typej = l_tj(j) - 1; + int typej = l_tj(j) - 1; double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; int jpm = l_idxi(j) + Ni*p + Ni*l_nabf4*m; - int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { - for (int i2 = i1; i2 < l_nelements; i2++) { - for (int i3 = i2; i3 < l_nelements; i3++) { - for (int q = 0; q < nn; q++) { - double c = l_pc4(n1 + q) * cb4(jpm + N3*k); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q) * cb4(jpm + N3*k); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); int j3 = l_pb4(n1 + q + 2 * l_Q4); - + int idx1 = i1 + l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); int idx2 = i2 + l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); - int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); double c1 = l_sumU(idx1); double c2 = l_sumU(idx2 ); - double c3 = l_sumU(idx3); - double t12 = c*(c1 * c2); + double c3 = l_sumU(idx3); + double t12 = c*(c1 * c2); double t13 = c*(c1 * c3); - double t23 = c*(c2 * c3); - + double t23 = c*(c2 * c3); + int idxJ3 = j + Nij * j3; int idxJ2 = j + Nij * j2; - int idxJ1 = j + Nij * j1; + int idxJ1 = j + Nij * j1; double abfJ1 = l_abf(idxJ1); double abfJ2 = l_abf(idxJ2); double abfJ3 = l_abf(idxJ3); @@ -1226,7 +1226,7 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double abfzJ1 = l_abfz(idxJ1); double abfzJ2 = l_abfz(idxJ2); double abfzJ3 = l_abfz(idxJ3); - + // Compute contributions for each condition if (typej == i3) { fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); @@ -1242,32 +1242,32 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); - } + } } k += 1; } } } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative - }); + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); } } template -void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, - t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, +void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, + t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) { int totalIterations = l_nrbf4 * Ni; if (l_nelements==1) { Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value - int idxU = l_K3 * m + l_K3*l_nrbf3*i; + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*i; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); @@ -1275,62 +1275,62 @@ void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, double c4 = cb4(i + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - double c = c4 * l_pc4[idxNQ]; + double c = c4 * l_pc4[idxNQ]; int j1 = idxU + l_pb4(idxNQ); int j2 = idxU + l_pb4(idxNQ + l_Q4); int j3 = idxU + l_pb4(idxNQ + 2 * l_Q4); double c1 = l_sumU(j1); double c2 = l_sumU(j2); - double c3 = l_sumU(j3); - fb4[j3] += c * c1 * c2; + double c3 = l_sumU(j3); + fb4[j3] += c * c1 * c2; fb4[j2] += c * c1 * c3; - fb4[j1] += c * c2 * c3; + fb4[j1] += c * c2 * c3; } } }); } - else { + else { int N3 = Ni * l_nabf4 * l_nrbf4; Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value + int m = idx % l_nrbf4; // Derive the original m value for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int jpm = i + Ni*p + Ni*l_nabf4*m; - for (int q = 0; q < nn; q++) { - double c = l_pc4(n1 + q); + int jpm = i + Ni*p + Ni*l_nabf4*m; + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); - int j3 = l_pb4(n1 + q + 2 * l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); int idx1 = l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; int idx2 = l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; - int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; - int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { + int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { double c1 = l_sumU[idx1 + i1]; - for (int i2 = i1; i2 < l_nelements; i2++) { - double c2 = l_sumU[idx2 + i2]; - for (int i3 = i2; i3 < l_nelements; i3++) { - double c3 = l_sumU[idx3 + i3]; + for (int i2 = i1; i2 < l_nelements; i2++) { + double c2 = l_sumU[idx2 + i2]; + for (int i3 = i2; i3 < l_nelements; i3++) { + double c3 = l_sumU[idx3 + i3]; double c4 = c * cb4[jpm + N3*k]; - fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx3 + i3] += c4*(c1 * c2); fb4[idx2 + i2] += c4*(c1 * c3); - fb4[idx1 + i1] += c4*(c2 * c3); - k += 1; - } + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } } } } } - }); + }); } } template -void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, +void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) { int totalIterations = l_nrbf3 * Nij; @@ -1345,23 +1345,23 @@ void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoe double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int k = 0; k < l_K3; k++) { int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi[j]; double fc = l_forcecoeff[i2 + idxU]; - int idxA = j + Nij*k; // Pre-compute the index for abf - double abfA = l_abf[idxA]; + int idxA = j + Nij*k; // Pre-compute the index for abf + double abfA = l_abf[idxA]; double abfxA = l_abfx[idxA]; double abfyA = l_abfy[idxA]; - double abfzA = l_abfz[idxA]; - fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + double abfzA = l_abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij fy += fc * (abfyA * rbfBase + rbfyBase * abfA); - fz += fc * (abfzA * rbfBase + rbfzBase * abfA); - } - int ii = 3 * j; // Pre-compute the base index for dd3 + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } @@ -1378,9 +1378,9 @@ void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2 } template -void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, +void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) -{ +{ int totalIterations = n12 * Ni; Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx % Ni; // Ni @@ -1389,9 +1389,9 @@ void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, int k2 = ind2(m); // dd2 int m1 = n + Ni * k1; // d1 int m2 = n + Ni * k2; // d2 - double c = c12(n + Ni * m); - Kokkos::atomic_add(&cb1(m1), c * d2(m2)); - Kokkos::atomic_add(&cb2(m2), c * d1(m1)); + double c = c12(n + Ni * m); + Kokkos::atomic_add(&cb1(m1), c * d2(m2)); + Kokkos::atomic_add(&cb2(m2), c * d1(m1)); }); } @@ -1400,123 +1400,123 @@ void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) { Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) { a(i) = 0.0; - }); + }); } template void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij) -{ - auto begin = std::chrono::high_resolution_clock::now(); - auto end = std::chrono::high_resolution_clock::now(); - +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); - - begin = std::chrono::high_resolution_clock::now(); - radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, + + begin = std::chrono::high_resolution_clock::now(); + radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, besseldegree, inversedegree, nbesselpars, ns, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); - matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); - matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); + end = std::chrono::high_resolution_clock::now(); + comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); + matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); + matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); matrixMultiply(abfz, Phi, rbfz, Nij, ns, nrbfmax); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); set_array_to_zero(d2, Ni*nl2); - twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); + twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; - - if ((nl3 > 0) && (Nij>1)) { - begin = std::chrono::high_resolution_clock::now(); + end = std::chrono::high_resolution_clock::now(); + comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; + + if ((nl3 > 0) && (Nij>1)) { + begin = std::chrono::high_resolution_clock::now(); angularbasis(abf, abfx, abfy, abfz, rij, pq3, K3, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); radialangularsum(sumU, rbf, abf, tj, numij, nelements, nrbf3, K3, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); //set_array_to_zero(d3, Ni*nl3); threebodydesc(d3, sumU, pc3, pn3, nelements, nrbf3, nabf3, K3, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; } - + if ((nl4 > 0) && (Nij>2)) { - begin = std::chrono::high_resolution_clock::now(); - //set_array_to_zero(d4, Ni*nl4); + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d4, Ni*nl4); fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } - + if ((nl33>0) && (Nij>3)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; - } - + end = std::chrono::high_resolution_clock::now(); + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; + } + if ((nl34>0) && (Nij>4)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl44>0) && (Nij>5)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; - } + end = std::chrono::high_resolution_clock::now(); + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + } } template void PairPODKokkos::blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) -{ - auto cefs = coefficients; - auto tyai = typeai; +{ + auto cefs = coefficients; + auto tyai = typeai; int nDes = Mdesc; int nCoeff = nCoeffPerElement; - - Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { int nc = nCoeff*(tyai[n]-1); ei[n] = cefs[0 + nc]; - for (int m=0; m @@ -1527,35 +1527,35 @@ void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t auto D = Kokkos::subview(pd, std::make_pair(2 * Ni * nClusters, 3 * Ni * nClusters)); auto pca = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters, 3 * Ni * nClusters + Ni * nComponents)); auto sumD = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters + Ni * nComponents, 3 * Ni * nClusters + Ni * nComponents + Ni)); - + auto proj = Proj; auto cent = Centroids; - auto cefs = coefficients; - auto tyai = typeai; - + auto cefs = coefficients; + auto tyai = typeai; + int nCom = nComponents; int nCls = nClusters; int nDes = Mdesc; int nCoeff = nCoeffPerElement; - + int totalIterations = Ni*nCom; - Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx % Ni; - int k = idx / Ni; + int k = idx / Ni; double sum = 0.0; int typei = tyai[i]-1; for (int m = 0; m < nDes; m++) { sum += proj[k + nCom*m + nCom*nDes*typei] * B[i + Ni*m]; } - pca[i + Ni*k] = sum; + pca[i + Ni*k] = sum; }); - + totalIterations = Ni*nCls; - Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx % Ni; - int j = idx / Ni; + int j = idx / Ni; int typei = tyai[i]-1; - double sum = 1e-20; + double sum = 1e-20; for (int k = 0; k < nCom; k++) { double c = cent[k + j * nCom + nCls*nCom*typei]; double p = pca[i + Ni*k]; @@ -1563,49 +1563,49 @@ void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t } D[i + Ni*j] = 1.0 / sum; }); - - Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { - double sum = 0; - for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; + + Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { + double sum = 0; + for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; sumD[i] = sum; - for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; + for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; }); - - Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { int nc = nCoeff*(tyai[n]-1); ei[n] = cefs[0 + nc]; for (int k = 0; k::blockatom_environment_descriptors(t_pod_1d ei, t double dD_dB = 0.0; double D2 = 2 * D[i + Ni*k] * D[i + Ni*k]; for (int n = 0; n < nCom; n++) { - double dD_dpca = D2 * (cent[n + k * nCom + nCls*nCom*typei] - pca[i + Ni*n]); + double dD_dpca = D2 * (cent[n + k * nCom + nCls*nCom*typei] - pca[i + Ni*n]); dD_dB += dD_dpca * proj[n + m * nCom + nCom*nDes*typei]; - } + } dP_dB += dP_dD * dD_dB; - } - sum += cp[i + Ni*j]*dP_dB; + } + sum += cp[i + Ni*j]*dP_dB; } cb[i + Ni*m] += sum; - }); + }); } template void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij) -{ - auto begin = std::chrono::high_resolution_clock::now(); - auto end = std::chrono::high_resolution_clock::now(); - +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + // calculate base descriptors and their derivatives with respect to atom coordinates - begin = std::chrono::high_resolution_clock::now(); - blockatom_base_descriptors(bd, Ni, Nij); + begin = std::chrono::high_resolution_clock::now(); + blockatom_base_descriptors(bd, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - if (nClusters > 1) { + end = std::chrono::high_resolution_clock::now(); + comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if (nClusters > 1) { blockatom_environment_descriptors(l_ei, cb, bd, Ni); } else { blockatom_base_coefficients(l_ei, cb, bd, Ni); - } + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); + end = std::chrono::high_resolution_clock::now(); + comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); - auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto cb2 = Kokkos::subview(cb, std::make_pair(0, Ni * nl2)); auto cb3 = Kokkos::subview(cb, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto cb4 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto cb33 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); auto cb34 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); auto cb44 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); - + if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); } if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(l_fij, 3*Nij); - if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); + end = std::chrono::high_resolution_clock::now(); + comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(l_fij, 3*Nij); + if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; - - set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); - if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, + end = std::chrono::high_resolution_clock::now(); + comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; + + set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni); - if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, - pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); - if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, + pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, idxi, tj, nelements, nrbf3, nabf3, K3, Nij); - -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, // idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); // Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; -// -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// end = std::chrono::high_resolution_clock::now(); +// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; +// +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, +// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); // Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; +// end = std::chrono::high_resolution_clock::now(); +// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template -void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) { auto l_f = f; Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { @@ -1724,7 +1724,7 @@ void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_ } template -void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) +void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) { auto l_eatom = d_eatom; @@ -1748,40 +1748,40 @@ void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) } template -void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) -{ +void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ auto l_vatom = d_vatom; if (vflag_global) { for (int j=0; j<3; j++) { - F_FLOAT sum = 0.0; - Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(j + k3) * l_fij(j + k3); }, sum); - virial[j] -= sum; + virial[j] -= sum; } - F_FLOAT sum = 0.0; + F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(k3) * l_fij(1 + k3); }, sum); - virial[3] -= sum; - - sum = 0.0; + virial[3] -= sum; + + sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(k3) * l_fij(2 + k3); }, sum); - virial[4] -= sum; - - sum = 0.0; + virial[4] -= sum; + + sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(1+k3) * l_fij(2+k3); }, sum); - virial[5] -= sum; + virial[5] -= sum; } if (vflag_atom) { @@ -1812,9 +1812,9 @@ void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po template void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols) { - auto A = Kokkos::create_mirror_view(d_A); - Kokkos::deep_copy(A, d_A); - + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + FILE *fp = fopen(filename.c_str(), "wb"); double sz[2]; sz[0] = (double) nrows; @@ -1827,9 +1827,9 @@ void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1 template void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols) { - auto A = Kokkos::create_mirror_view(d_A); - Kokkos::deep_copy(A, d_A); - + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + FILE *fp = fopen(filename.c_str(), "wb"); int sz[2]; sz[0] = nrows; @@ -1842,28 +1842,28 @@ void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_po template void PairPODKokkos::savedatafordebugging() { - saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); - saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); - saveintmatrix2binfile("podkkai.bin", ai, nij, 1); - saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); - saveintmatrix2binfile("podkkti.bin", ti, nij, 1); - saveintmatrix2binfile("podkktj.bin", tj, nij, 1); - saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); + saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podkkai.bin", ai, nij, 1); + saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); + saveintmatrix2binfile("podkkti.bin", ti, nij, 1); + saveintmatrix2binfile("podkktj.bin", tj, nij, 1); + saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij); savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij); savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij); - savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); + savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); int kmax = (K3 > ns) ? K3 : ns; savematrix2binfile("podkkabf.bin", abf, kmax, nij); savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); - savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); - savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); - savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); + savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); + savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podkkrij.bin", rij, 3, nij); savematrix2binfile("podkkfij.bin", fij, 3, nij); - savematrix2binfile("podkkei.bin", ei, ni, 1); - + savematrix2binfile("podkkei.bin", ei, ni, 1); + error->all(FLERR, "Save data and stop the run for debugging"); } diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 41dc89cd30..ab6cd3f827 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -32,7 +32,7 @@ namespace LAMMPS_NS { template class PairPODKokkos : public PairPOD { - public: + public: typedef DeviceType device_type; typedef ArrayTypes AT; @@ -43,7 +43,7 @@ class PairPODKokkos : public PairPOD { void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; - + //protected: int inum, maxneigh; int host_flag; @@ -53,7 +53,7 @@ class PairPODKokkos : public PairPOD { typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; - typename AT::t_int_1d d_numneigh; + typename AT::t_int_1d d_numneigh; // typename AT::t_int_1d_randomread d_ilist; // typename AT::t_int_1d_randomread d_numneigh; @@ -74,34 +74,34 @@ class PairPODKokkos : public PairPOD { friend void pair_virial_fdotr_compute(PairPODKokkos*); - void grow(int, int); + void grow(int, int); void copy_from_pod_class(EAPOD *podptr); void divideInterval(int *intervals, int N, int M); - int calculateNumberOfIntervals(int N, int intervalSize); + int calculateNumberOfIntervals(int N, int intervalSize); void grow_atoms(int Ni); void grow_pairs(int Nij); - + void allocate() override; double memory_usage() override; - typedef Kokkos::View t_pod_1i; + typedef Kokkos::View t_pod_1i; typedef Kokkos::View t_pod_1d; // typedef Kokkos::View t_pod_2i; // typedef Kokkos::View t_pod_2d; // typedef Kokkos::View t_pod_3d3; - + int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks double comptime[100]; int timing; - - int ni; // number of atoms i in the current atom block - int nij; // number of pairs (i,j) in the current atom block + + int ni; // number of atoms i in the current atom block + int nij; // number of pairs (i,j) in the current atom block int nimax; // maximum number of atoms i - int nijmax; // maximum number of pairs (i,j) - - int nelements; // number of elements + int nijmax; // maximum number of pairs (i,j) + + int nelements; // number of elements int onebody; // one-body descriptors int besseldegree; // degree of Bessel functions int inversedegree; // degree of inverse functions @@ -110,116 +110,116 @@ class PairPODKokkos : public PairPOD { int ns; // number of snapshots for radial basis functions int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions + int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials - + // environmental variables int nClusters; // number of environment clusters int nComponents; // number of principal components - int Mdesc; // number of base descriptors + int Mdesc; // number of base descriptors double rin; // inner cut-off radius double rcut; // outer cut-off radius - double rmax; // rcut - rin + double rmax; // rcut - rin double rcutsq; - + t_pod_1d rij; // (xj - xi) for all pairs (I, J) t_pod_1d fij; // force for all pairs (I, J) t_pod_1d ei; // energy for each atom I t_pod_1i typeai; // types of atoms I only - t_pod_1i numij; // number of pairs (I, J) for each atom I + t_pod_1i numij; // number of pairs (I, J) for each atom I t_pod_1i idxi; // storing linear indices of atom I for all pairs (I, J) t_pod_1i ai; // IDs of atoms I for all pairs (I, J) t_pod_1i aj; // IDs of atoms J for all pairs (I, J) t_pod_1i ti; // types of atoms I for all pairs (I, J) - t_pod_1i tj; // types of atoms J for all pairs (I, J) + t_pod_1i tj; // types of atoms J for all pairs (I, J) t_pod_1d besselparams; t_pod_1d Phi; // eigenvectors matrix ns x ns - t_pod_1d rbf; // radial basis functions nij x nrbfmax - t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbf; // radial basis functions nij x nrbfmax + t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax t_pod_1d rbfy; // y-derivatives of radial basis functions nij x nrbfmax - t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax t_pod_1d abf; // angular basis functions nij x K3 t_pod_1d abfx; // x-derivatives of angular basis functions nij x K3 - t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 + t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements t_pod_1d forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements t_pod_1d Proj; // PCA Projection matrix - t_pod_1d Centroids; // centroids of the clusters + t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions - t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions t_pod_1i ind33l, ind33r; // nl33 t_pod_1i ind34l, ind34r; // nl34 t_pod_1i ind44l, ind44r; // nl44 - t_pod_1i elemindex; - + t_pod_1i elemindex; + void set_array_to_zero(t_pod_1d a, int N); - + int NeighborCount(t_pod_1i, double, int, int); - - void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, + + void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); - - void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, - t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); - - void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); - + + void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + + void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); + void angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); - - void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); + + void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); - void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); - - void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); - - void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + + void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); - - void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, - t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); void blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij); void blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - - void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + + void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); - void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); - void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, - t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); - - void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, + + void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni); - - void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, + + void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); - + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); - void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); - void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); - + void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); void savedatafordebugging(); diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 3a2ef12b9a..29a6dc060a 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -34,33 +34,33 @@ enum{SCALAR,VECTOR,ARRAY}; ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) -{ +{ int nargmin = 7; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - //size_array_rows = 1 + 3*atom->natoms; + map_element2type(narg - 6, arg + 6, podptr->nelements); + + //size_array_rows = 1 + 3*atom->natoms; //size_array_cols = podptr->nCoeffAll; - + cutmax = podptr->rcut; - nmax = 0; + nmax = 0; nijmax = 0; pod = nullptr; - elements = nullptr; - + elements = nullptr; + size_peratom_cols = podptr->Mdesc * podptr->nClusters; peratom_flag = 1; } @@ -120,23 +120,23 @@ void ComputePODAtom::compute_peratom() for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { pod[i][icoeff] = 0.0; } - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; + int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory @@ -145,32 +145,32 @@ void ComputePODAtom::compute_peratom() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int k = 0; k < nClusters; k++) for (int m = 0; m < Mdesc; m++) { int mk = m + Mdesc*k; - pod[i][mk] = pd[k]*bd[m]; + pod[i][mk] = pd[k]*bd[m]; // for (int n=0; nall(FLERR, "Illegal compute {} command", style); + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - size_array_rows = 1 + 3*atom->natoms; + map_element2type(narg - 6, arg + 6, podptr->nelements); + + size_array_rows = 1 + 3*atom->natoms; size_array_cols = podptr->nCoeffAll; cutmax = podptr->rcut; - + nijmax = 0; pod = nullptr; - elements = nullptr; + elements = nullptr; } /* ---------------------------------------------------------------------- */ @@ -87,7 +87,7 @@ void ComputePODGlobal::init() if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) error->warning(FLERR,"More than one compute pod"); - + // allocate memory for global array memory->create(pod,size_array_rows,size_array_cols, "compute_pod_global:pod"); @@ -105,7 +105,7 @@ void ComputePODGlobal::init_list(int /*id*/, NeighList *ptr) void ComputePODGlobal::compute_array() { - // int ntotal = atom->nlocal + atom->nghost; + // int ntotal = atom->nlocal + atom->nghost; invoked_peratom = update->ntimestep; // clear global array @@ -113,23 +113,23 @@ void ComputePODGlobal::compute_array() for (int irow = 0; irow < size_array_rows; irow++) for (int icoeff = 0; icoeff < size_array_cols; icoeff++) pod[irow][icoeff] = 0.0; - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; int nCoeffPerElement = podptr->nCoeffPerElement; - + double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -140,22 +140,22 @@ void ComputePODGlobal::compute_array() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; - + // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor @@ -163,7 +163,7 @@ void ComputePODGlobal::compute_array() // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int j = 0; j < nClusters; j++) { for (int m=0; mall(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_local:map"); - - map_element2type(narg - 6, arg + 6, podptr->nelements); - + + map_element2type(narg - 6, arg + 6, podptr->nelements); + int numdesc = podptr->Mdesc * podptr->nClusters; - size_array_rows = 1 + 3*atom->natoms; + size_array_rows = 1 + 3*atom->natoms; size_array_cols = atom->natoms*numdesc; cutmax = podptr->rcut; - + nijmax = 0; pod = nullptr; - elements = nullptr; + elements = nullptr; } /* ---------------------------------------------------------------------- */ @@ -89,7 +89,7 @@ void ComputePODLocal::init() if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) error->warning(FLERR,"More than one compute pod"); - + // allocate memory for global array memory->create(pod,size_array_rows,size_array_cols, "compute_pod_local:pod"); @@ -107,7 +107,7 @@ void ComputePODLocal::init_list(int /*id*/, NeighList *ptr) void ComputePODLocal::compute_array() { - // int ntotal = atom->nlocal + atom->nghost; + // int ntotal = atom->nlocal + atom->nghost; invoked_peratom = update->ntimestep; // clear global array @@ -115,22 +115,22 @@ void ComputePODLocal::compute_array() for (int irow = 0; irow < size_array_rows; irow++) for (int icoeff = 0; icoeff < size_array_cols; icoeff++) pod[irow][icoeff] = 0.0; - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; - + double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -141,32 +141,32 @@ void ComputePODLocal::compute_array() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; - + // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int k = 0; k < nClusters; k++) for (int m = 0; m < Mdesc; m++) { int imk = m + Mdesc*k + Mdesc*nClusters*i; - pod[0][imk] = pd[k]*bd[m]; + pod[0][imk] = pd[k]*bd[m]; for (int n=0; nall(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - + map_element2type(narg - 6, arg + 6, podptr->nelements); + cutmax = podptr->rcut; - nmax = 0; + nmax = 0; nijmax = 0; pod = nullptr; - elements = nullptr; - + elements = nullptr; + size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; peratom_flag = 1; } @@ -117,23 +117,23 @@ void ComputePODDAtom::compute_peratom() for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { pod[i][icoeff] = 0.0; } - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; + int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory @@ -142,34 +142,34 @@ void ComputePODDAtom::compute_peratom() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int n=0; nall(FLERR,"number of coefficients in the coefficient file is not correct"); } if (nClusters > 1) { - // read projection matrix file to podstruct + // read projection matrix file to podstruct if (proj_file != "") { nproj = read_projection_matrix(proj_file); if (nproj != nComponents*Mdesc*nelements) error->all(FLERR,"number of coefficients in the projection file is not correct"); } - + // read centroids file to podstruct if (centroids_file != "") { ncentroids = read_centroids(centroids_file); if (ncentroids != nComponents*nClusters*nelements) error->all(FLERR,"number of coefficients in the projection file is not correct"); } - } + } } // destructor @@ -129,7 +129,7 @@ EAPOD::~EAPOD() memory->destroy(bdd); memory->destroy(pd); memory->destroy(pdd); - memory->destroy(coeff); + memory->destroy(coeff); memory->destroy(tmpmem); memory->destroy(tmpint); memory->destroy(pn3); @@ -150,7 +150,7 @@ EAPOD::~EAPOD() memory->destroy(ind44l); memory->destroy(ind33r); memory->destroy(ind34r); - memory->destroy(ind44r); + memory->destroy(ind44r); } void EAPOD::read_pod_file(std::string pod_file) @@ -268,7 +268,7 @@ void EAPOD::read_pod_file(std::string pod_file) if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); - if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); + if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); int Ne = nelements; memory->create(elemindex, Ne*Ne, "elemindex"); @@ -416,7 +416,7 @@ void EAPOD::read_pod_file(std::string pod_file) utils::logmesg(lmp, "number of local descriptors per element for five-body potential: {}\n", nl33); utils::logmesg(lmp, "number of local descriptors per element for six-body potential: {}\n", nl34); utils::logmesg(lmp, "number of local descriptors per element for seven-body potential: {}\n", nl44); - utils::logmesg(lmp, "number of local descriptors per element for all potentials: {}\n", nl); + utils::logmesg(lmp, "number of local descriptors per element for all potentials: {}\n", nl); utils::logmesg(lmp, "number of global descriptors: {}\n", nCoeffAll); utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); } @@ -702,7 +702,7 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub for (int i=0; i<3*Nj*Mdesc; i++) bdd1[i] = 0.0; if (Nj == 0) return; - + double *d2 = &bd1[0]; // nl2 double *d3 = &bd1[nl2]; // nl3 double *d4 = &bd1[nl2 + nl3]; // nl4 @@ -711,8 +711,8 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub double *d34 = &bd1[nl2 + nl3 + nl4 + nl23 + nl33]; // nl34 double *d44 = &bd1[nl2 + nl3 + nl4 + nl23 + nl33 + nl34]; // nl44 - double *dd2 = &bdd1[0]; // 3*Nj*nl2 - double *dd3 = &bdd1[3*Nj*nl2]; // 3*Nj*nl3 + double *dd2 = &bdd1[0]; // 3*Nj*nl2 + double *dd3 = &bdd1[3*Nj*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nj*(nl2+nl3)]; // 3*Nj*nl4 double *dd23 = &bdd1[3*Nj*(nl2+nl3+nl4)]; // 3*Nj*nl23 double *dd33 = &bdd1[3*Nj*(nl2+nl3+nl4+nl23)]; // 3*Nj*nl33 @@ -797,7 +797,7 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } } fourbodydescderiv(d4, dd4, sumU, Ux, Uy, Uz, tj, Nj); - + if ((nl34>0) && (Nj>4)) { crossdesc(d34, d3, d4, ind34l, ind34r, nl34); crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, nl34, 3*Nj); @@ -812,39 +812,39 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } double EAPOD::peratombase_coefficients(double *cb, double *bd, int *ti) -{ +{ int nc = nCoeffPerElement*(ti[0]-1); - + double ei = coeff[0 + nc]; - for (int m=0; m 0) && (Nj>2)) { fourbodydesc(d4, sumU); - + if ((nl34>0) && (Nj>4)) { crossdesc(d34, d3, d4, ind34l, ind34r, nl34); } @@ -1174,47 +1174,47 @@ double EAPOD::peratomenergyforce2(double *fij, double *rij, double *temp, } } } - - double *cb = &bdd[0]; - if (nClusters > 1) { + + double *cb = &bdd[0]; + if (nClusters > 1) { e += peratom_environment_descriptors(cb, bd, &temp[4*n1 + n5 + 4*n2], ti); } else { e += peratombase_coefficients(cb, bd, ti); - } - + } + double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[nl2]; // nl3 double *cb4 = &cb[(nl2 + nl3)]; // nl4 double *cb33 = &cb[(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if ((nl33>0) && (Nj>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); } if ((nl34>0) && (Nj>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); + } if ((nl44>0) && (Nj>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); - } - - if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); + } + + if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); // print_matrix("cb2", 1, nl2, cb2, 1); // print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); // print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); // print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); // print_matrix("fij", 3, Nj, fij, 3); // error->all(FLERR,"stop"); - - // Initialize forcecoeff to zero + + // Initialize forcecoeff to zero double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 std::fill(forcecoeff, forcecoeff + nelements * K3 * nrbf3, 0.0); if ((nl3 > 0) && (Nj>1)) threebody_forcecoeff(forcecoeff, cb3, sumU); if ((nl4 > 0) && (Nj>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU); - if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); - + if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); + return e; } @@ -1222,51 +1222,51 @@ double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { if (Nj==0) { - return coeff[nCoeffPerElement*(ti[0]-1)]; + return coeff[nCoeffPerElement*(ti[0]-1)]; } - + int N = 3*Nj; for (int n=0; n 1) { // multi-environment descriptors // calculate multi-environment descriptors and their derivatives with respect to atom coordinates peratomenvironment_descriptors(pd, pdd, bd, bdd, temp, ti[0] - 1, Nj); - + for (int j = 0; jcreate(bd, Mdesc, "bdd"); memory->create(bdd, 3*Nj*Mdesc, "bdd"); memory->create(pd, nClusters, "bdd"); - memory->create(pdd, 3*Nj*nClusters, "bdd"); + memory->create(pdd, 3*Nj*nClusters, "bdd"); } void EAPOD::free_temp_memory() @@ -2684,7 +2684,7 @@ void EAPOD::MatMul(double *c, double *a, double *b, int r1, int c1, int c2) c[i + r1*j] += a[i + r1*k] * b[k + c1*j]; } -void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors) +void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors) { double *ProjMat = &Proj[nComponents*Mdesc*elem]; double *centroids = &Centroids[nComponents*nClusters*elem]; @@ -2693,7 +2693,7 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dD_dpca = &tmp[nComponents + nClusters]; double *dD_dB = &tmp[nComponents + nClusters + nClusters*nComponents]; double *dP_dD = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc]; - double *dP_dB = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc + nClusters*nClusters]; + double *dP_dB = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc + nClusters*nClusters]; // calculate principal components for (int k = 0; k < nComponents; k++) { @@ -2731,7 +2731,7 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, char cht = 'T'; double alpha = 1.0, beta = 0.0; DGEMM(&chn, &chn, &nClusters, &Mdesc, &nComponents, &alpha, dD_dpca, &nClusters, ProjMat, &nComponents, &beta, dD_dB, &nClusters); - + // calculate dP_dD double S1 = 1 / sumD; double S2 = sumD * sumD; @@ -2744,12 +2744,12 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, dP_dD[j + j * nClusters] += S1; } - // calculate dP_dB = dP_dD * dD_dB, which are derivatives of probabilities with respect to local descriptors + // calculate dP_dB = dP_dD * dD_dB, which are derivatives of probabilities with respect to local descriptors DGEMM(&chn, &chn, &nClusters, &Mdesc, &nClusters, &alpha, dP_dD, &nClusters, dD_dB, &nClusters, &beta, dP_dB, &nClusters); - - // calculate dP_dR = dB_dR * dP_dB , which are derivatives of probabilities with respect to atomic coordinates + + // calculate dP_dR = dB_dR * dP_dB , which are derivatives of probabilities with respect to atomic coordinates int N = 3*nNeighbors; - DGEMM(&chn, &cht, &N, &nClusters, &Mdesc, &alpha, dB_dR, &N, dP_dB, &nClusters, &beta, dP_dR, &N); + DGEMM(&chn, &cht, &N, &nClusters, &Mdesc, &alpha, dB_dR, &N, dP_dB, &nClusters, &beta, dP_dR, &N); } void EAPOD::init3bodyarray(int *np, int *pq, int *pc, int Pa) diff --git a/src/ML-POD/eapod.h b/src/ML-POD/eapod.h index b58114987d..0addbf416f 100644 --- a/src/ML-POD/eapod.h +++ b/src/ML-POD/eapod.h @@ -86,7 +86,7 @@ public: double rin; double rcut; int true4BodyDesc; - + int nelements; // number of elements int pbc[3]; @@ -110,8 +110,8 @@ public: int nClusters; // number of environment clusters int nComponents; // number of principal components //int nNeighbors; // numbe of neighbors - int Mdesc; // number of base descriptors - + int Mdesc; // number of base descriptors + double *Proj; // PCA Projection matrix double *Centroids; // centroids of the clusters double *bd; // base descriptors @@ -125,7 +125,7 @@ public: int Njmax; int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements - int ncoeff; // number of coefficients in the input file + int ncoeff; // number of coefficients in the input file int ns; // number of snapshots for radial basis functions int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors @@ -167,19 +167,19 @@ public: int read_projection_matrix(std::string proj_file); int read_centroids(std::string centroids_file); - int estimate_temp_memory(int Nj); - void free_temp_memory(); + int estimate_temp_memory(int Nj); + void free_temp_memory(); void allocate_temp_memory(int Nj); //void mknewcoeff(); void mknewcoeff(double *c, int nc); - void twobodydesc(double *d2, double *rbf, int *tj, int N); + void twobodydesc(double *d2, double *rbf, int *tj, int N); void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, double *rbfy, double *rbfz, int *tj, int N); void twobody_forces(double *fij, double *cb2, double *rbfx, double *rbfy, double *rbfz, int *tj, int Nj); - + void threebodydesc(double *d3, double *sumU); void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, int *atomtype, int N); @@ -189,7 +189,7 @@ public: void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, int *atomtype, int N); void fourbody_forcecoeff(double *fb4, double *cb4, double *sumU); - + void allbody_forces(double *fij, double *forcecoeff, double *rbf, double *rbfx, double *rbfy, double *rbfz, double *abf, double *abfx, double *abfy, double *abfz, int *tj, int Nj); void allbody_forces(double *fij, double *forcecoeff, double *Ux, double *Uy, double *Uz, int *tj, int Nj); @@ -204,7 +204,7 @@ public: int *ti, int *tj, int Nj); double peratombase_coefficients(double *cb, double *bd, int *ti); double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti); - + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors); void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, @@ -212,7 +212,7 @@ public: void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom); - + double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); double peratomenergyforce2(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); @@ -226,8 +226,8 @@ public: void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int n12, int N); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + int *ind1, int *ind2, int n12, int N); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, int *ind2, int n12); }; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ca1b27e260..930843dc51 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -64,9 +64,9 @@ void FitPOD::command(int narg, char **arg) cent_file = std::string(arg[4]); // centroid input file else cent_file = ""; - - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); - + + fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + desc.nCoeffAll = fastpodptr->nCoeffAll; desc.nClusters = fastpodptr->nClusters; read_data_files(data_file, fastpodptr->species); @@ -76,11 +76,11 @@ void FitPOD::command(int narg, char **arg) if (desc.nClusters > 1) estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); allocate_memory_neighborstruct(); estimate_memory_fastpod(traindata); - estimate_memory_fastpod(testdata); + estimate_memory_fastpod(testdata); allocate_memory_descriptorstruct(fastpodptr->nCoeffAll); if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); - + if (compute_descriptors==0) { if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { @@ -631,7 +631,7 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) // Group weights have same size as energy. memory->create(data.we, n, "fitpod:we"); memory->create(data.wf, n, "fitpod:wf"); - + n = data.num_atom_sum; memory->create(data.position, 3*n, "fitpod:position"); memory->create(data.force, 3*n, "fitpod:force"); @@ -811,7 +811,7 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) // Group weights have same size as energy. memory->create(newdata.we, n, "fitpod:we"); memory->create(newdata.wf, n, "fitpod:wf"); - + n = newdata.num_atom_sum; memory->create(newdata.position, 3*n, "fitpod:newdata_position"); memory->create(newdata.force, 3*n, "fitpod:newdata_force"); @@ -942,7 +942,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorme == 0) utils::logmesg(lmp, "**************** Begin of Environment Configuration Set ****************\n"); - get_data(envdata, species); + get_data(envdata, species); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Environment Configuration Set ****************\n"); compute_descriptors = tmp; @@ -993,7 +993,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorcreate(desc.bd, nb.natom_max*fastpodptr->Mdesc, "fitpod:desc_ld"); memory->create(desc.pd, nb.natom_max*fastpodptr->nClusters, "fitpod:desc_ld"); memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); @@ -1280,21 +1280,21 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - - //printf("number of configurations = %d\n", (int) data.num_atom.size()); + + //printf("number of configurations = %d\n", (int) data.num_atom.size()); int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; - int nelements = fastpodptr->nelements; + int nelements = fastpodptr->nelements; memory->create(fastpodptr->Centroids, nClusters*nComponents*nelements, "fitpod:centroids"); memory->create(fastpodptr->Proj, Mdesc*nComponents*nelements, "fitpod:P"); int nAtoms = 0; - int nTotalAtoms = 0; + int nTotalAtoms = 0; for (int ci=0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; - nTotalAtoms += data.num_atom[ci]; + if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; + nTotalAtoms += data.num_atom[ci]; } double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); @@ -1314,19 +1314,19 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) char chu = 'U'; double alpha = 1.0, beta = 0.0; - for (int elem=0; elem < nelements; elem++) { + for (int elem=0; elem < nelements; elem++) { nElemAtoms[elem] = 0; // number of atoms for this element } for (int ci=0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % comm->nprocs) == comm->me) { + if ((ci % comm->nprocs) == comm->me) { int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nme, nElemAtoms[0], nElemAtoms[1]); // printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); // printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); - + MPI_Barrier(MPI_COMM_WORLD); // loop over each configuration in the data set @@ -1352,45 +1352,45 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) base_descriptors_fastpod(data, ci); // basedescmatrix is a Mdesc x nAtoms matrix - int natom = data.num_atom[ci]; + int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; for (int n=0; nme, nElemAtomsCount[0], nElemAtomsCount[1]); // MPI_Barrier(MPI_COMM_WORLD); -// -// for (int elem=0; elem < nelements; elem++) { // loop over each element +// +// for (int elem=0; elem < nelements; elem++) { // loop over each element // nAtoms = nElemAtoms[elem]; // nTotalAtoms = nAtoms; -// +// // MPI_Barrier(MPI_COMM_WORLD); // MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); -// +// // double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; // DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); -// +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); +// // if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); // } -// +// // MPI_Barrier(MPI_COMM_WORLD); // error->all(FLERR, "stop for debugging"); - + int save = 0; - for (int elem=0; elem < nelements; elem++) { // loop over each element + for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; nTotalAtoms = nAtoms; MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); @@ -1400,11 +1400,11 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix - DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); - MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); - + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); + //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); - + if ((comm->me == 0) && (save==1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); @@ -1427,15 +1427,15 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) // Calculate principal compoment analysis matrix pca = P*descmatrix. pca is a nComponents x nAtoms matrix DGEMM(&chn, &chn, &nComponents, &nAtoms, &Mdesc, &alpha, Proj, &nComponents, descmatrix, &Mdesc, &beta, pca, &nComponents); - // initialize centroids - for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = 0.0; - for (int i=0; i < nAtoms; i++) { + // initialize centroids + for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = 0.0; + for (int i=0; i < nAtoms; i++) { int m = (i*nClusters)/nAtoms; for (int j=0; j < nComponents; j++) centroids[j + nComponents*m] += pca[j + nComponents*i]; } - - MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); + + MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; //for (int i = 0; i < desc.nClusters * nComponents; i++) printf("centroids[%d] = %f\n", i, centroids[i]); @@ -1449,21 +1449,21 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); } - savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); - + //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + MPI_Barrier(MPI_COMM_WORLD); } if (comm->me == 0) { savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - + free(basedescmatrix); free(pca); free(A); @@ -1827,9 +1827,9 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c - essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 - fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| + emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c + essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| fssr += ssrarray[ci]; nforceall += nforce; ci += 1; @@ -1844,15 +1844,15 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) errors[3 + 4*q] = sqrt(fssr/nforceall); nf += nforceall; - errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c - errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 errors[2] += fmae; errors[3] += fssr; } if (nc == 0) nc = 1; if (nf == 0) nf = 1; - errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c + errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c errors[1] = sqrt(errors[1]/nc); // sqrt { (1/Nc) * sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 } errors[2] = errors[2]/nf; errors[3] = sqrt(errors[3]/nf); @@ -2210,13 +2210,13 @@ void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim) { - if (comm->me == 0) { + if (comm->me == 0) { int precision = 15; - FILE *fp = fopen(filename.c_str(), "w"); + FILE *fp = fopen(filename.c_str(), "w"); if (dim==1) { fmt::print(fp, text, n); for (int i = 0; i < n; i++) - fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + fmt::print(fp, "{:<10.{}f} \n", A[i], precision); } else if (dim==2) { fmt::print(fp, text, n); diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index c6a2e167c5..8f6ac11177 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -124,14 +124,14 @@ private: double *gdd=nullptr; // derivatives of global descriptors and peratom descriptors double *A=nullptr; // least-square matrix for all descriptors double *b=nullptr; // least-square vector for all descriptors - double *c=nullptr; // coefficents of descriptors - int szd = 0; + double *c=nullptr; // coefficents of descriptors + int szd = 0; int nCoeffAll = 0; // number of global descriptors - int nClusters = 0; // number of environment clusters + int nClusters = 0; // number of environment clusters }; int save_descriptors = 0; - int compute_descriptors = 0; + int compute_descriptors = 0; datastruct traindata; datastruct testdata; datastruct envdata; @@ -162,7 +162,7 @@ private: void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom); void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); - double squareDistance(const double *a, const double *b, int DIMENSIONS); + double squareDistance(const double *a, const double *b, int DIMENSIONS); void assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); @@ -196,7 +196,7 @@ private: void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); void allocate_memory_neighborstruct(); void allocate_memory_descriptorstruct(int nd); - void estimate_memory_fastpod(const datastruct &data); + void estimate_memory_fastpod(const datastruct &data); void local_descriptors_fastpod(const datastruct &data, int ci); void base_descriptors_fastpod(const datastruct &data, int ci); void least_squares_matrix(const datastruct &data, int ci); @@ -204,7 +204,7 @@ private: void descriptors_calculation(const datastruct &data); void environment_cluster_calculation(const datastruct &data); void print_analysis(const datastruct &data, double *outarray, double *errors); - void error_analysis(const datastruct &data, double *coeff); + void error_analysis(const datastruct &data, double *coeff); double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); void energyforce_calculation(const datastruct &data, double *coeff); }; diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 66f720273b..9b79e82416 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -54,7 +54,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) ni = 0; nimax = 0; nij = 0; - nijmax = 0; + nijmax = 0; atomBlockSize = 10; nAtomBlocks = 0; @@ -81,7 +81,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) forcecoeff = nullptr; Centroids = nullptr; Proj = nullptr; - bd = nullptr; + bd = nullptr; cb = nullptr; bdd = nullptr; pd = nullptr; @@ -98,7 +98,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) ind34r = nullptr; ind44l = nullptr; ind44r = nullptr; - elemindex = nullptr; + elemindex = nullptr; } /* ---------------------------------------------------------------------- */ @@ -148,7 +148,7 @@ PairPOD::~PairPOD() memory->destroy(elemindex); delete fastpodptr; - + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -181,8 +181,8 @@ void PairPOD::compute(int eflag, int vflag) double rcutsq = rcut*rcut; double evdwl = 0.0; - int blockMode = 0; - if (blockMode==0) { + int blockMode = 0; + if (blockMode==0) { for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -194,17 +194,17 @@ void PairPOD::compute(int eflag, int vflag) fastpodptr->allocate_temp_memory(nijmax); } - double *rij1 = &fastpodptr->tmpmem[0]; - double *fij1 = &fastpodptr->tmpmem[3*nijmax]; - double *tmp = &fastpodptr->tmpmem[6*nijmax]; - int *ai1 = &fastpodptr->tmpint[0]; - int *aj1 = &fastpodptr->tmpint[nijmax]; + double *rij1 = &fastpodptr->tmpmem[0]; + double *fij1 = &fastpodptr->tmpmem[3*nijmax]; + double *tmp = &fastpodptr->tmpmem[6*nijmax]; + int *ai1 = &fastpodptr->tmpint[0]; + int *aj1 = &fastpodptr->tmpint[nijmax]; int *ti1 = &fastpodptr->tmpint[2*nijmax]; - int *tj1 = &fastpodptr->tmpint[3*nijmax]; + int *tj1 = &fastpodptr->tmpint[3*nijmax]; lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); - + evdwl = fastpodptr->peratomenergyforce2(fij1, rij1, tmp, ti1, tj1, nij); - + // tally atomic energy to global energy ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); @@ -219,34 +219,34 @@ void PairPOD::compute(int eflag, int vflag) fij1[0 + 3*jj],fij1[1 + 3*jj],fij1[2 + 3*jj], -rij1[0 + 3*jj], -rij1[1 + 3*jj], -rij1[2 + 3*jj]); } - } - } + } + } } else if (blockMode == 1) { // determine the number of atom blocks and divide atoms into blocks nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); - if (nAtomBlocks > 100) nAtomBlocks = 100; + if (nAtomBlocks > 100) nAtomBlocks = 100; divideInterval(atomBlocks, inum, nAtomBlocks); int nmax = 0; - for (int block =0; blocknClusters > 1) { - if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); + if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); } - + copy_data_from_pod_class(); rcut = fastpodptr->rcut; - + memory->destroy(fastpodptr->tmpmem); memory->destroy(fastpodptr->tmpint); @@ -361,7 +361,7 @@ double PairPOD::memory_usage() return bytes; } -void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, +void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, double rcutsq, int gi) { @@ -389,12 +389,12 @@ void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int } void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) -{ +{ for (int i=0; i 1e-20) n++; + if (rsq < rcutsq && rsq > 1e-20) n++; } numij[1+i] = n; - } + } } int PairPOD::numberOfNeighbors() { int n = 0; for (int i=1; i<=ni; i++) { - n += numij[i]; - numij[i] += numij[i-1]; + n += numij[i]; + numij[i] += numij[i-1]; } return n; } void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) -{ +{ for (int i=0; inelements; // number of elements + nelements = fastpodptr->nelements; // number of elements onebody = fastpodptr->onebody; // one-body descriptors besseldegree = fastpodptr->besseldegree; // degree of Bessel functions inversedegree = fastpodptr->inversedegree; // degree of inverse functions @@ -560,13 +560,13 @@ void PairPOD::copy_data_from_pod_class() nrbf4 = fastpodptr->nrbf4; nrbfmax = fastpodptr->nrbfmax; // number of radial basis functions nabf3 = fastpodptr->nabf3; // number of three-body angular basis functions - nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions + nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions K3 = fastpodptr->K3; // number of three-body monomials K4 = fastpodptr->K4; // number of four-body monomials Q4 = fastpodptr->Q4; // number of four-body monomial coefficients nClusters = fastpodptr->nClusters; // number of environment clusters nComponents = fastpodptr->nComponents; // number of principal components - Mdesc = fastpodptr->Mdesc; // number of base descriptors + Mdesc = fastpodptr->Mdesc; // number of base descriptors rin = fastpodptr->rin; rcut = fastpodptr->rcut; @@ -574,13 +574,13 @@ void PairPOD::copy_data_from_pod_class() besselparams[0] = fastpodptr->besselparams[0]; besselparams[1] = fastpodptr->besselparams[1]; besselparams[2] = fastpodptr->besselparams[2]; - + memory->create(abftm, 4*K3, "abftm"); memory->create(elemindex, nelements*nelements, "elemindex"); for (int i=0; ielemindex[i]; memory->create(Phi, ns * ns, "pair_pod:Phi"); - for (int i=0; iPhi[i]; memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); @@ -596,7 +596,7 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; iCentroids[i]; } - + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors @@ -608,8 +608,8 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; ipq3[i]; for (int i=0; ipa4[i]; for (int i=0; ipb4[i]; - for (int i=0; ipc4[i]; - + for (int i=0; ipc4[i]; + memory->create(ind33l, nl33, "pair_pod:ind33l"); memory->create(ind33r, nl33, "pair_pod:ind33r"); memory->create(ind34l, nl34, "pair_pod:ind34l"); @@ -621,7 +621,7 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; iind34l[i]; for (int i=0; iind34r[i]; for (int i=0; iind44l[i]; - for (int i=0; iind44r[i]; + for (int i=0; iind44r[i]; } void PairPOD::grow_atoms(int Ni) @@ -639,13 +639,13 @@ void PairPOD::grow_atoms(int Ni) memory->create(ei, nimax, "pair_pod:ei"); memory->create(typeai, nimax, "pair_pod:typeai"); memory->create(numij, nimax+1, "pair_pod:typeai"); - int n = nimax * nelements * K3 * nrbfmax; + int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); memory->create(forcecoeff, n , "pair_pod:forcecoeff"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); - if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); - + if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + for (int i=0; i<=nimax; i++) numij[i] = 0; } } @@ -667,12 +667,12 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abf); memory->destroy(abfx); memory->destroy(abfy); - memory->destroy(abfz); + memory->destroy(abfz); // memory->destroy(bdd); -// memory->destroy(pdd); +// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); - memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); + memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); memory->create(idxi, nijmax, "pair_pod:idxi"); memory->create(ai, nijmax, "pair_pod:ai"); memory->create(aj, nijmax, "pair_pod:aj"); @@ -686,13 +686,13 @@ void PairPOD::grow_pairs(int Nij) memory->create(abf, nijmax * kmax, "pair_pod:abf"); memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); - memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); + memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); // memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); -// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); +// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } -void PairPOD::divideInterval(int *intervals, int N, int M) +void PairPOD::divideInterval(int *intervals, int N, int M) { int intervalSize = N / M; // Basic size of each interval int remainder = N % M; // Remainder to distribute @@ -702,10 +702,10 @@ void PairPOD::divideInterval(int *intervals, int N, int M) if (remainder > 0) { remainder--; } - } + } } -int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) +int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) { if (intervalSize <= 0) { printf("Interval size must be a positive integer.\n"); @@ -805,12 +805,12 @@ void PairPOD::radialbasis(double *rbft, double *rbftx, double *rbfty, double *rb rbfty[idxni] = drbftdr*dr2; rbftz[idxni] = drbftdr*dr3; } - + // Calculate fcut/dij and dfcut/dij f1 = fcut/dij; for (int i=0; i0) && (Nij>0)) { @@ -1805,9 +1805,9 @@ void PairPOD::blockatom_base_descriptors(double *bd1, int Ni, int Nij) if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); } - + if ((nl4 > 0) && (Nij>2)) { - if (K4 < K3) { + if (K4 < K3) { fourbodydesc(d4, Ni); } @@ -1834,8 +1834,8 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - double *dd2 = &bdd1[0]; // 3*Nj*nl2 - double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 + double *dd2 = &bdd1[0]; // 3*Nj*nl2 + double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 @@ -1858,11 +1858,11 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); } - + if ((nl4 > 0) && (Nij>2)) { - if (K4 < K3) { + if (K4 < K3) { fourbodydesc(d4, Ni); - fourbodydescderiv(dd4, Ni, Nij); + fourbodydescderiv(dd4, Ni, Nij); } if ((nl34>0) && (Nij>4)) { @@ -1879,62 +1879,62 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N } void PairPOD::blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni) -{ - double *cefs = &coefficients[0]; - int *tyai = &typeai[0]; - +{ + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + int nDes = Mdesc; int nCoeff = nCoeffPerElement; - + for (int n=0; n 1) { + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { blockatom_environment_descriptors(ei, cb, bd, Ni); } else { blockatom_base_coefficients(ei, cb, bd, Ni); - } + } } void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) { - + int nld = nl2 + nl3 + nl4; for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; - + // double *d3 = &bd[Ni*nl2]; // nl3 -// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *dd2 = &bdd[0]; // 3*Nj*nl2 - double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 +// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *dd2 = &bdd[0]; // 3*Nj*nl2 + double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 // double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 // double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 // double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); - + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if (nl33>0) crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); - + if (nl34>0) crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - - if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - -// for (int n=0; n<3*Nij; n++) fij[n] = 0; + + if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + +// for (int n=0; n<3*Nij; n++) fij[n] = 0; // twobody_forces(fij, cb2, Ni, Nij); // threebody_forces(fij, cb3, Ni, Nij); // fourbody_forces(fij, cb4, Ni, Nij); - - -// if ((nl33>0) && (Nij>3)) { + + +// if ((nl33>0) && (Nij>3)) { // crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); // } -// +// // if ((nl34>0) && (Nij>4)) { // crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); // } -// +// // if ((nl44>0) && (Nij>5)) { // crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); -// } - +// } + int N3 = 3*Nij; for (int n=0; n 1) { + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { blockatom_environment_descriptors(ei, cb, bd, Ni); } else { blockatom_base_coefficients(ei, cb, bd, Ni); - } - + } + double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); } if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } - - for (int n=0; n<3*Nij; n++) fij[n] = 0; - if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); - + //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); + // Initialize forcecoeff to zero std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, Ni); if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, Ni); - if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); + if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); } void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) -{ +{ blockatom_energyforce(ei, fij, Ni, Nij); - - //blockatom_energies(ei, Ni, Nij); - //blockatom_forces(fij, Ni, Nij); - + + //blockatom_energies(ei, Ni, Nij); + //blockatom_forces(fij, Ni, Nij); + // // calculate base descriptors and their derivatives with respect to atom coordinates -// blockatombase_descriptors(bd, bdd, Ni, Nij); -// -// if (nClusters > 1) { +// blockatombase_descriptors(bd, bdd, Ni, Nij); +// +// if (nClusters > 1) { // //double *cb = &sumU[0]; // blockatom_environment_descriptors(ei, cb, bd, Ni); -// +// // int N3 = 3*Nij; // for (int n=0; n ns) ? K3 : ns; savematrix2binfile("podabf.bin", abf, kmax, nij); savematrix2binfile("podabfx.bin", abfx, kmax, nij); savematrix2binfile("podabfy.bin", abfy, kmax, nij); - savematrix2binfile("podabfz.bin", abfz, kmax, nij); - savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); - savematrix2binfile("podbd.bin", bd, ni, Mdesc); - savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podabfz.bin", abfz, kmax, nij); + savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podbd.bin", bd, ni, Mdesc); + savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podrij.bin", rij, 3, nij); savematrix2binfile("podfij.bin", fij, 3, nij); - savematrix2binfile("podei.bin", ei, ni, 1); + savematrix2binfile("podei.bin", ei, ni, 1); error->all(FLERR, "Save data and stop the run for debugging"); } diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 9859d7e77c..00a0f32564 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -41,13 +41,13 @@ public: void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, double rcutsq, int i1, int i2); - void tallyenergy(double *ei, int istart, int Ni); - void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); + void tallyenergy(double *ei, int istart, int Ni); + void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); void tallyforce(double **force, double *fij, int *ai, int *aj, int N); void divideInterval(int *intervals, int N, int M); - int calculateNumberOfIntervals(int N, int intervalSize); + int calculateNumberOfIntervals(int N, int intervalSize); int numberOfNeighbors(); - + void copy_data_from_pod_class(); void radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij); void orthogonalradialbasis(int Nij); @@ -65,32 +65,32 @@ public: void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); - void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); + void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, - double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12, int Ni); void blockatom_base_descriptors(double *bd1, int Ni, int Nij); void blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni); void blockatom_environment_descriptors(double *ei, double *cb, double *B, int Ni); void blockatom_energyforce(double *ei, double *fij, int Ni, int Nij); void blockatom_energies(double *ei, int Ni, int Nij); - void blockatom_forces(double *fij, int Ni, int Nij); - + void blockatom_forces(double *fij, int Ni, int Nij); + void twobody_forces(double *fij, double *cb2, int Ni, int Nij); void threebody_forces(double *fij, double *cb3, int Ni, int Nij); void fourbody_forces(double *fij, double *cb4, int Ni, int Nij); - + void threebody_forcecoeff(double *fb3, double *cb3, int Ni); void fourbody_forcecoeff(double *fb4, double *cb4, int Ni); void allbody_forces(double *fij, double *forcecoeff, int Nij); - + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); - void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); - void savedatafordebugging(); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + void savedatafordebugging(); protected: - class EAPOD *fastpodptr; + class EAPOD *fastpodptr; virtual void allocate(); void grow_atoms(int Ni); void grow_pairs(int Nij); @@ -98,13 +98,13 @@ protected: int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks - + int ni; // total number of atoms i int nij; // total number of pairs (i,j) int nimax; // maximum number of atoms i int nijmax; // maximum number of pairs (i,j) - int nelements; // number of elements + int nelements; // number of elements int onebody; // one-body descriptors int besseldegree; // degree of Bessel functions int inversedegree; // degree of inverse functions @@ -113,57 +113,57 @@ protected: int ns; // number of snapshots for radial basis functions int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions + int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials - + // environmental variables int nClusters; // number of environment clusters int nComponents; // number of principal components - int Mdesc; // number of base descriptors + int Mdesc; // number of base descriptors double rin; // inner cut-off radius double rcut; // outer cut-off radius double rmax; // rcut - rin - + double *rij; // (xj - xi) for all pairs (I, J) double *fij; // force for all pairs (I, J) double *ei; // energy for each atom I int *typeai; // types of atoms I only - int *numij; // number of pairs (I, J) for each atom I + int *numij; // number of pairs (I, J) for each atom I int *idxi; // storing linear indices of atom I for all pairs (I, J) int *ai; // IDs of atoms I for all pairs (I, J) int *aj; // IDs of atoms J for all pairs (I, J) int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) double besselparams[3]; double *Phi ; // eigenvectors matrix ns x ns - double *rbf; // radial basis functions nij x nrbfmax - double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax - double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax double *abf; // angular basis functions nij x K3 double *abfx; // x-derivatives of angular basis functions nij x K3 - double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 double *abfz; // z-derivatives of angular basis functions nij x K3 double *abftm ; // angular basis functions 4 x K3 double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements double *Proj; // PCA Projection matrix - double *Centroids; // centroids of the clusters + double *Centroids; // centroids of the clusters double *bd; // base descriptors ni x Mdesc double *cb; // force coefficients for base descriptors ni x Mdesc double *pd; // environment probability descriptors ni x nClusters - double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *bdd; // base descriptors derivatives 3 x nij x Mdesc double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters double *coefficients; // coefficients nCoeffPerElement x nelements int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions - int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions int *ind33l, *ind33r; // nl33 int *ind34l, *ind34r; // nl34 int *ind44l, *ind44r; // nl44 int *elemindex; - + bool peratom_warn; // print warning about missing per-atom energies or stresses }; From 44ef81e900f7124e18987efc6e633c6ef3b70e5f Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 09:39:36 -0400 Subject: [PATCH 11/38] documentation and examples --- doc/src/Commands_compute.rst | 4 + doc/src/compute.rst | 4 + doc/src/compute_pod_atom.rst | 127 + doc/src/fitpod_command.rst | 693 +- doc/src/pair_pod.rst | 105 +- examples/PACKAGES/pod/InP/InP_centroids.pod | 9 + .../PACKAGES/pod/InP/InP_coefficients.pod | 607 + .../Ta_data.pod => InP/InP_data.pod} | 11 +- examples/PACKAGES/pod/InP/InP_fit.pod | 1 + .../in.pod => InP/InP_mdrun.pod} | 19 +- examples/PACKAGES/pod/InP/InP_param.pod | 48 + .../pod/InP/InP_projection_matrix.pod | 605 + .../pod/InP/InP_training_analysis.pod | 1932 ++ .../PACKAGES/pod/InP/InP_training_errors.pod | 27 + examples/PACKAGES/pod/InP/README.md | 16 + examples/PACKAGES/pod/InP/XYZ/Bulk.xyz | 10 + examples/PACKAGES/pod/InP/XYZ/EOS.xyz | 2616 ++ examples/PACKAGES/pod/InP/XYZ/Shear.xyz | 3460 +++ examples/PACKAGES/pod/InP/XYZ/Strain.xyz | 1630 ++ examples/PACKAGES/pod/InP/XYZ/aIn.xyz | 11772 ++++++++ examples/PACKAGES/pod/InP/XYZ/aP.xyz | 4578 ++++ examples/PACKAGES/pod/InP/XYZ/aa.xyz | 4360 +++ examples/PACKAGES/pod/InP/XYZ/iIn.xyz | 8979 ++++++ examples/PACKAGES/pod/InP/XYZ/iP.xyz | 21900 +++++++++++++++ examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz | 7986 ++++++ examples/PACKAGES/pod/InP/XYZ/s_aP.xyz | 4752 ++++ examples/PACKAGES/pod/InP/XYZ/s_aa.xyz | 1188 + examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz | 9648 +++++++ examples/PACKAGES/pod/InP/XYZ/s_iP.xyz | 22579 ++++++++++++++++ examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz | 1105 + examples/PACKAGES/pod/InP/XYZ/s_vP.xyz | 5005 ++++ examples/PACKAGES/pod/InP/XYZ/s_vv.xyz | 4160 +++ examples/PACKAGES/pod/InP/XYZ/vP.xyz | 2170 ++ examples/PACKAGES/pod/InP/XYZ/vv.xyz | 4104 +++ examples/PACKAGES/pod/README.md | 27 +- examples/PACKAGES/pod/Ta/README.md | 4 +- examples/PACKAGES/pod/Ta/Ta_centroids.pod | 5 + examples/PACKAGES/pod/Ta/Ta_coeff.pod | 1 - examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 157 +- examples/PACKAGES/pod/Ta/Ta_compute.pod | 41 + examples/PACKAGES/pod/Ta/Ta_data.pod | 6 +- examples/PACKAGES/pod/Ta/Ta_fit.pod | 1 + .../PACKAGES/pod/Ta/{in.pod => Ta_mdrun.pod} | 10 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 36 +- .../PACKAGES/pod/Ta/Ta_projection_matrix.pod | 123 + .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 750 +- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/in.fitpod | 5 - .../PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 | 114 - .../PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 | 114 - examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 | 142 - examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 | 142 - examples/PACKAGES/pod/Ta/pod.gdd.dat | 3 + examples/PACKAGES/pod/Ta/pod.ldd.dat | 3 + .../pod/Ta_Quadratic/Ta_coefficients.pod | 183 - .../PACKAGES/pod/Ta_Quadratic/Ta_param.pod | 33 - .../pod/Ta_Quadratic/Ta_training_analysis.pod | 387 - .../pod/Ta_Quadratic/Ta_training_errors.pod | 20 - examples/PACKAGES/pod/Ta_Quadratic/in.fitpod | 5 - .../pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 | 114 - .../pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 | 114 - .../pod/Ta_Quadratic/log.4Jan23.pod.g++.1 | 142 - .../pod/Ta_Quadratic/log.4Jan23.pod.g++.4 | 142 - src/ML-POD/eapod.cpp | 6 +- src/ML-POD/fitpod_command.cpp | 5 +- 65 files changed, 126404 insertions(+), 2667 deletions(-) create mode 100644 doc/src/compute_pod_atom.rst create mode 100644 examples/PACKAGES/pod/InP/InP_centroids.pod create mode 100644 examples/PACKAGES/pod/InP/InP_coefficients.pod rename examples/PACKAGES/pod/{Ta_Quadratic/Ta_data.pod => InP/InP_data.pod} (58%) create mode 100644 examples/PACKAGES/pod/InP/InP_fit.pod rename examples/PACKAGES/pod/{Ta_Quadratic/in.pod => InP/InP_mdrun.pod} (60%) create mode 100644 examples/PACKAGES/pod/InP/InP_param.pod create mode 100644 examples/PACKAGES/pod/InP/InP_projection_matrix.pod create mode 100644 examples/PACKAGES/pod/InP/InP_training_analysis.pod create mode 100644 examples/PACKAGES/pod/InP/InP_training_errors.pod create mode 100644 examples/PACKAGES/pod/InP/README.md create mode 100644 examples/PACKAGES/pod/InP/XYZ/Bulk.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/EOS.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/Shear.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/Strain.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aa.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/iIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/iP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aa.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vv.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/vP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/vv.xyz create mode 100644 examples/PACKAGES/pod/Ta/Ta_centroids.pod delete mode 120000 examples/PACKAGES/pod/Ta/Ta_coeff.pod create mode 100644 examples/PACKAGES/pod/Ta/Ta_compute.pod create mode 100644 examples/PACKAGES/pod/Ta/Ta_fit.pod rename examples/PACKAGES/pod/Ta/{in.pod => Ta_mdrun.pod} (74%) create mode 100644 examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod delete mode 100644 examples/PACKAGES/pod/Ta/in.fitpod delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 create mode 100644 examples/PACKAGES/pod/Ta/pod.gdd.dat create mode 100644 examples/PACKAGES/pod/Ta/pod.ldd.dat delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/in.fitpod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0352ad5374..a291bea9cc 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -108,6 +108,10 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pe/mol/tally ` * :doc:`pe/tally ` * :doc:`plasticity/atom ` + * :doc:`pod/atom ` + * :doc:`podd/atom ` + * :doc:`pod/ldd ` + * :doc:`pod/gdd ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7b620deed7..95f5a500e2 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -272,6 +272,10 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pe/mol/tally ` - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism * :doc:`pe/tally ` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom +* :doc:`pod/atom ` - POD descriptors for each atom +* :doc:`podd/atom ` - derivative of POD descriptors for each atom +* :doc:`pod/ldd ` - local POD descriptors and their derivatives +* :doc:`pod/gdd ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst new file mode 100644 index 0000000000..25570f194b --- /dev/null +++ b/doc/src/compute_pod_atom.rst @@ -0,0 +1,127 @@ +.. index:: compute pod/atom +.. index:: compute podd/atom +.. index:: compute pod/ldd +.. index:: compute pod/gdd + +compute pod/atom command +======================== + +compute podd/atom command +========================= + +compute pod/ldd command +======================= + +compute pod/gdd command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID pod/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID podd/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/ldd param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/gdd param.pod projection_matrix.pod centroids.pod + +* ID, group-ID are documented in :doc:`compute ` command +* pod/atom = style name of this compute command +* param.pod = the parameter file specifies parameters of the POD descriptors +* projection_matrix.pod = the projection matrix file +* centroids.pod = the centroid file + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute d all pod/atom Ta_param.pod + compute dd all podd/atom Ta_param.pod + compute ldd all pod/ldd Ta_param.pod + compute gdd all podd/gdd Ta_param.pod + compute d all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute gdd all podd/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + +Description +""""""""""" + +Define a computation that calculates a set of quantities related to the +POD descriptors of the atoms in a group. These computes are used +primarily for calculating the dependence of energy and force components +on the linear coefficients in the :doc:`pod pair_style +`, which is useful when training a POD potential to match +target data. POD descriptors of an atom are characterized by the +radial and angular distribution of neighbor atoms. The detailed +mathematical definition is given in the papers by :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. + +Compute *pod/atom* calculates the per-atom POD descriptors. + +Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. + +Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. + +Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. + +Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. + +---------- + +Output info +""""""""""" + +Compute *pod/atom* produces an 2D array of size :math:`N \times M`, where :math:`N` is the number of atoms +and :math:`M` is the number of descriptors. Each column corresponds to a particular POD descriptor. + +Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column +corresponds to a particular derivative of a POD descriptor. + +Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. +The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives +of the per-atom descriptors with respect to atom positions. + +Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. +The first row contains the global descriptors, and the last 3N rows contain the derivatives +of the global descriptors with respect to atom positions. + +Restrictions +"""""""""""" + +These computes are part of the ML-POD package. They are only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fitpod `, +:doc:`pair_style pod ` + + +Default +""""""" + +none + +---------- + +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 28afb990ff..b2656743fb 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -8,11 +8,14 @@ Syntax .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential +* Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential +* Ta_projection_matrix.pod (optional) = an input file that specifies a projection matrix for dimensionlity reduction via principal component analysis +* Ta_centroids.pod (optional) = an input file that specifies centroids of clusters computed using k-means algorithm Examples """""""" @@ -20,20 +23,23 @@ Examples .. code-block:: LAMMPS fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Description """"""""""" .. versionadded:: 22Dec2022 Fit a machine-learning interatomic potential (ML-IAP) based on proper -orthogonal descriptors (POD). Two input files are required for this -command. The first input file describes a POD potential parameter -settings, while the second input file specifies the DFT data used for -the fitting procedure. +orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) ` for details. +The fitted POD potential can be used to run MD simulations via :doc:`pair_style pod `. -The table below has one-line descriptions of all the keywords that can -be used in the first input file (i.e. ``Ta_param.pod`` in the example -above): +Two input files are required for this command. The first input file describes a POD potential parameter +settings, while the second input file specifies the DFT data used for +the fitting procedure. All keywords except *species* have default values. If a keyword is not +set in the input file, its default value is used. The table below has one-line descriptions of all the keywords that can +be used in the first input file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 @@ -52,7 +58,7 @@ above): - INT - three integer constants specify boundary conditions * - rin - - 1.0 + - 0.5 - REAL - a real number specifies the inner cut-off radius * - rcut @@ -60,47 +66,74 @@ above): - REAL - a real number specifies the outer cut-off radius * - bessel_polynomial_degree - - 3 + - 4 - INT - the maximum degree of Bessel polynomials * - inverse_polynomial_degree - - 6 + - 8 - INT - the maximum degree of inverse radial basis functions + * - number_of_environment_clusters + - 1 + - INT + - the number of clusters for environment-adaptive potentials + * - number_of_principal_components + - 2 + - INT + - the number of principal components for dimensionality reduction * - onebody - 1 - BOOL - turns on/off one-body potential * - twobody_number_radial_basis_functions - - 6 + - 8 - INT - number of radial basis functions for two-body potential * - threebody_number_radial_basis_functions - - 5 + - 6 - INT - number of radial basis functions for three-body potential - * - threebody_number_angular_basis_functions + * - threebody_angular_degree - 5 - INT - - number of angular basis functions for three-body potential - * - fourbody_snap_twojmax + - angular degree for three-body potential + * - fourbody_number_radial_basis_functions + - 4 + - INT + - number of radial basis functions for four-body potential + * - fourbody_angular_degree + - 3 + - INT + - angular degree for four-body potential + * - fivebody_number_radial_basis_functions - 0 - INT - - band limit for SNAP bispectrum components (0,2,4,6,8... allowed) - * - fourbody_snap_chemflag + - number of radial basis functions for five-body potential + * - fivebody_angular_degree - 0 - - BOOL - - turns on/off the explicit multi-element variant of the SNAP bispectrum components - * - quadratic_pod_potential + - INT + - angular degree for five-body potential + * - sixbody_number_radial_basis_functions - 0 - - BOOL - - turns on/off quadratic POD potential + - INT + - number of radial basis functions for six-body potential + * - sixbody_angular_degree + - 0 + - INT + - angular degree for six-body potential + * - sevenbody_number_radial_basis_functions + - 0 + - INT + - number of radial basis functions for seven-body potential + * - sevenbody_angular_degree + - 0 + - INT + - angular degree for seven-body potential -All keywords except *species* have default values. If a keyword is not -set in the input file, its default value is used. The next table -describes all keywords that can be used in the second input file +Note that both the number of radial basis functions and angular degree must decrease as the body order increases. The next table describes all keywords that can be used in the second input file (i.e. ``Ta_data.pod`` in the example above): + .. list-table:: :header-rows: 1 :widths: auto @@ -125,6 +158,10 @@ describes all keywords that can be used in the second input file - "" - STRING - specifies the path to test data files in double quotes + * - path_to_environment_configuration_set + - "" + - STRING + - specifies the path to environment configuration files in double quotes * - fraction_training_data_set - 1.0 - REAL @@ -133,6 +170,14 @@ describes all keywords that can be used in the second input file - 0 - BOOL - turns on/off randomization of the training set + * - fraction_test_data_set + - 1.0 + - REAL + - a real number (<= 1.0) specifies the fraction of the test set used to validate POD + * - randomize_test_data_set + - 0 + - BOOL + - turns on/off randomization of the test set * - fitting_weight_energy - 100.0 - REAL @@ -161,6 +206,10 @@ describes all keywords that can be used in the second input file - 8 - INT - number of digits after the decimal points for numbers in the coefficient file + * - group_weights + - global + - STRING + - ``table`` uses group weights defined for each group named by filename All keywords except *path_to_training_data_set* have default values. If a keyword is not set in the input file, its default value is used. After @@ -171,15 +220,46 @@ successful training, a number of output files are produced, if enabled: * ``_test_errors.pod`` reports errors for the test data set * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential +* ``_projection_matrix.pod`` contains the projection matrix from the principal component analysis +* ``_centroids.pod`` contains the centroids of the atom clusters After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` -are the two files needed to use the POD potential in LAMMPS. See -:doc:`pair_style pod ` for using the POD potential. Examples +are the two files needed to use the POD potential in LAMMPS. +If the number of environment clusters is greater than 1, then +``_projection_matrix.pod`` and ``_centroids.pod`` are also needed. +See :doc:`pair_style pod ` for using the POD potential. Examples about training and using POD potentials are found in the directory -lammps/examples/PACKAGES/pod. +lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. -Parameterized Potential Energy Surface -"""""""""""""""""""""""""""""""""""""" +Loss Function Group Weights +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The ``group_weights`` keyword in the ``data.pod`` file is responsible for weighting certain groups +of configurations in the loss function. For example: + +.. code-block:: LAMMPS + + group_weights table + Displaced_A15 100.0 1.0 + Displaced_BCC 100.0 1.0 + Displaced_FCC 100.0 1.0 + Elastic_BCC 100.0 1.0 + Elastic_FCC 100.0 1.0 + GSF_110 100.0 1.0 + GSF_112 100.0 1.0 + Liquid 100.0 1.0 + Surface 100.0 1.0 + Volume_A15 100.0 1.0 + Volume_BCC 100.0 1.0 + Volume_FCC 100.0 1.0 + +This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the +``Ta`` example. The groups are named by their respecive filename. If certain groups are left out of +this table, then the globally defined weights from the ``fitting_weight_energy`` and +``fitting_weight_force`` keywords will be used. + +POD Potential +""""""""""""" We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` @@ -187,495 +267,35 @@ position vector and type of an atom *n* in the system, respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, -Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface -(PES) of the system can be expressed as a many-body expansion of the -form +Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the +POD potential is expressed as :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N E_i(\boldsymbol R_i, \boldsymbol Z_i)`, where .. math:: - E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\ - & + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots + E_i(\boldsymbol R_i, \boldsymbol Z_i) \ = \ \sum_{m=1}^M c_m \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i) -where :math:`V^{(1)}` is the one-body potential often used for -representing external field or energy of isolated elements, and the -higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric, -uniquely defined, and zero if two or more indices take identical values. -The superscript on each potential denotes its body order. Each *q*-body -potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which -are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu` -is a collection of all potential parameters :math:`\boldsymbol -\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol -\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of -hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and -outer cut-off radius :math:`r_{\rm cut}`. -Interatomic potentials rely on parameters to learn relationship between -atomic environments and interactions. Since interatomic potentials are -approximations by nature, their parameters need to be set to some -reference values or fitted against data by necessity. Typically, -potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`, -to minimize a certain loss function of the predicted quantities and -data. Since the fitted potential depends on the data set used to fit it, -different data sets will yield different optimal parameters and thus -different fitted potentials. When fitting the same functional form on -*Q* different data sets, we would obtain *Q* different optimized -potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta, -\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many -different sets of optimized parameters for empirical interatomic -potentials. - -Instead of optimizing the potential parameters, inspired by the reduced -basis method :ref:`(Grepl) ` for parameterized partial -differential equations, we view the parameterized PES as a parametric -manifold of potential energies - -.. math:: - - \mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \} - -where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which -:math:`\boldsymbol \mu` resides. The parametric manifold -:math:`\mathcal{M}` contains potential energy surfaces for all values of -:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the -parametric manifold yields a much richer and more transferable atomic -representation than any particular individual PES :math:`E(\boldsymbol -R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`. - -We propose specific forms of the parameterized potentials for one-body, -two-body, and three-body interactions. We apply the Karhunen-Loeve -expansion to snapshots of the parameterized potentials to obtain sets of -orthogonal basis functions. These basis functions are aggregated -according to the chemical elements of atoms, thus leading to -multi-element proper orthogonal descriptors. - -Proper Orthogonal Descriptors -""""""""""""""""""""""""""""" - -Proper orthogonal descriptors are finger prints characterizing the -radial and angular distribution of a system of atoms. The detailed -mathematical definition is given in the paper by Nguyen and Rohskopf -:ref:`(Nguyen) `. - -The descriptors for the one-body interaction are used to capture energy -of isolated elements and defined as follows - -.. math:: - - D_{ip}^{(1)} = \left\{ - \begin{array}{ll} - 1, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body -descriptors per atom is equal to the number of elements. The one-body -descriptors are independent of atom positions, but dependent on atom -types. The one-body descriptors are active only when the keyword -*onebody* is set to 1. - -We adopt the usual assumption that the direct interaction between two -atoms vanishes smoothly when their distance is greater than the outer -cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two -atoms can not get closer than the inner cutoff distance :math:`r_{\rm -in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in}, -r_{\rm cut})`, we introduce the following parameterized radial functions - -.. math:: - - \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} , - -where the scaled distance function :math:`x` is defined below to enrich the two-body manifold - -.. math:: - - x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} . - -We introduce the following function as a convex combination of the two functions - -.. math:: - - \psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) . - -We see that :math:`\psi` is a function of distance :math:`r`, cut-off -distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters -:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow -the function :math:`\psi` to characterize a diverse spectrum of two-body -interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm -cut})`. - -Next, we introduce the following parameterized potential - -.. math:: - - W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) - -where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} = -\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and -:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm -c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the -smooth vanishing of the potential and its derivative for :math:`r_{ij} -\ge r_{\rm cut}`: - -.. math:: - - f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right) - -Based on the parameterized potential, we form a set of snapshots as -follows. We assume that we are given :math:`N_{\rm s}` parameter tuples -:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We -introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm -cut})`: - -.. math:: - - \xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} . - -To ensure adequate sampling of the PES for different parameters, we -choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol -\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1 -\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1, -N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where -:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for -:math:`\alpha` and :math:`\gamma`, respectively. We next choose -:math:`N_\beta` different values of :math:`\beta` in the interval -:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and -:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either -0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s} -= N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta, -N_\gamma` can be chosen conservatively large, we find that -:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most -problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to -*bessel_polynomial_degree* and *inverse_polynomial_degree*, -respectively. - -We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal -basis set which is known to be optimal for representation of the -snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body -orthogonal basis functions are computed as follows - -.. math:: - - U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times -N_{\rm s}}` consists of eigenvectors of the eigenvalue problem - -.. math:: - - \boldsymbol C \boldsymbol a = \lambda \boldsymbol a - -with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by - -.. math:: - - C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s} - -Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm -s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge -\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is -pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to -the rapid convergence of the KL expansion, only a small number of -orthogonal basis functions is needed to obtain accurate -approximation. The value of :math:`N_{\rm 2b}` corresponds to -*twobody_number_radial_basis_functions*. - -The two-body proper orthogonal descriptors at each atom *i* are computed -by summing the orthogonal basis functions over the neighbors of atom *i* -and numerating on the atom types as follows - -.. math:: - - D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm -e}`. Here :math:`l(p,q)` is a symmetric index mapping such that - -.. math:: - - l(p,q) = \left\{ - \begin{array}{ll} - q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\ - p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p . - \end{array} - \right. - -The number of two-body descriptors per atom is thus :math:`N_{\rm 2b} -N_{\rm e}(N_{\rm e}+1)/2`. - -It is important to note that the orthogonal basis functions do not -depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the -cost of evaluating the basis functions and their derivatives with -respect to :math:`r_{ij}` is independent of the number of elements -:math:`N_{\rm e}`. Consequently, even though the two-body proper -orthogonal descriptors depend on :math:`\boldsymbol Z`, their -computational complexity is independent of :math:`N_{\rm e}`. - -In order to provide proper orthogonal descriptors for three-body -interactions, we need to introduce a three-body parameterized -potential. In particular, the three-body potential is defined as a -product of radial and angular functions as follows - -.. math:: - - W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\ - \psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\ - \cos (\sigma \theta_{ijk} + \zeta) - -where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the -equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta, -\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an -angular fingerprint of the atomic environment through the bond angles -:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and -:math:`k`. Compared to the two-body potential, the three-body potential -has two extra parameters :math:`(\sigma, \zeta)` associated with the -angular component. - -Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We -assume that we are given :math:`L_{\rm r}` parameter tuples -:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We -introduce the following set of snapshots on :math:`(r_{\min}, -r_{\max})`: - -.. math:: - - \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} . - -We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to -obtain orthogonal basis functions as follows - -.. math:: - - U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists -of eigenvectors of the eigenvalue problem. For the parameterized angular function, -we consider angular basis functions - -.. math:: - - U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a}, - -where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal -basis functions for the parameterized potential are computed as follows - -.. math:: - - U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}), - -for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body -orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and -independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to -*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to -*threebody_number_angular_basis_functions*. - -The three-body proper orthogonal descriptors at each atom *i* -are obtained by summing over the neighbors *j* and *k* of atom *i* as - -.. math:: - - D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`, -where - -.. math:: - - \ell(p,q,s) = \left\{ - \begin{array}{ll} - s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\ - q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q . - \end{array} - \right. - -The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`. -While the number of three-body PODs is cubic function of the number of elements, -the computational complexity of the three-body PODs is independent of the number of elements. - -Four-Body SNAP Descriptors -"""""""""""""""""""""""""" - -In addition to the proper orthogonal descriptors described above, we also employ -the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components -to characterize the local neighborhood of each atom in a very general way. The mathematical definition -of the bispectrum calculation and its derivatives w.r.t. atom positions is described in -:doc:`compute snap `. In SNAP, the -total energy is decomposed into a sum over atom energies. The energy of -atom *i* is expressed as a weighted sum over bispectrum components. - -.. math:: - - E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)} - - -where the SNAP descriptors are related to the bispectrum components by - -.. math:: - - D^{(4)}_{ikp} = \left\{ - \begin{array}{ll} - \displaystyle B_{ik}, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of -bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}` -and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0 -then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -The bispectrum calculation is described in more detail in :doc:`compute sna/atom `. - -Linear Proper Orthogonal Descriptor Potentials -"""""""""""""""""""""""""""""""""""""""""""""" - -The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies -in the following expansion - -.. math:: - - E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta), - -where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors, -respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion -coefficients. In a more compact notation that implies summation over descriptor indices -the atomic energies can be written as - -.. math:: - - E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im} - -where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`, -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and -:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are -the number of two-body, three-body, and four-body descriptors, respectively. - -The potential energy is then obtained by summing local atomic energies :math:`E_i` -for all atoms :math:`i` in the system - -.. math:: - - E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta) - -Because the descriptors are one-body, two-body, and three-body terms, -the resulting POD potential is a three-body PES. We can express the potential -energy as a linear combination of the global descriptors as follows - -.. math:: - - E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m} - -where the global descriptors are given by - -.. math:: - - d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta) - -Hence, we obtain the atomic forces as - -.. math:: - - \boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)} - -where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body -three-body, and four-body global descriptors with respect to atom positions, respectively. -Note that since the first-body global descriptors are constant, their derivatives are zero. - -Quadratic Proper Orthogonal Descriptor Potentials -""""""""""""""""""""""""""""""""""""""""""""""""" - -We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`, -and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`, -with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being -the number of descriptors per atom for the two-body PODs and three-body PODs, -respectively. We employ them to define a new set of atomic descriptors as follows - -.. math:: - - D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right) - -for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. -The new descriptors are four-body because they involve central atom :math:`i` together -with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to - -.. math:: - - N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 . - -The new global descriptors are calculated as - -.. math:: - - d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m, - -for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient -of the new global descriptors with respect to atom positions is calculated as - -.. math:: - - \nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} . - -The quadratic POD potential is defined as a linear combination of the -original and new global descriptors as follows - -.. math:: - - E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} . - -It thus follows that - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} , - -which is simplified to - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)} - -where - -.. math:: - - b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\ - b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} . - -The quadratic POD potential results in the following atomic forces - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} . - -It can be shown that - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} . - -The calculation of the atomic forces for the quadratic POD potential -only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible. -As a result, the quadratic POD potential does not increase the computational complexity. +Here :math:`c_m` are trainable coefficients and :math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` +are per-atom POD descriptors. Summing the per-atom descriptors over :math:`i` yields the +global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = \sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. +It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{m=1}^M c_m d_m(\boldsymbol R, \boldsymbol Z)`. +The per-atom POD descriptors include one, two, three, four, five, six, and seven-body +descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors +also depend on the number of environment clusters speciefied in the first input file. +Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. Training """""""" -POD potentials are trained using the least-squares regression against +POD potential is trained using the least-squares regression against density functional theory (DFT) data. Let :math:`J` be the number of training configurations, with :math:`N_j` being the number of atoms in -the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and +the j-th configuration. The training configurations are extracted from +the extended XYZ files located in a directory (i.e., path_to_training_data_set +in the second input file). Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and forces for :math:`J` configurations. Next, we calculate the global descriptors and their derivatives for all training configurations. Let @@ -694,7 +314,7 @@ found by solving the following least-squares problem .. math:: - {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, + {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, where :math:`w_E` and :math:`w_F` are weights for the energy (*fitting_weight_energy*) and force (*fitting_weight_force*), @@ -704,18 +324,25 @@ E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of :math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` from top to bottom. -The training procedure is the same for both the linear and quadratic POD -potentials. However, since the quadratic POD potential has a -significantly larger number of the global descriptors, it is more -expensive to train the linear POD potential. This is because the -training of the quadratic POD potential still requires us to calculate -and store the quadratic global descriptors and their -gradient. Furthermore, the quadratic POD potential may require more -training data in order to prevent over-fitting. In order to reduce the -computational cost of fitting the quadratic POD potential and avoid -over-fitting, we can use subsets of two-body and three-body PODs for -constructing the new descriptors. +Validation +"""""""""" +POD potential can be validated on a test dataset in a directory specified +by setting path_to_test_data_set in the second input file. It is possible to +validate the POD potential after the training is complete. This is done by +providing the coefficient file as an input to :doc:`fitpod `, +for example, + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + +However, if the number of clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Restrictions """""""""""" @@ -727,7 +354,11 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`pair_style pod ` +:doc:`pair_style pod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -736,10 +367,20 @@ The keyword defaults are also given in the description of the input files. ---------- -.. _Grepl20072: - -**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007). - .. _Nguyen20222: -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index cb4edcb9e9..a853347fd9 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -3,6 +3,8 @@ pair_style pod command ======================== +Accelerator Variants: *pod/kk* + Syntax """""" @@ -16,7 +18,7 @@ Examples .. code-block:: LAMMPS pair_style pod - pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Description """"""""""" @@ -24,12 +26,18 @@ Description .. versionadded:: 22Dec2022 Pair style *pod* defines the proper orthogonal descriptor (POD) -potential :ref:`(Nguyen) `. The mathematical definition of -the POD potential is described from :doc:`fitpod `, which is -used to fit the POD potential to *ab initio* energy and force data. +potential :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. +The :doc:`fitpod ` is used to fit the POD potential. Only a single pair_coeff command is used with the *pod* style which -specifies a POD parameter file followed by a coefficient file. +specifies a POD parameter file followed by a coefficient file, +a projection matrix file, and a centroid file. + +The POD parameter file (``Ta_param.pod``) can contain blank and comment lines +(start with #) anywhere. Each non-blank non-comment line must contain +one keyword/value pair. See :doc:`fitpod ` for the description +of all the keywords that can be assigned in the parameter file. The coefficient file (``Ta_coefficients.pod``) contains coefficients for the POD potential. The top of the coefficient file can contain any number of @@ -42,10 +50,27 @@ This is followed by *ncoeff* coefficients, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The POD parameter file (``Ta_param.pod``) can contain blank and comment lines -(start with #) anywhere. Each non-blank non-comment line must contain -one keyword/value pair. See :doc:`fitpod ` for the description -of all the keywords that can be assigned in the parameter file. +The projection matrix file (``Ta_projection_matrix.pod``) contains a matrix of the +principal component analysis. This matrix is used to project the per-atom descriptors +onto a low-dimensional descriptor space. The top of the projection matrix file can +contain any number of blank and comment lines (start with #), but follows a strict format +after that. The first non-blank non-comment line must contain: + +* projection_matrix: *nentry* + +This is followed by *nentry* entries, one per line. The projection matrix +file is generated by using :doc:`fitpod ` when the number of environment clusters is greater than 1. + +The centroid matrix file (``Ta_centroids.pod``) contains centroids of the atom clusters +computed by applying the k-means algorithm to the low-dimensional descriptor space. +The top of the centroid file can contain any number of blank and comment lines (start with #), +but follows a strict format after that. The first non-blank non-comment line must contain: + +* centroids: *nentry* + +This is followed by *nentry* entries, one per line. The centroid +file is generated by using :doc:`fitpod +` when the number of environment clusters is greater than 1. As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being @@ -53,7 +78,7 @@ phophorous, the pair_coeff command would look like this: .. code-block:: LAMMPS - pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P + pair_coeff * * pod InP_param.pod InP_coefficients.pod "" "" In In P P The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the parameter and coefficient files, respectively. @@ -61,13 +86,47 @@ The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the POD 'P' element. +If the number of environment clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + pair_coeff * * pod InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In In P P + + If a POD mapping value is specified as NULL, the mapping is not performed. This can be used when a *pod* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. Examples about training and using POD potentials are found in the -directory lammps/examples/PACKAGES/pod. +directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +.. include:: accel_styles.rst ---------- @@ -78,12 +137,14 @@ This style is part of the ML-POD package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -This pair style does not compute per-atom energies and per-atom stresses. - Related commands """""""""""""""" :doc:`fitpod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -92,6 +153,20 @@ none ---------- -.. _Nguyen20221: +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/examples/PACKAGES/pod/InP/InP_centroids.pod b/examples/PACKAGES/pod/InP/InP_centroids.pod new file mode 100644 index 0000000000..a9c78411f0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_centroids.pod @@ -0,0 +1,9 @@ +centroids: 8 +-23.434570721059636 +0.158270519167870 +-41.863652345708438 +-1.266628798618644 +-13.129952230200592 +1.306603727667970 +-24.529602202015035 +-0.220133155905198 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod new file mode 100644 index 0000000000..b65b3c97ff --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -0,0 +1,607 @@ +POD_coefficients: 606 +-4.353880 +-569.757801 +171.407087 +5.175834 +20.389065 +-14.486984 +2.842387 +181.497422 +-52.852083 +-19.641047 +29.114133 +-18.685741 +4.044652 +2707.244273 +-1659.121897 +2081.453142 +898.302857 +-40.936729 +-173.191417 +142.674213 +-236.450956 +-43.182267 +47.705871 +-3.639044 +-0.715250 +43.980363 +-15.980578 +-12.765502 +1.882444 +-12.874930 +-0.091434 +9.688785 +0.456761 +-0.216471 +0.875778 +0.479463 +-1.733657 +-0.809105 +2246.939303 +-796.632403 +1569.189686 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+-1444.424864 +-5459.323939 +-52.454952 +2.219270 +76.918333 +88.002989 +-6.500313 +1.773176 +11.330731 +-0.328410 +0.823224 +-1.019337 +-1.133545 +-0.208611 +2501.324907 +3545.715003 +-4608.490130 +2923.155708 +-37.981021 +-49.641959 +89.134040 +-32.647515 +0.496357 +1.676540 +2.419208 +3.122471 +-0.954858 +-0.733537 +0.793281 +-1.504076 +-2701.690060 +-2248.982987 +5969.829579 +-1168.494290 +63.809510 +21.732591 +-123.940207 +25.411604 +4.532029 +-3.357758 +-5.109263 +0.202613 +-0.339567 +0.932445 +-0.052674 +-0.099175 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod b/examples/PACKAGES/pod/InP/InP_data.pod similarity index 58% rename from examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod rename to examples/PACKAGES/pod/InP/InP_data.pod index 2aed5d60dd..7dfc09fd38 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod +++ b/examples/PACKAGES/pod/InP/InP_data.pod @@ -1,20 +1,21 @@ file_format extxyz file_extension xyz -path_to_training_data_set "../Ta/XYZ" -path_to_test_data_set "../Ta/XYZ" +path_to_training_data_set "XYZ" +path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 # Add the following basename to the name of output files -basename_for_output_files Ta +basename_for_output_files InP # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/InP/InP_fit.pod b/examples/PACKAGES/pod/InP/InP_fit.pod new file mode 100644 index 0000000000..cfb230c7d6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_fit.pod @@ -0,0 +1 @@ +fitpod InP_param.pod InP_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.pod b/examples/PACKAGES/pod/InP/InP_mdrun.pod similarity index 60% rename from examples/PACKAGES/pod/Ta_Quadratic/in.pod rename to examples/PACKAGES/pod/InP/InP_mdrun.pod index bde2df00a1..8cfd6642b6 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.pod +++ b/examples/PACKAGES/pod/InP/InP_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 5.83 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -15,17 +15,17 @@ variable nz equal ${nrep} boundary p p p -lattice bcc $a +lattice diamond $a region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 +create_box 2 box +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +mass 1 114.76 +mass 2 30.98 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P # Setup output @@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod new file mode 100644 index 0000000000..be5bf5a0f6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -0,0 +1,48 @@ +# chemical element symbols +species In P + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 0.8 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 2 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + diff --git a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod new file mode 100644 index 0000000000..e763b0acdf --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod @@ -0,0 +1,605 @@ +projection_matrix: 604 + -0.004243814352167 +-0.000448397839713 +-0.016983432235848 +-0.001966255722913 +0.029010522561179 +0.003762443132787 +0.039911387659253 +0.005314048931287 +0.062720732404074 +0.003974941916687 +0.149105158115930 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energy DFT energy energy error force DFT force force error + 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 +# EOS.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 + 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 + 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 + 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 + 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 + 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 + 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 + 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 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0.0001199335427 0.4089584915 0.03451481121 0.02264751474 + 1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 + 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 + 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 + 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 + 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 + 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 + 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 + 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 + 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 + 1205 64 1604.70183 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0.05698701413 0.01310275578 + 1698 65 1604.70183 -312.8516143 -312.8700714 0.0002839554814 0.2539784391 0.06448288233 0.01310481263 + 1699 65 1604.70183 -312.8518467 -312.8703353 0.0002844402777 0.243030499 0.04067737912 0.01300033629 + 1700 65 1604.70183 -312.8298185 -312.8407055 0.0001674920771 0.4503525604 0.5469053726 0.01750162304 + 1701 65 1604.70183 -312.837977 -312.8522602 0.0002197423716 0.3543378243 0.3270158208 0.01436659775 + 1702 65 1604.70183 -312.8420337 -312.8567924 0.0002270562438 0.3687320133 0.3140059434 0.01539196243 + 1703 65 1604.70183 -312.8458068 -312.8612237 0.0002371823938 0.2931639757 0.1939039557 0.01508063634 + 1704 65 1604.70183 -312.8464868 -312.8622631 0.0002427121207 0.4083464836 0.2438804772 0.0166661778 + 1705 65 1604.70183 -312.8484325 -312.8644083 0.0002457813049 0.2975041596 0.1566249126 0.01419189806 + 1706 65 1604.70183 -312.8484333 -312.8644088 0.0002457777181 0.2965995908 0.1553162351 0.01420117978 +# s_vIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1707 63 1604.70183 -302.0600466 -301.963864 0.00152670843 0.5669484352 1.255303072 0.040730203 + 1708 63 1604.70183 -302.1411177 -302.0639546 0.001224811545 0.3791765915 0.1439802587 0.01322051926 + 1709 63 1604.70183 -302.1471246 -302.0650808 0.001302282091 0.3705008632 0.1518789276 0.01379991095 + 1710 63 1604.70183 -302.1514152 -302.0666063 0.001346172714 0.351956715 0.06759786497 0.01400365926 + 1711 63 1604.70183 -302.1531007 -302.066815 0.001369615041 0.3466997342 0.07299485635 0.01448893148 + 1712 63 1604.70183 -302.1536664 -302.0672434 0.001371792886 0.3523596184 0.03153428306 0.01390131494 + 1713 63 1604.70183 -302.153852 -302.0673202 0.001373520605 0.3561063767 0.03175548866 0.01372171134 + 1714 63 1604.70183 -302.1541087 -302.0673961 0.001376389012 0.3571527977 0.0141777282 0.01376191732 + 1715 63 1604.70183 -302.1541066 -302.067397 0.001376343279 0.3571060376 0.01392129466 0.01374384606 + 1716 63 1604.70183 -302.0815091 -302.0161101 0.001038079397 0.3462411852 0.5230398817 0.01917793218 + 1717 63 1604.70183 -302.0846203 -302.0242245 0.0009586639853 0.347297429 0.3934456449 0.01230606932 + 1718 63 1604.70183 -302.090392 -302.0319351 0.0009278872323 0.3281656418 0.3097762997 0.00966409947 + 1719 63 1604.70183 -302.1002726 -302.041557 0.0009319937019 0.3523027923 0.3339746283 0.01363313564 + 1720 63 1604.70183 -302.102151 -302.0422479 0.0009508428075 0.3735486598 0.3907744969 0.01557541308 + 1721 63 1604.70183 -302.109541 -302.0489124 0.0009623596469 0.3726180858 0.3084001845 0.0143377092 + 1722 63 1604.70183 -302.1283558 -302.0592399 0.001097077989 0.3947017326 0.2324725691 0.01393267797 + 1723 63 1604.70183 -302.1319536 -302.0598006 0.001145286272 0.4042898157 0.264032255 0.01503389028 +# s_vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 + 1725 63 1604.70183 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1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1755 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1756 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1757 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1758 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1759 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1760 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1761 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1762 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1763 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1764 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1765 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1766 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1767 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1768 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1769 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 + 1770 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 + 1771 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 + 1772 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 + 1773 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 + 1774 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 + 1775 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 + 1776 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 + 1777 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 + 1778 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 + 1779 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 + 1780 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 + 1781 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 + 1782 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 + 1783 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 + 1784 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 + 1785 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1786 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1787 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1788 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1789 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1790 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1791 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1792 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1793 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1794 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1795 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1796 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1797 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1798 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1799 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1800 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 +# s_vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 + 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 + 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 + 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 + 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 + 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 + 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 + 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 + 1809 62 1604.70183 -295.0742257 -295.0538036 0.0003293891195 0.3528522531 0.03202675709 0.0203202678 + 1810 62 1604.70183 -295.0742842 -295.0537477 0.0003312333821 0.3585752922 0.02262651179 0.02016194721 + 1811 62 1604.70183 -295.0742797 -295.0537638 0.0003309004845 0.3578913432 0.01969124237 0.0201639346 + 1812 62 1604.70183 -295.0039716 -294.970757 0.0005357204805 0.588483367 0.805841392 0.02738146314 + 1813 62 1604.70183 -295.0168707 -294.9904052 0.0004268640653 0.4884776218 0.5736876726 0.02074884478 + 1814 62 1604.70183 -295.0277991 -295.005392 0.0003614046279 0.4135424974 0.4288010958 0.02026721394 + 1815 62 1604.70183 -295.0424207 -295.0199643 0.0003622001151 0.3512778184 0.4788589248 0.02591946034 + 1816 62 1604.70183 -295.0500146 -295.0334233 0.0002676017096 0.3197418822 0.3523211178 0.02273450206 + 1817 62 1604.70183 -295.0594535 -295.0457463 0.0002210826094 0.3810912578 0.364632667 0.02147135949 + 1818 62 1604.70183 -295.0666031 -295.0529039 0.0002209545043 0.3619881179 0.1424499642 0.02036414153 + 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 + 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 + 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 + 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 + 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 + 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 + 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 + 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 + 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 + 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 + 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 + 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 + 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 + 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 + 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 + 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 + 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 + 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 + 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 + 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 + 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 + 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 + 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 + 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 + 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 + 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 + 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 + 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 + 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 + 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 + 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 + 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 + 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 + 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 + 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 + 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 + 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 + 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 + 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 + 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 + 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 + 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 + 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 + 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 + 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 + 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 + 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 +# vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 + 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 + 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 + 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 + 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 + 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 + 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 + 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 + 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 + 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 +# vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 + 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 + 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 + 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 + 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 + 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 + 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 + 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 + 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 + 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 + 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 + 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 + 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 + 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 + 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 + 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 + 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 + 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 + 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod new file mode 100644 index 0000000000..6e8407f4d4 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -0,0 +1,27 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 +EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 +Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 +Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 +aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 +aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 +aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 +iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 +iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 +s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 +s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 +s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 +s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 +s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 +s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 +s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 +s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 +vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 +vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md new file mode 100644 index 0000000000..f23050df3f --- /dev/null +++ b/examples/PACKAGES/pod/InP/README.md @@ -0,0 +1,16 @@ +### POD example for InP + +We will fit a potential to the `InP` training data in the `XYZ` directory, which houses `.xyz` files + +Please download the training data from [the repo](https://github.com/cesmix-mit/pod-examples/tree/main/JCP2023_InP/XYZ) + +Fit POD with + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod + + + diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz new file mode 100644 index 0000000000..307a77ec5e --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz @@ -0,0 +1,10 @@ +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz new file mode 100644 index 0000000000..e643085270 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz @@ -0,0 +1,2616 @@ +4 +Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" +In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 +In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 +P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 +P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 +4 +Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" +In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 +In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 +P 1.97283 1.13901 0.0 0.0 0.0 0.007548 +P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 +4 +Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" +In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 +In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 +P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 +P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 +4 +Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" +In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 +In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 +P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 +P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 +4 +Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" +In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 +In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 +P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 +P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 +4 +Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" +In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 +In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 +P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 +P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 +4 +Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" +In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 +In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 +P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 +P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 +4 +Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" +In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 +In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 +P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 +P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 +4 +Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" +In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 +In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 +P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 +P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 +4 +Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" +In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 +In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 +P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 +P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 +4 +Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" +In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 +In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 +P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 +P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 +4 +Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" +In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 +In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 +P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 +P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 +4 +Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" +In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 +In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 +P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 +P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 +4 +Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" +In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 +In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 +In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 +In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 +4 +Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" +In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 +In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 +P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 +P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 +4 +Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" +In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 +In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 +P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 +P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.5 0.0 2.5 0.0 -0.0 0.0 +In 0.0 2.5 2.5 0.0 -0.0 0.0 +In 2.5 2.5 0.0 0.0 0.0 0.0 +P 1.25 1.25 3.75 -0.0 0.0 -0.0 +P 3.75 1.25 1.25 -0.0 0.0 -0.0 +P 1.25 3.75 1.25 -0.0 0.0 -0.0 +P 3.75 3.75 3.75 -0.0 0.0 -0.0 +8 +Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.505 0.0 2.505 0.0 -0.0 0.0 +In 0.0 2.505 2.505 0.0 -0.0 0.0 +In 2.505 2.505 0.0 0.0 -0.0 0.0 +P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 +P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 +P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 +P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.5 0.0 2.5 -0.0 0.0 -0.0 +In 0.0 2.5 2.5 -0.0 -0.0 -0.0 +In 2.5 2.5 0.0 0.0 -0.0 0.0 +P 2.5 2.5 2.5 0.0 0.0 0.0 +P 2.5 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.5 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.5 0.0 0.0 0.0 +8 +Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.51 0.0 2.51 -0.0 0.0 0.0 +In 0.0 2.51 2.51 -0.0 0.0 0.0 +In 2.51 2.51 0.0 0.0 0.0 0.0 +P 1.255 1.255 3.765 -0.0 -0.0 -0.0 +P 3.765 1.255 1.255 -0.0 -0.0 -0.0 +P 1.255 3.765 1.255 -0.0 -0.0 -0.0 +P 3.765 3.765 3.765 -0.0 -0.0 -0.0 +8 +Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.515 0.0 2.515 -0.0 0.0 -0.0 +In 0.0 2.515 2.515 -0.0 -0.0 -0.0 +In 2.515 2.515 0.0 -0.0 0.0 -0.0 +P 1.2575 1.2575 3.7725 0.0 0.0 0.0 +P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 +P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 +P 3.7725 3.7725 3.7725 0.0 0.0 0.0 +8 +Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.52 0.0 2.52 0.0 -0.0 0.0 +In 0.0 2.52 2.52 -0.0 0.0 -0.0 +In 2.52 2.52 0.0 -0.0 -0.0 -0.0 +P 1.26 1.26 3.78 0.0 0.0 0.0 +P 3.78 1.26 1.26 0.0 0.0 0.0 +P 1.26 3.78 1.26 0.0 0.0 0.0 +P 3.78 3.78 3.78 0.0 0.0 0.0 +8 +Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.525 0.0 2.525 0.0 0.0 0.0 +In 0.0 2.525 2.525 0.0 -0.0 -0.0 +In 2.525 2.525 0.0 0.0 -0.0 -0.0 +P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 +P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 +P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 +P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 +8 +Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.53 0.0 2.53 0.0 -0.0 -0.0 +In 0.0 2.53 2.53 0.0 0.0 -0.0 +In 2.53 2.53 0.0 -0.0 0.0 0.0 +P 1.265 1.265 3.795 0.0 0.0 0.0 +P 3.795 1.265 1.265 -0.0 0.0 0.0 +P 1.265 3.795 1.265 -0.0 0.0 0.0 +P 3.795 3.795 3.795 0.0 0.0 0.0 +8 +Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.535 0.0 2.535 -0.0 0.0 0.0 +In 0.0 2.535 2.535 -0.0 0.0 -0.0 +In 2.535 2.535 0.0 0.0 -0.0 -0.0 +P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 +P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 +P 1.2675 3.8025 1.2675 0.0 0.0 0.0 +P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 +8 +Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.54 0.0 2.54 0.0 -0.0 0.0 +In 0.0 2.54 2.54 0.0 0.0 -0.0 +In 2.54 2.54 0.0 0.0 -0.0 -0.0 +P 1.27 1.27 3.81 -0.0 0.0 -0.0 +P 3.81 1.27 1.27 0.0 0.0 0.0 +P 1.27 3.81 1.27 0.0 0.0 0.0 +P 3.81 3.81 3.81 -0.0 0.0 0.0 +8 +Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.545 0.0 2.545 0.0 -0.0 0.0 +In 0.0 2.545 2.545 -0.0 0.0 0.0 +In 2.545 2.545 0.0 -0.0 -0.0 -0.0 +P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 +P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 +P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 +P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.55 0.0 2.55 0.0 0.0 0.0 +In 0.0 2.55 2.55 -0.0 0.0 0.0 +In 2.55 2.55 0.0 0.0 -0.0 0.0 +P 1.275 1.275 3.825 -0.0 -0.0 -0.0 +P 3.825 1.275 1.275 -0.0 -0.0 -0.0 +P 1.275 3.825 1.275 -0.0 -0.0 -0.0 +P 3.825 3.825 3.825 -0.0 -0.0 -0.0 +8 +Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.555 0.0 2.555 -0.0 -0.0 -0.0 +In 0.0 2.555 2.555 0.0 -0.0 -0.0 +In 2.555 2.555 0.0 0.0 -0.0 0.0 +P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 +P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 +P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 +P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.55 0.0 2.55 0.0 -0.0 -0.0 +In 0.0 2.55 2.55 -0.0 -0.0 -0.0 +In 2.55 2.55 0.0 -0.0 0.0 0.0 +P 2.55 2.55 2.55 -0.0 0.0 -0.0 +P 2.55 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.55 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 2.55 -0.0 0.0 -0.0 +8 +Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56 0.0 2.56 0.0 0.0 0.0 +In 0.0 2.56 2.56 -0.0 -0.0 0.0 +In 2.56 2.56 0.0 0.0 0.0 0.0 +P 1.28 1.28 3.84 -0.0 -0.0 -0.0 +P 3.84 1.28 1.28 -0.0 -0.0 -0.0 +P 1.28 3.84 1.28 -0.0 -0.0 -0.0 +P 3.84 3.84 3.84 -0.0 -0.0 -0.0 +8 +Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.565 0.0 2.565 -0.0 0.0 -0.0 +In 0.0 2.565 2.565 -0.0 0.0 -0.0 +In 2.565 2.565 0.0 -0.0 -0.0 -0.0 +P 1.2825 1.2825 3.8475 0.0 0.0 0.0 +P 3.8475 1.2825 1.2825 0.0 0.0 0.0 +P 1.2825 3.8475 1.2825 0.0 0.0 0.0 +P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 +8 +Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.57 0.0 2.57 -0.0 -0.0 -0.0 +In 0.0 2.57 2.57 -0.0 0.0 -0.0 +In 2.57 2.57 0.0 -0.0 0.0 -0.0 +P 1.285 1.285 3.855 0.0 -0.0 0.0 +P 3.855 1.285 1.285 0.0 -0.0 0.0 +P 1.285 3.855 1.285 0.0 -0.0 0.0 +P 3.855 3.855 3.855 0.0 -0.0 0.0 +8 +Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.575 0.0 2.575 0.0 -0.0 -0.0 +In 0.0 2.575 2.575 0.0 -0.0 -0.0 +In 2.575 2.575 0.0 0.0 -0.0 -0.0 +P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 +P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 +P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 +P 3.8625 3.8625 3.8625 0.0 0.0 0.0 +8 +Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.58 0.0 2.58 0.0 -0.0 0.0 +In 0.0 2.58 2.58 -0.0 0.0 0.0 +In 2.58 2.58 0.0 0.0 -0.0 0.0 +P 1.29 1.29 3.87 -0.0 0.0 -0.0 +P 3.87 1.29 1.29 -0.0 0.0 -0.0 +P 1.29 3.87 1.29 -0.0 0.0 -0.0 +P 3.87 3.87 3.87 -0.0 0.0 -0.0 +8 +Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.585 0.0 2.585 -0.0 0.0 0.0 +In 0.0 2.585 2.585 0.0 0.0 0.0 +In 2.585 2.585 0.0 -0.0 0.0 0.0 +P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 +P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 +P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 +P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 +8 +Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.59 0.0 2.59 -0.0 0.0 0.0 +In 0.0 2.59 2.59 -0.0 0.0 0.0 +In 2.59 2.59 0.0 0.0 0.0 0.0 +P 1.295 1.295 3.885 -0.0 -0.0 -0.0 +P 3.885 1.295 1.295 -0.0 -0.0 -0.0 +P 1.295 3.885 1.295 -0.0 -0.0 -0.0 +P 3.885 3.885 3.885 -0.0 -0.0 -0.0 +8 +Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.595 0.0 2.595 -0.0 -0.0 -0.0 +In 0.0 2.595 2.595 -0.0 0.0 0.0 +In 2.595 2.595 0.0 0.0 -0.0 0.0 +P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 +P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 +P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 +P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.6 0.0 2.6 0.0 0.0 0.0 +In 0.0 2.6 2.6 0.0 0.0 0.0 +In 2.6 2.6 0.0 0.0 0.0 0.0 +P 1.3 1.3 3.9 -0.0 -0.0 -0.0 +P 3.9 1.3 1.3 -0.0 -0.0 -0.0 +P 1.3 3.9 1.3 -0.0 -0.0 -0.0 +P 3.9 3.9 3.9 -0.0 -0.0 -0.0 +8 +Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.605 0.0 2.605 0.0 0.0 0.0 +In 0.0 2.605 2.605 0.0 0.0 0.0 +In 2.605 2.605 0.0 0.0 -0.0 0.0 +P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 +P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 +P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 +P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6 0.0 2.6 -0.0 -0.0 0.0 +In 0.0 2.6 2.6 -0.0 -0.0 -0.0 +In 2.6 2.6 0.0 -0.0 0.0 0.0 +P 2.6 2.6 2.6 0.0 -0.0 -0.0 +P 2.6 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.6 0.0 0.0 0.0 -0.0 +P 0.0 0.0 2.6 0.0 -0.0 -0.0 +8 +Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.61 0.0 2.61 0.0 -0.0 -0.0 +In 0.0 2.61 2.61 0.0 0.0 0.0 +In 2.61 2.61 0.0 0.0 0.0 -0.0 +P 1.305 1.305 3.915 -0.0 0.0 -0.0 +P 3.915 1.305 1.305 -0.0 0.0 -0.0 +P 1.305 3.915 1.305 -0.0 0.0 -0.0 +P 3.915 3.915 3.915 -0.0 -0.0 0.0 +8 +Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.615 0.0 2.615 0.0 0.0 -0.0 +In 0.0 2.615 2.615 -0.0 -0.0 0.0 +In 2.615 2.615 0.0 -0.0 -0.0 -0.0 +P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 +P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 +P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 +P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 +8 +Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62 0.0 2.62 0.0 -0.0 -0.0 +In 0.0 2.62 2.62 0.0 0.0 -0.0 +In 2.62 2.62 0.0 -0.0 0.0 -0.0 +P 1.31 1.31 3.93 0.0 -0.0 0.0 +P 3.93 1.31 1.31 0.0 -0.0 0.0 +P 1.31 3.93 1.31 0.0 -0.0 0.0 +P 3.93 3.93 3.93 0.0 -0.0 0.0 +8 +Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.625 0.0 2.625 -0.0 -0.0 -0.0 +In 0.0 2.625 2.625 0.0 0.0 -0.0 +In 2.625 2.625 0.0 -0.0 0.0 0.0 +P 1.3125 1.3125 3.9375 0.0 0.0 0.0 +P 3.9375 1.3125 1.3125 0.0 0.0 0.0 +P 1.3125 3.9375 1.3125 0.0 0.0 0.0 +P 3.9375 3.9375 3.9375 0.0 0.0 0.0 +8 +Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.63 0.0 2.63 0.0 0.0 0.0 +In 0.0 2.63 2.63 -0.0 0.0 0.0 +In 2.63 2.63 0.0 -0.0 0.0 0.0 +P 1.315 1.315 3.945 0.0 -0.0 -0.0 +P 3.945 1.315 1.315 0.0 -0.0 -0.0 +P 1.315 3.945 1.315 0.0 -0.0 -0.0 +P 3.945 3.945 3.945 0.0 -0.0 -0.0 +8 +Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.635 0.0 2.635 0.0 -0.0 0.0 +In 0.0 2.635 2.635 -0.0 -0.0 -0.0 +In 2.635 2.635 0.0 -0.0 0.0 0.0 +P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 +P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 +P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 +P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 +8 +Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.64 0.0 2.64 -0.0 -0.0 0.0 +In 0.0 2.64 2.64 0.0 0.0 0.0 +In 2.64 2.64 0.0 -0.0 0.0 0.0 +P 1.32 1.32 3.96 0.0 -0.0 -0.0 +P 3.96 1.32 1.32 0.0 -0.0 -0.0 +P 1.32 3.96 1.32 -0.0 -0.0 -0.0 +P 3.96 3.96 3.96 0.0 -0.0 -0.0 +8 +Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.645 0.0 2.645 0.0 0.0 0.0 +In 0.0 2.645 2.645 0.0 -0.0 -0.0 +In 2.645 2.645 0.0 -0.0 -0.0 -0.0 +P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 +P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 +P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 +P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 -0.0 0.0 +In 2.65 2.65 0.0 -0.0 0.0 -0.0 +P 1.325 1.325 3.975 0.0 -0.0 0.0 +P 3.975 1.325 1.325 0.0 -0.0 -0.0 +P 1.325 3.975 1.325 0.0 -0.0 -0.0 +P 3.975 3.975 3.975 -0.0 -0.0 -0.0 +8 +Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.655 0.0 2.655 0.0 -0.0 -0.0 +In 0.0 2.655 2.655 0.0 -0.0 0.0 +In 2.655 2.655 0.0 0.0 -0.0 0.0 +P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 +P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 +P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 +P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 -0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 0.0 -0.0 +In 2.65 2.65 0.0 0.0 0.0 0.0 +P 2.65 2.65 2.65 0.0 -0.0 0.0 +P 2.65 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.65 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.65 0.0 -0.0 0.0 +8 +Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.66 0.0 2.66 0.0 0.0 0.0 +In 0.0 2.66 2.66 -0.0 0.0 0.0 +In 2.66 2.66 0.0 0.0 -0.0 -0.0 +P 1.33 1.33 3.99 -0.0 0.0 -0.0 +P 3.99 1.33 1.33 -0.0 -0.0 0.0 +P 1.33 3.99 1.33 -0.0 0.0 -0.0 +P 3.99 3.99 3.99 0.0 0.0 0.0 +8 +Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.665 0.0 2.665 0.0 -0.0 0.0 +In 0.0 2.665 2.665 0.0 -0.0 -0.0 +In 2.665 2.665 0.0 -0.0 0.0 0.0 +P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 +P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 +P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 +P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 +8 +Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.67 0.0 2.67 -0.0 -0.0 0.0 +In 0.0 2.67 2.67 -0.0 0.0 -0.0 +In 2.67 2.67 0.0 -0.0 0.0 0.0 +P 1.335 1.335 4.005 0.0 -0.0 -0.0 +P 4.005 1.335 1.335 0.0 -0.0 -0.0 +P 1.335 4.005 1.335 0.0 -0.0 -0.0 +P 4.005 4.005 4.005 0.0 -0.0 -0.0 +8 +Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.675 0.0 2.675 0.0 -0.0 0.0 +In 0.0 2.675 2.675 0.0 -0.0 0.0 +In 2.675 2.675 0.0 0.0 0.0 -0.0 +P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 +P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 +P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 +P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 +8 +Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.68 0.0 2.68 -0.0 0.0 -0.0 +In 0.0 2.68 2.68 0.0 0.0 -0.0 +In 2.68 2.68 0.0 -0.0 -0.0 -0.0 +P 1.34 1.34 4.02 0.0 0.0 0.0 +P 4.02 1.34 1.34 0.0 0.0 0.0 +P 1.34 4.02 1.34 0.0 0.0 0.0 +P 4.02 4.02 4.02 -0.0 0.0 0.0 +8 +Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.685 0.0 2.685 0.0 -0.0 0.0 +In 0.0 2.685 2.685 -0.0 0.0 0.0 +In 2.685 2.685 0.0 -0.0 0.0 0.0 +P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 +P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 +P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 +P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 +8 +Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.69 0.0 2.69 -0.0 0.0 -0.0 +In 0.0 2.69 2.69 0.0 0.0 -0.0 +In 2.69 2.69 0.0 0.0 -0.0 0.0 +P 1.345 1.345 4.035 -0.0 -0.0 -0.0 +P 4.035 1.345 1.345 -0.0 -0.0 -0.0 +P 1.345 4.035 1.345 -0.0 0.0 -0.0 +P 4.035 4.035 4.035 0.0 0.0 -0.0 +8 +Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.695 0.0 2.695 -0.0 -0.0 -0.0 +In 0.0 2.695 2.695 0.0 0.0 -0.0 +In 2.695 2.695 0.0 -0.0 0.0 0.0 +P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 +P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 +P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 +P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.7 0.0 2.7 0.0 -0.0 0.0 +In 0.0 2.7 2.7 0.0 0.0 0.0 +In 2.7 2.7 0.0 -0.0 -0.0 -0.0 +P 1.35 1.35 4.05 -0.0 0.0 -0.0 +P 4.05 1.35 1.35 -0.0 0.0 -0.0 +P 1.35 4.05 1.35 -0.0 -0.0 -0.0 +P 4.05 4.05 4.05 -0.0 -0.0 -0.0 +8 +Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.705 0.0 2.705 -0.0 0.0 -0.0 +In 0.0 2.705 2.705 -0.0 -0.0 -0.0 +In 2.705 2.705 0.0 0.0 -0.0 -0.0 +P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 +P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 +P 1.3525 4.0575 1.3525 0.0 0.0 0.0 +P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.7 0.0 2.7 0.0 0.0 -0.0 +In 0.0 2.7 2.7 0.0 -0.0 -0.0 +In 2.7 2.7 0.0 0.0 -0.0 0.0 +P 2.7 2.7 2.7 0.0 -0.0 0.0 +P 2.7 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 2.7 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.7 0.0 -0.0 0.0 +8 +Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71 0.0 2.71 0.0 0.0 0.0 +In 0.0 2.71 2.71 -0.0 -0.0 -0.0 +In 2.71 2.71 0.0 -0.0 -0.0 0.0 +P 1.355 1.355 4.065 -0.0 0.0 0.0 +P 4.065 1.355 1.355 -0.0 0.0 -0.0 +P 1.355 4.065 1.355 -0.0 0.0 0.0 +P 4.065 4.065 4.065 0.0 0.0 0.0 +8 +Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.715 0.0 2.715 0.0 0.0 -0.0 +In 0.0 2.715 2.715 0.0 0.0 0.0 +In 2.715 2.715 0.0 -0.0 0.0 0.0 +P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 +P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 +P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 +P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 +8 +Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.72 0.0 2.72 -0.0 0.0 -0.0 +In 0.0 2.72 2.72 0.0 -0.0 0.0 +In 2.72 2.72 0.0 0.0 0.0 0.0 +P 1.36 1.36 4.08 -0.0 -0.0 0.0 +P 4.08 1.36 1.36 0.0 -0.0 -0.0 +P 1.36 4.08 1.36 0.0 -0.0 0.0 +P 4.08 4.08 4.08 0.0 -0.0 0.0 +8 +Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.725 0.0 2.725 -0.0 0.0 0.0 +In 0.0 2.725 2.725 -0.0 -0.0 0.0 +In 2.725 2.725 0.0 0.0 -0.0 0.0 +P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 +P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 +P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 +P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 +8 +Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73 0.0 2.73 0.0 -0.0 0.0 +In 0.0 2.73 2.73 0.0 -0.0 0.0 +In 2.73 2.73 0.0 0.0 0.0 0.0 +P 1.365 1.365 4.095 -0.0 0.0 -0.0 +P 4.095 1.365 1.365 -0.0 0.0 -0.0 +P 1.365 4.095 1.365 -0.0 -0.0 -0.0 +P 4.095 4.095 4.095 -0.0 -0.0 -0.0 +8 +Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.735 0.0 2.735 -0.0 -0.0 0.0 +In 0.0 2.735 2.735 -0.0 0.0 -0.0 +In 2.735 2.735 0.0 -0.0 -0.0 -0.0 +P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 +P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 +P 1.3675 4.1025 1.3675 0.0 0.0 0.0 +P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 +8 +Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.74 0.0 2.74 -0.0 -0.0 0.0 +In 0.0 2.74 2.74 0.0 -0.0 0.0 +In 2.74 2.74 0.0 0.0 0.0 0.0 +P 1.37 1.37 4.11 -0.0 0.0 -0.0 +P 4.11 1.37 1.37 -0.0 0.0 -0.0 +P 1.37 4.11 1.37 -0.0 0.0 -0.0 +P 4.11 4.11 4.11 -0.0 0.0 -0.0 +8 +Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.745 0.0 2.745 0.0 -0.0 -0.0 +In 0.0 2.745 2.745 0.0 -0.0 -0.0 +In 2.745 2.745 0.0 -0.0 0.0 0.0 +P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 +P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 +P 1.3725 4.1175 1.3725 0.0 0.0 0.0 +P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 0.0 0.0 -0.0 +In 0.0 2.75 2.75 -0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 -0.0 -0.0 +P 1.375 1.375 4.125 -0.0 0.0 0.0 +P 4.125 1.375 1.375 0.0 0.0 0.0 +P 1.375 4.125 1.375 0.0 -0.0 0.0 +P 4.125 4.125 4.125 0.0 -0.0 0.0 +8 +Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.755 0.0 2.755 0.0 -0.0 0.0 +In 0.0 2.755 2.755 0.0 0.0 0.0 +In 2.755 2.755 0.0 -0.0 0.0 0.0 +P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 +P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 +P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 +P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 -0.0 0.0 -0.0 +In 0.0 2.75 2.75 0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 0.0 0.0 +P 2.75 2.75 2.75 -0.0 -0.0 0.0 +P 2.75 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.75 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.75 0.0 0.0 0.0 +8 +Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.76 0.0 2.76 0.0 -0.0 -0.0 +In 0.0 2.76 2.76 0.0 0.0 0.0 +In 2.76 2.76 0.0 -0.0 0.0 -0.0 +P 1.38 1.38 4.14 -0.0 -0.0 0.0 +P 4.14 1.38 1.38 -0.0 -0.0 0.0 +P 1.38 4.14 1.38 0.0 -0.0 0.0 +P 4.14 4.14 4.14 0.0 -0.0 -0.0 +8 +Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.765 0.0 2.765 0.0 -0.0 -0.0 +In 0.0 2.765 2.765 0.0 -0.0 0.0 +In 2.765 2.765 0.0 0.0 -0.0 0.0 +P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 +P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 +P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 +P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 +8 +Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.77 0.0 2.77 -0.0 0.0 0.0 +In 0.0 2.77 2.77 -0.0 0.0 -0.0 +In 2.77 2.77 0.0 0.0 -0.0 -0.0 +P 1.385 1.385 4.155 0.0 -0.0 0.0 +P 4.155 1.385 1.385 0.0 -0.0 0.0 +P 1.385 4.155 1.385 0.0 -0.0 0.0 +P 4.155 4.155 4.155 0.0 -0.0 0.0 +8 +Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.775 0.0 2.775 0.0 0.0 0.0 +In 0.0 2.775 2.775 -0.0 0.0 -0.0 +In 2.775 2.775 0.0 -0.0 -0.0 -0.0 +P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 +P 4.1625 1.3875 1.3875 0.0 0.0 0.0 +P 1.3875 4.1625 1.3875 0.0 0.0 0.0 +P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 +8 +Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.78 0.0 2.78 0.0 -0.0 0.0 +In 0.0 2.78 2.78 0.0 -0.0 0.0 +In 2.78 2.78 0.0 0.0 0.0 0.0 +P 1.39 1.39 4.17 -0.0 -0.0 -0.0 +P 4.17 1.39 1.39 -0.0 -0.0 -0.0 +P 1.39 4.17 1.39 -0.0 0.0 -0.0 +P 4.17 4.17 4.17 -0.0 0.0 -0.0 +8 +Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.785 0.0 2.785 0.0 0.0 0.0 +In 0.0 2.785 2.785 -0.0 0.0 0.0 +In 2.785 2.785 0.0 -0.0 0.0 -0.0 +P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 +P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 +P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 +P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 +8 +Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.79 0.0 2.79 0.0 -0.0 -0.0 +In 0.0 2.79 2.79 -0.0 0.0 -0.0 +In 2.79 2.79 0.0 -0.0 -0.0 0.0 +P 1.395 1.395 4.185 0.0 0.0 -0.0 +P 4.185 1.395 1.395 0.0 0.0 0.0 +P 1.395 4.185 1.395 0.0 0.0 0.0 +P 4.185 4.185 4.185 0.0 0.0 0.0 +8 +Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.795 0.0 2.795 0.0 -0.0 -0.0 +In 0.0 2.795 2.795 -0.0 0.0 -0.0 +In 2.795 2.795 0.0 0.0 -0.0 -0.0 +P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 +P 4.1925 1.3975 1.3975 0.0 0.0 0.0 +P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 +P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.8 0.0 2.8 0.0 0.0 -0.0 +In 0.0 2.8 2.8 -0.0 -0.0 0.0 +In 2.8 2.8 0.0 0.0 -0.0 -0.0 +P 1.4 1.4 4.2 -0.0 0.0 0.0 +P 4.2 1.4 1.4 -0.0 0.0 0.0 +P 1.4 4.2 1.4 -0.0 0.0 0.0 +P 4.2 4.2 4.2 -0.0 0.0 0.0 +8 +Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.805 0.0 2.805 0.0 -0.0 0.0 +In 0.0 2.805 2.805 0.0 -0.0 0.0 +In 2.805 2.805 0.0 0.0 -0.0 -0.0 +P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 +P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 +P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 +P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.8 0.0 2.8 -0.0 0.0 0.0 +In 0.0 2.8 2.8 -0.0 0.0 -0.0 +In 2.8 2.8 0.0 0.0 -0.0 0.0 +P 2.8 2.8 2.8 -0.0 -0.0 -0.0 +P 2.8 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.8 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.8 0.0 -0.0 -0.0 +8 +Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.81 0.0 2.81 0.0 -0.0 0.0 +In 0.0 2.81 2.81 0.0 0.0 0.0 +In 2.81 2.81 0.0 0.0 0.0 0.0 +P 1.405 1.405 4.215 -0.0 0.0 -0.0 +P 4.215 1.405 1.405 -0.0 -0.0 -0.0 +P 1.405 4.215 1.405 -0.0 -0.0 -0.0 +P 4.215 4.215 4.215 -0.0 -0.0 -0.0 +8 +Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.815 0.0 2.815 0.0 0.0 0.0 +In 0.0 2.815 2.815 0.0 -0.0 0.0 +In 2.815 2.815 0.0 0.0 -0.0 0.0 +P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 +P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 +P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 +P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 +8 +Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.82 0.0 2.82 0.0 0.0 0.0 +In 0.0 2.82 2.82 0.0 -0.0 -0.0 +In 2.82 2.82 0.0 0.0 0.0 -0.0 +P 1.41 1.41 4.23 -0.0 -0.0 -0.0 +P 4.23 1.41 1.41 -0.0 0.0 0.0 +P 1.41 4.23 1.41 -0.0 0.0 0.0 +P 4.23 4.23 4.23 -0.0 0.0 0.0 +8 +Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.825 0.0 2.825 -0.0 0.0 -0.0 +In 0.0 2.825 2.825 -0.0 -0.0 -0.0 +In 2.825 2.825 0.0 -0.0 -0.0 -0.0 +P 1.4125 1.4125 4.2375 0.0 0.0 0.0 +P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 +P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 +P 4.2375 4.2375 4.2375 0.0 0.0 0.0 +8 +Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83 0.0 2.83 0.0 -0.0 -0.0 +In 0.0 2.83 2.83 0.0 -0.0 0.0 +In 2.83 2.83 0.0 0.0 -0.0 0.0 +P 1.415 1.415 4.245 -0.0 0.0 -0.0 +P 4.245 1.415 1.415 -0.0 0.0 -0.0 +P 1.415 4.245 1.415 -0.0 0.0 -0.0 +P 4.245 4.245 4.245 -0.0 0.0 -0.0 +8 +Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.835 0.0 2.835 0.0 -0.0 0.0 +In 0.0 2.835 2.835 0.0 -0.0 0.0 +In 2.835 2.835 0.0 0.0 0.0 0.0 +P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 +P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 +P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 +P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 +8 +Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84 0.0 2.84 0.0 -0.0 0.0 +In 0.0 2.84 2.84 0.0 -0.0 0.0 +In 2.84 2.84 0.0 0.0 0.0 0.0 +P 1.42 1.42 4.26 -0.0 0.0 -0.0 +P 4.26 1.42 1.42 -0.0 0.0 -0.0 +P 1.42 4.26 1.42 -0.0 -0.0 -0.0 +P 4.26 4.26 4.26 -0.0 -0.0 -0.0 +8 +Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.845 0.0 2.845 -0.0 0.0 -0.0 +In 0.0 2.845 2.845 -0.0 0.0 -0.0 +In 2.845 2.845 0.0 -0.0 -0.0 -0.0 +P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 +P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 +P 1.4225 4.2675 1.4225 0.0 0.0 0.0 +P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.85 0.0 2.85 -0.0 -0.0 -0.0 +In 0.0 2.85 2.85 -0.0 -0.0 -0.0 +In 2.85 2.85 0.0 -0.0 0.0 -0.0 +P 1.425 1.425 4.275 0.0 -0.0 0.0 +P 4.275 1.425 1.425 0.0 -0.0 0.0 +P 1.425 4.275 1.425 0.0 -0.0 0.0 +P 4.275 4.275 4.275 0.0 0.0 0.0 +8 +Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.855 0.0 2.855 0.0 0.0 0.0 +In 0.0 2.855 2.855 0.0 0.0 -0.0 +In 2.855 2.855 0.0 -0.0 -0.0 0.0 +P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 +P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 +P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 +P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.85 0.0 2.85 0.0 -0.0 0.0 +In 0.0 2.85 2.85 -0.0 0.0 -0.0 +In 2.85 2.85 0.0 -0.0 -0.0 -0.0 +P 2.85 2.85 2.85 -0.0 0.0 0.0 +P 2.85 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.85 0.0 -0.0 0.0 0.0 +P 0.0 0.0 2.85 -0.0 0.0 0.0 +8 +Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.86 0.0 2.86 0.0 -0.0 0.0 +In 0.0 2.86 2.86 0.0 -0.0 0.0 +In 2.86 2.86 0.0 0.0 0.0 0.0 +P 1.43 1.43 4.29 -0.0 -0.0 -0.0 +P 4.29 1.43 1.43 -0.0 -0.0 -0.0 +P 1.43 4.29 1.43 -0.0 0.0 -0.0 +P 4.29 4.29 4.29 -0.0 -0.0 -0.0 +8 +Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.865 0.0 2.865 -0.0 0.0 -0.0 +In 0.0 2.865 2.865 -0.0 0.0 0.0 +In 2.865 2.865 0.0 0.0 -0.0 0.0 +P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 +P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 +P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 +P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 +8 +Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.87 0.0 2.87 -0.0 -0.0 0.0 +In 0.0 2.87 2.87 0.0 -0.0 0.0 +In 2.87 2.87 0.0 -0.0 0.0 -0.0 +P 1.435 1.435 4.305 0.0 0.0 0.0 +P 4.305 1.435 1.435 0.0 -0.0 0.0 +P 1.435 4.305 1.435 0.0 0.0 0.0 +P 4.305 4.305 4.305 0.0 -0.0 0.0 +8 +Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.875 0.0 2.875 0.0 0.0 0.0 +In 0.0 2.875 2.875 0.0 -0.0 0.0 +In 2.875 2.875 0.0 -0.0 -0.0 -0.0 +P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 +P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 +P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 +P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 +8 +Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.88 0.0 2.88 0.0 -0.0 -0.0 +In 0.0 2.88 2.88 -0.0 0.0 0.0 +In 2.88 2.88 0.0 -0.0 -0.0 0.0 +P 1.44 1.44 4.32 0.0 0.0 0.0 +P 4.32 1.44 1.44 0.0 0.0 0.0 +P 1.44 4.32 1.44 -0.0 0.0 0.0 +P 4.32 4.32 4.32 0.0 0.0 -0.0 +8 +Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.885 0.0 2.885 -0.0 -0.0 -0.0 +In 0.0 2.885 2.885 0.0 -0.0 0.0 +In 2.885 2.885 0.0 -0.0 0.0 -0.0 +P 1.4425 1.4425 4.3275 0.0 0.0 0.0 +P 4.3275 1.4425 1.4425 0.0 0.0 0.0 +P 1.4425 4.3275 1.4425 0.0 0.0 0.0 +P 4.3275 4.3275 4.3275 0.0 0.0 0.0 +8 +Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.89 0.0 2.89 0.0 -0.0 0.0 +In 0.0 2.89 2.89 -0.0 -0.0 0.0 +In 2.89 2.89 0.0 -0.0 0.0 0.0 +P 1.445 1.445 4.335 0.0 0.0 -0.0 +P 4.335 1.445 1.445 -0.0 -0.0 -0.0 +P 1.445 4.335 1.445 -0.0 0.0 -0.0 +P 4.335 4.335 4.335 -0.0 0.0 -0.0 +8 +Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.895 0.0 2.895 -0.0 0.0 0.0 +In 0.0 2.895 2.895 0.0 -0.0 0.0 +In 2.895 2.895 0.0 0.0 0.0 -0.0 +P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 +P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 +P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 +P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9 0.0 2.9 0.0 0.0 0.0 +In 0.0 2.9 2.9 0.0 -0.0 0.0 +In 2.9 2.9 0.0 0.0 -0.0 0.0 +P 1.45 1.45 4.35 -0.0 0.0 -0.0 +P 4.35 1.45 1.45 -0.0 0.0 -0.0 +P 1.45 4.35 1.45 -0.0 -0.0 -0.0 +P 4.35 4.35 4.35 -0.0 -0.0 -0.0 +8 +Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.905 0.0 2.905 -0.0 0.0 -0.0 +In 0.0 2.905 2.905 0.0 0.0 -0.0 +In 2.905 2.905 0.0 -0.0 -0.0 -0.0 +P 1.4525 1.4525 4.3575 0.0 0.0 0.0 +P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 +P 1.4525 4.3575 1.4525 0.0 0.0 0.0 +P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.9 0.0 2.9 -0.0 0.0 0.0 +In 0.0 2.9 2.9 -0.0 -0.0 -0.0 +In 2.9 2.9 0.0 0.0 0.0 0.0 +P 2.9 2.9 2.9 -0.0 -0.0 -0.0 +P 2.9 0.0 0.0 -0.0 0.0 -0.0 +P 0.0 2.9 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.9 -0.0 0.0 -0.0 +8 +Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.91 0.0 2.91 -0.0 0.0 0.0 +In 0.0 2.91 2.91 -0.0 0.0 -0.0 +In 2.91 2.91 0.0 0.0 -0.0 0.0 +P 1.455 1.455 4.365 0.0 -0.0 -0.0 +P 4.365 1.455 1.455 0.0 -0.0 -0.0 +P 1.455 4.365 1.455 0.0 -0.0 -0.0 +P 4.365 4.365 4.365 0.0 -0.0 -0.0 +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 +8 +Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92 0.0 2.92 0.0 -0.0 0.0 +In 0.0 2.92 2.92 -0.0 -0.0 -0.0 +In 2.92 2.92 0.0 -0.0 0.0 -0.0 +P 1.46 1.46 4.38 0.0 -0.0 0.0 +P 4.38 1.46 1.46 0.0 -0.0 -0.0 +P 1.46 4.38 1.46 0.0 -0.0 -0.0 +P 4.38 4.38 4.38 0.0 0.0 0.0 +8 +Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.925 0.0 2.925 -0.0 -0.0 -0.0 +In 0.0 2.925 2.925 -0.0 -0.0 -0.0 +In 2.925 2.925 0.0 -0.0 0.0 -0.0 +P 1.4625 1.4625 4.3875 0.0 0.0 0.0 +P 4.3875 1.4625 1.4625 0.0 0.0 0.0 +P 1.4625 4.3875 1.4625 0.0 0.0 0.0 +P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 +8 +Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93 0.0 2.93 0.0 -0.0 -0.0 +In 0.0 2.93 2.93 0.0 -0.0 0.0 +In 2.93 2.93 0.0 0.0 -0.0 0.0 +P 1.465 1.465 4.395 0.0 0.0 0.0 +P 4.395 1.465 1.465 -0.0 -0.0 -0.0 +P 1.465 4.395 1.465 -0.0 0.0 -0.0 +P 4.395 4.395 4.395 -0.0 0.0 -0.0 +8 +Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.935 0.0 2.935 -0.0 0.0 -0.0 +In 0.0 2.935 2.935 -0.0 0.0 -0.0 +In 2.935 2.935 0.0 0.0 -0.0 -0.0 +P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 +P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 +P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 +P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 +8 +Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.94 0.0 2.94 0.0 0.0 -0.0 +In 0.0 2.94 2.94 0.0 0.0 0.0 +In 2.94 2.94 0.0 0.0 0.0 0.0 +P 1.47 1.47 4.41 -0.0 -0.0 0.0 +P 4.41 1.47 1.47 -0.0 -0.0 -0.0 +P 1.47 4.41 1.47 -0.0 0.0 -0.0 +P 4.41 4.41 4.41 0.0 0.0 0.0 +8 +Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.945 0.0 2.945 -0.0 -0.0 -0.0 +In 0.0 2.945 2.945 0.0 -0.0 0.0 +In 2.945 2.945 0.0 0.0 0.0 0.0 +P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 +P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 +P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 +P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 -0.0 +In 0.0 2.95 2.95 0.0 -0.0 0.0 +In 2.95 2.95 0.0 0.0 -0.0 0.0 +P 1.475 1.475 4.425 -0.0 0.0 -0.0 +P 4.425 1.475 1.475 -0.0 0.0 -0.0 +P 1.475 4.425 1.475 -0.0 0.0 -0.0 +P 4.425 4.425 4.425 -0.0 0.0 -0.0 +8 +Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.955 0.0 2.955 -0.0 0.0 -0.0 +In 0.0 2.955 2.955 -0.0 0.0 -0.0 +In 2.955 2.955 0.0 -0.0 0.0 -0.0 +P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 +P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 +P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 +P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 0.0 +In 0.0 2.95 2.95 0.0 -0.0 -0.0 +In 2.95 2.95 0.0 -0.0 0.0 -0.0 +P 2.95 2.95 2.95 0.0 -0.0 -0.0 +P 2.95 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.95 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.95 0.0 -0.0 0.0 +8 +Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.96 0.0 2.96 -0.0 0.0 0.0 +In 0.0 2.96 2.96 -0.0 -0.0 -0.0 +In 2.96 2.96 0.0 0.0 0.0 -0.0 +P 1.48 1.48 4.44 0.0 0.0 -0.0 +P 4.44 1.48 1.48 0.0 0.0 0.0 +P 1.48 4.44 1.48 0.0 0.0 -0.0 +P 4.44 4.44 4.44 -0.0 -0.0 0.0 +8 +Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.965 0.0 2.965 0.0 -0.0 -0.0 +In 0.0 2.965 2.965 -0.0 -0.0 0.0 +In 2.965 2.965 0.0 -0.0 -0.0 -0.0 +P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 +P 4.4475 1.4825 1.4825 0.0 0.0 0.0 +P 1.4825 4.4475 1.4825 0.0 0.0 0.0 +P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 +8 +Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.97 0.0 2.97 -0.0 -0.0 -0.0 +In 0.0 2.97 2.97 0.0 -0.0 -0.0 +In 2.97 2.97 0.0 -0.0 -0.0 0.0 +P 1.485 1.485 4.455 -0.0 0.0 0.0 +P 4.455 1.485 1.485 0.0 -0.0 0.0 +P 1.485 4.455 1.485 0.0 -0.0 0.0 +P 4.455 4.455 4.455 0.0 0.0 0.0 +8 +Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.975 0.0 2.975 -0.0 0.0 -0.0 +In 0.0 2.975 2.975 -0.0 0.0 -0.0 +In 2.975 2.975 0.0 0.0 -0.0 -0.0 +P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 +P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 +P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 +P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 +8 +Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.98 0.0 2.98 -0.0 0.0 0.0 +In 0.0 2.98 2.98 -0.0 -0.0 -0.0 +In 2.98 2.98 0.0 0.0 -0.0 -0.0 +P 1.49 1.49 4.47 0.0 0.0 0.0 +P 4.47 1.49 1.49 0.0 0.0 0.0 +P 1.49 4.47 1.49 0.0 0.0 0.0 +P 4.47 4.47 4.47 0.0 0.0 0.0 +8 +Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.985 0.0 2.985 0.0 -0.0 0.0 +In 0.0 2.985 2.985 -0.0 0.0 0.0 +In 2.985 2.985 0.0 0.0 -0.0 0.0 +P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 +P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 +P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 +P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 +8 +Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99 0.0 2.99 -0.0 0.0 -0.0 +In 0.0 2.99 2.99 0.0 0.0 -0.0 +In 2.99 2.99 0.0 -0.0 -0.0 0.0 +P 1.495 1.495 4.485 0.0 -0.0 0.0 +P 4.485 1.495 1.495 -0.0 -0.0 0.0 +P 1.495 4.485 1.495 0.0 -0.0 0.0 +P 4.485 4.485 4.485 0.0 -0.0 0.0 +8 +Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.995 0.0 2.995 -0.0 0.0 -0.0 +In 0.0 2.995 2.995 -0.0 -0.0 0.0 +In 2.995 2.995 0.0 -0.0 0.0 0.0 +P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 +P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 +P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 +P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0 0.0 3.0 -0.0 -0.0 -0.0 +In 0.0 3.0 3.0 -0.0 0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 1.5 1.5 4.5 0.0 -0.0 0.0 +P 4.5 1.5 1.5 0.0 -0.0 0.0 +P 1.5 4.5 1.5 0.0 -0.0 0.0 +P 4.5 4.5 4.5 0.0 -0.0 0.0 +8 +Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.005 0.0 3.005 -0.0 -0.0 -0.0 +In 0.0 3.005 3.005 0.0 -0.0 -0.0 +In 3.005 3.005 0.0 0.0 0.0 -0.0 +P 1.5025 1.5025 4.5075 0.0 0.0 0.0 +P 4.5075 1.5025 1.5025 0.0 0.0 0.0 +P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 +P 4.5075 4.5075 4.5075 0.0 0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.0 0.0 3.0 -0.0 0.0 0.0 +In 0.0 3.0 3.0 -0.0 -0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 3.0 3.0 3.0 0.0 0.0 0.0 +P 3.0 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.0 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.0 0.0 0.0 0.0 +8 +Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.01 0.0 3.01 -0.0 0.0 -0.0 +In 0.0 3.01 3.01 -0.0 0.0 0.0 +In 3.01 3.01 0.0 -0.0 -0.0 -0.0 +P 1.505 1.505 4.515 -0.0 0.0 -0.0 +P 4.515 1.505 1.505 -0.0 0.0 0.0 +P 1.505 4.515 1.505 -0.0 0.0 0.0 +P 4.515 4.515 4.515 -0.0 0.0 -0.0 +8 +Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.015 0.0 3.015 -0.0 0.0 -0.0 +In 0.0 3.015 3.015 -0.0 0.0 -0.0 +In 3.015 3.015 0.0 -0.0 -0.0 -0.0 +P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 +P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 +P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 +P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 +8 +Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.02 0.0 3.02 -0.0 -0.0 -0.0 +In 0.0 3.02 3.02 -0.0 -0.0 0.0 +In 3.02 3.02 0.0 -0.0 0.0 0.0 +P 1.51 1.51 4.53 0.0 -0.0 0.0 +P 4.53 1.51 1.51 0.0 -0.0 0.0 +P 1.51 4.53 1.51 0.0 -0.0 0.0 +P 4.53 4.53 4.53 0.0 -0.0 0.0 +8 +Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.025 0.0 3.025 0.0 0.0 -0.0 +In 0.0 3.025 3.025 0.0 0.0 -0.0 +In 3.025 3.025 0.0 -0.0 -0.0 -0.0 +P 1.5125 1.5125 4.5375 0.0 0.0 0.0 +P 4.5375 1.5125 1.5125 0.0 0.0 0.0 +P 1.5125 4.5375 1.5125 0.0 0.0 0.0 +P 4.5375 4.5375 4.5375 0.0 0.0 0.0 +8 +Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.03 0.0 3.03 0.0 0.0 -0.0 +In 0.0 3.03 3.03 -0.0 0.0 -0.0 +In 3.03 3.03 0.0 -0.0 0.0 0.0 +P 1.515 1.515 4.545 0.0 -0.0 0.0 +P 4.545 1.515 1.515 0.0 0.0 0.0 +P 1.515 4.545 1.515 0.0 -0.0 0.0 +P 4.545 4.545 4.545 0.0 -0.0 0.0 +8 +Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.035 0.0 3.035 0.0 -0.0 0.0 +In 0.0 3.035 3.035 0.0 -0.0 0.0 +In 3.035 3.035 0.0 0.0 0.0 0.0 +P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 +P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 +P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 +P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 +8 +Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.04 0.0 3.04 0.0 -0.0 0.0 +In 0.0 3.04 3.04 -0.0 -0.0 -0.0 +In 3.04 3.04 0.0 -0.0 0.0 0.0 +P 1.52 1.52 4.56 0.0 -0.0 0.0 +P 4.56 1.52 1.52 0.0 -0.0 0.0 +P 1.52 4.56 1.52 0.0 -0.0 0.0 +P 4.56 4.56 4.56 0.0 0.0 0.0 +8 +Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.045 0.0 3.045 0.0 -0.0 0.0 +In 0.0 3.045 3.045 0.0 -0.0 0.0 +In 3.045 3.045 0.0 0.0 -0.0 -0.0 +P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 +P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 +P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 +P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.05 0.0 3.05 -0.0 0.0 -0.0 +In 0.0 3.05 3.05 -0.0 0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 -0.0 +P 1.525 1.525 4.575 0.0 -0.0 0.0 +P 4.575 1.525 1.525 0.0 -0.0 0.0 +P 1.525 4.575 1.525 0.0 -0.0 0.0 +P 4.575 4.575 4.575 0.0 -0.0 0.0 +8 +Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.055 0.0 3.055 -0.0 -0.0 0.0 +In 0.0 3.055 3.055 0.0 0.0 0.0 +In 3.055 3.055 0.0 0.0 0.0 0.0 +P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 +P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 +P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 +P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05 0.0 3.05 0.0 -0.0 -0.0 +In 0.0 3.05 3.05 0.0 -0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 0.0 +P 3.05 3.05 3.05 0.0 -0.0 0.0 +P 3.05 0.0 0.0 0.0 -0.0 0.0 +P 0.0 3.05 0.0 0.0 -0.0 0.0 +P 0.0 0.0 3.05 0.0 -0.0 0.0 +8 +Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06 0.0 3.06 0.0 0.0 -0.0 +In 0.0 3.06 3.06 -0.0 0.0 -0.0 +In 3.06 3.06 0.0 -0.0 -0.0 -0.0 +P 1.53 1.53 4.59 0.0 0.0 0.0 +P 4.59 1.53 1.53 0.0 0.0 0.0 +P 1.53 4.59 1.53 0.0 0.0 0.0 +P 4.59 4.59 4.59 0.0 0.0 0.0 +8 +Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.065 0.0 3.065 -0.0 0.0 0.0 +In 0.0 3.065 3.065 -0.0 0.0 -0.0 +In 3.065 3.065 0.0 0.0 0.0 -0.0 +P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 +P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 +P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 +P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 +8 +Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.07 0.0 3.07 0.0 -0.0 -0.0 +In 0.0 3.07 3.07 -0.0 0.0 -0.0 +In 3.07 3.07 0.0 0.0 0.0 -0.0 +P 1.535 1.535 4.605 -0.0 -0.0 0.0 +P 4.605 1.535 1.535 0.0 -0.0 0.0 +P 1.535 4.605 1.535 0.0 -0.0 0.0 +P 4.605 4.605 4.605 -0.0 0.0 0.0 +8 +Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.075 0.0 3.075 0.0 0.0 0.0 +In 0.0 3.075 3.075 -0.0 0.0 0.0 +In 3.075 3.075 0.0 -0.0 0.0 -0.0 +P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 +P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 +P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 +P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 +8 +Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08 0.0 3.08 0.0 -0.0 0.0 +In 0.0 3.08 3.08 0.0 0.0 0.0 +In 3.08 3.08 0.0 -0.0 -0.0 0.0 +P 1.54 1.54 4.62 -0.0 -0.0 -0.0 +P 4.62 1.54 1.54 -0.0 -0.0 -0.0 +P 1.54 4.62 1.54 -0.0 -0.0 -0.0 +P 4.62 4.62 4.62 -0.0 -0.0 -0.0 +8 +Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.085 0.0 3.085 -0.0 -0.0 0.0 +In 0.0 3.085 3.085 0.0 0.0 0.0 +In 3.085 3.085 0.0 0.0 0.0 0.0 +P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 +P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 +P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 +P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 +8 +Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.09 0.0 3.09 -0.0 0.0 -0.0 +In 0.0 3.09 3.09 -0.0 -0.0 -0.0 +In 3.09 3.09 0.0 -0.0 -0.0 -0.0 +P 1.545 1.545 4.635 0.0 0.0 0.0 +P 4.635 1.545 1.545 0.0 0.0 0.0 +P 1.545 4.635 1.545 0.0 0.0 0.0 +P 4.635 4.635 4.635 0.0 0.0 0.0 +8 +Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.095 0.0 3.095 -0.0 -0.0 0.0 +In 0.0 3.095 3.095 0.0 -0.0 0.0 +In 3.095 3.095 0.0 0.0 -0.0 -0.0 +P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 +P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 +P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 +P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.1 0.0 3.1 0.0 0.0 -0.0 +In 0.0 3.1 3.1 -0.0 0.0 -0.0 +In 3.1 3.1 0.0 -0.0 -0.0 -0.0 +P 1.55 1.55 4.65 -0.0 0.0 0.0 +P 4.65 1.55 1.55 -0.0 0.0 0.0 +P 1.55 4.65 1.55 -0.0 0.0 -0.0 +P 4.65 4.65 4.65 -0.0 0.0 0.0 +8 +Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.105 0.0 3.105 0.0 0.0 0.0 +In 0.0 3.105 3.105 0.0 0.0 -0.0 +In 3.105 3.105 0.0 -0.0 0.0 -0.0 +P 1.5525 1.5525 4.6575 0.0 0.0 0.0 +P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 +P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 +P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1 0.0 3.1 -0.0 0.0 -0.0 +In 0.0 3.1 3.1 0.0 -0.0 0.0 +In 3.1 3.1 0.0 0.0 0.0 -0.0 +P 3.1 3.1 3.1 -0.0 -0.0 0.0 +P 3.1 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 3.1 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.1 -0.0 -0.0 0.0 +8 +Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.11 0.0 3.11 0.0 -0.0 0.0 +In 0.0 3.11 3.11 0.0 -0.0 -0.0 +In 3.11 3.11 0.0 0.0 -0.0 -0.0 +P 1.555 1.555 4.665 -0.0 0.0 -0.0 +P 4.665 1.555 1.555 -0.0 0.0 -0.0 +P 1.555 4.665 1.555 -0.0 0.0 -0.0 +P 4.665 4.665 4.665 -0.0 0.0 -0.0 +8 +Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.115 0.0 3.115 0.0 0.0 0.0 +In 0.0 3.115 3.115 -0.0 -0.0 -0.0 +In 3.115 3.115 0.0 -0.0 -0.0 0.0 +P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 +P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 +P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 +P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 +8 +Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.12 0.0 3.12 -0.0 0.0 -0.0 +In 0.0 3.12 3.12 -0.0 -0.0 -0.0 +In 3.12 3.12 0.0 -0.0 -0.0 -0.0 +P 1.56 1.56 4.68 0.0 0.0 0.0 +P 4.68 1.56 1.56 0.0 0.0 0.0 +P 1.56 4.68 1.56 0.0 0.0 0.0 +P 4.68 4.68 4.68 0.0 0.0 0.0 +8 +Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.125 0.0 3.125 0.0 0.0 0.0 +In 0.0 3.125 3.125 0.0 0.0 -0.0 +In 3.125 3.125 0.0 -0.0 -0.0 -0.0 +P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 +P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 +P 1.5625 4.6875 1.5625 0.0 0.0 0.0 +P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 +8 +Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.13 0.0 3.13 -0.0 0.0 0.0 +In 0.0 3.13 3.13 -0.0 0.0 0.0 +In 3.13 3.13 0.0 0.0 0.0 0.0 +P 1.565 1.565 4.695 -0.0 -0.0 -0.0 +P 4.695 1.565 1.565 -0.0 -0.0 -0.0 +P 1.565 4.695 1.565 -0.0 -0.0 -0.0 +P 4.695 4.695 4.695 -0.0 -0.0 -0.0 +8 +Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.135 0.0 3.135 0.0 -0.0 0.0 +In 0.0 3.135 3.135 0.0 0.0 0.0 +In 3.135 3.135 0.0 -0.0 -0.0 -0.0 +P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 +P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 +P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 +P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 +8 +Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.14 0.0 3.14 -0.0 0.0 0.0 +In 0.0 3.14 3.14 -0.0 0.0 -0.0 +In 3.14 3.14 0.0 -0.0 -0.0 -0.0 +P 1.57 1.57 4.71 0.0 -0.0 0.0 +P 4.71 1.57 1.57 0.0 -0.0 0.0 +P 1.57 4.71 1.57 0.0 -0.0 0.0 +P 4.71 4.71 4.71 0.0 -0.0 0.0 +8 +Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.145 0.0 3.145 -0.0 0.0 -0.0 +In 0.0 3.145 3.145 0.0 0.0 0.0 +In 3.145 3.145 0.0 -0.0 -0.0 -0.0 +P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 +P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 +P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 +P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.15 0.0 3.15 -0.0 -0.0 -0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 -0.0 0.0 0.0 +P 1.575 1.575 4.725 -0.0 -0.0 0.0 +P 4.725 1.575 1.575 -0.0 -0.0 -0.0 +P 1.575 4.725 1.575 -0.0 -0.0 0.0 +P 4.725 4.725 4.725 -0.0 -0.0 -0.0 +8 +Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.155 0.0 3.155 -0.0 -0.0 -0.0 +In 0.0 3.155 3.155 0.0 -0.0 -0.0 +In 3.155 3.155 0.0 -0.0 -0.0 -0.0 +P 1.5775 1.5775 4.7325 0.0 0.0 0.0 +P 4.7325 1.5775 1.5775 0.0 0.0 0.0 +P 1.5775 4.7325 1.5775 0.0 0.0 0.0 +P 4.7325 4.7325 4.7325 0.0 0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.15 0.0 3.15 0.0 0.0 0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 0.0 0.0 -0.0 +P 3.15 3.15 3.15 -0.0 -0.0 -0.0 +P 3.15 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.15 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.15 -0.0 -0.0 -0.0 +8 +Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.16 0.0 3.16 -0.0 0.0 0.0 +In 0.0 3.16 3.16 0.0 0.0 0.0 +In 3.16 3.16 0.0 0.0 -0.0 0.0 +P 1.58 1.58 4.74 -0.0 -0.0 -0.0 +P 4.74 1.58 1.58 -0.0 -0.0 -0.0 +P 1.58 4.74 1.58 -0.0 -0.0 -0.0 +P 4.74 4.74 4.74 -0.0 -0.0 -0.0 +8 +Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.165 0.0 3.165 0.0 0.0 0.0 +In 0.0 3.165 3.165 -0.0 0.0 -0.0 +In 3.165 3.165 0.0 -0.0 0.0 -0.0 +P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 +P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 +P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 +P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 +8 +Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.17 0.0 3.17 -0.0 0.0 -0.0 +In 0.0 3.17 3.17 -0.0 0.0 -0.0 +In 3.17 3.17 0.0 0.0 0.0 -0.0 +P 1.585 1.585 4.755 0.0 -0.0 0.0 +P 4.755 1.585 1.585 0.0 -0.0 0.0 +P 1.585 4.755 1.585 0.0 -0.0 0.0 +P 4.755 4.755 4.755 0.0 -0.0 0.0 +8 +Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.175 0.0 3.175 -0.0 -0.0 -0.0 +In 0.0 3.175 3.175 -0.0 0.0 -0.0 +In 3.175 3.175 0.0 -0.0 0.0 -0.0 +P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 +P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 +P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 +P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 +8 +Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18 0.0 3.18 0.0 0.0 -0.0 +In 0.0 3.18 3.18 -0.0 0.0 -0.0 +In 3.18 3.18 0.0 -0.0 0.0 -0.0 +P 1.59 1.59 4.77 0.0 -0.0 0.0 +P 4.77 1.59 1.59 0.0 -0.0 0.0 +P 1.59 4.77 1.59 0.0 -0.0 0.0 +P 4.77 4.77 4.77 0.0 -0.0 0.0 +8 +Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.185 0.0 3.185 0.0 -0.0 -0.0 +In 0.0 3.185 3.185 0.0 0.0 0.0 +In 3.185 3.185 0.0 -0.0 -0.0 0.0 +P 1.5925 1.5925 4.7775 0.0 0.0 0.0 +P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 +P 1.5925 4.7775 1.5925 0.0 0.0 0.0 +P 4.7775 4.7775 4.7775 0.0 0.0 0.0 +8 +Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.19 0.0 3.19 0.0 0.0 0.0 +In 0.0 3.19 3.19 0.0 0.0 0.0 +In 3.19 3.19 0.0 -0.0 -0.0 0.0 +P 1.595 1.595 4.785 -0.0 -0.0 -0.0 +P 4.785 1.595 1.595 -0.0 -0.0 -0.0 +P 1.595 4.785 1.595 -0.0 -0.0 -0.0 +P 4.785 4.785 4.785 -0.0 0.0 -0.0 +8 +Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.195 0.0 3.195 -0.0 -0.0 0.0 +In 0.0 3.195 3.195 0.0 -0.0 0.0 +In 3.195 3.195 0.0 -0.0 0.0 0.0 +P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 +P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 +P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 +P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.2 0.0 3.2 -0.0 -0.0 -0.0 +In 0.0 3.2 3.2 0.0 0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 0.0 +P 1.6 1.6 4.8 -0.0 -0.0 0.0 +P 4.8 1.6 1.6 -0.0 -0.0 -0.0 +P 1.6 4.8 1.6 -0.0 0.0 -0.0 +P 4.8 4.8 4.8 -0.0 -0.0 0.0 +8 +Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.205 0.0 3.205 -0.0 0.0 -0.0 +In 0.0 3.205 3.205 -0.0 0.0 -0.0 +In 3.205 3.205 0.0 -0.0 -0.0 -0.0 +P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 +P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 +P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 +P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.2 0.0 3.2 0.0 0.0 0.0 +In 0.0 3.2 3.2 -0.0 -0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 -0.0 +P 3.2 3.2 3.2 -0.0 -0.0 -0.0 +P 3.2 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.2 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.2 -0.0 -0.0 -0.0 +8 +Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.21 0.0 3.21 -0.0 -0.0 0.0 +In 0.0 3.21 3.21 -0.0 0.0 -0.0 +In 3.21 3.21 0.0 0.0 0.0 0.0 +P 1.605 1.605 4.815 0.0 -0.0 -0.0 +P 4.815 1.605 1.605 0.0 -0.0 -0.0 +P 1.605 4.815 1.605 0.0 -0.0 -0.0 +P 4.815 4.815 4.815 0.0 -0.0 -0.0 +8 +Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.215 0.0 3.215 0.0 -0.0 0.0 +In 0.0 3.215 3.215 0.0 -0.0 0.0 +In 3.215 3.215 0.0 0.0 -0.0 0.0 +P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 +P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 +P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 +P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 +8 +Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.22 0.0 3.22 0.0 -0.0 0.0 +In 0.0 3.22 3.22 0.0 -0.0 0.0 +In 3.22 3.22 0.0 0.0 0.0 -0.0 +P 1.61 1.61 4.83 -0.0 0.0 -0.0 +P 4.83 1.61 1.61 -0.0 -0.0 -0.0 +P 1.61 4.83 1.61 -0.0 0.0 -0.0 +P 4.83 4.83 4.83 -0.0 0.0 -0.0 +8 +Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.225 0.0 3.225 -0.0 -0.0 -0.0 +In 0.0 3.225 3.225 -0.0 0.0 -0.0 +In 3.225 3.225 0.0 0.0 -0.0 -0.0 +P 1.6125 1.6125 4.8375 0.0 0.0 0.0 +P 4.8375 1.6125 1.6125 0.0 0.0 0.0 +P 1.6125 4.8375 1.6125 0.0 0.0 0.0 +P 4.8375 4.8375 4.8375 0.0 0.0 0.0 +8 +Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.23 0.0 3.23 0.0 -0.0 -0.0 +In 0.0 3.23 3.23 -0.0 -0.0 -0.0 +In 3.23 3.23 0.0 0.0 -0.0 0.0 +P 1.615 1.615 4.845 -0.0 0.0 0.0 +P 4.845 1.615 1.615 0.0 0.0 0.0 +P 1.615 4.845 1.615 0.0 0.0 0.0 +P 4.845 4.845 4.845 0.0 0.0 0.0 +8 +Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.235 0.0 3.235 0.0 -0.0 -0.0 +In 0.0 3.235 3.235 0.0 0.0 0.0 +In 3.235 3.235 0.0 -0.0 0.0 0.0 +P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 +P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 +P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 +P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 +8 +Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24 0.0 3.24 0.0 -0.0 -0.0 +In 0.0 3.24 3.24 0.0 -0.0 0.0 +In 3.24 3.24 0.0 0.0 -0.0 0.0 +P 1.62 1.62 4.86 -0.0 0.0 -0.0 +P 4.86 1.62 1.62 -0.0 0.0 -0.0 +P 1.62 4.86 1.62 -0.0 0.0 -0.0 +P 4.86 4.86 4.86 -0.0 0.0 -0.0 +8 +Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.245 0.0 3.245 -0.0 -0.0 0.0 +In 0.0 3.245 3.245 0.0 -0.0 0.0 +In 3.245 3.245 0.0 -0.0 -0.0 -0.0 +P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 +P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 +P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 +P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 0.0 0.0 0.0 +In 0.0 3.25 3.25 -0.0 0.0 0.0 +In 3.25 3.25 0.0 0.0 0.0 -0.0 +P 1.625 1.625 4.875 -0.0 -0.0 -0.0 +P 4.875 1.625 1.625 -0.0 -0.0 -0.0 +P 1.625 4.875 1.625 -0.0 -0.0 -0.0 +P 4.875 4.875 4.875 -0.0 -0.0 -0.0 +8 +Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.255 0.0 3.255 0.0 0.0 0.0 +In 0.0 3.255 3.255 0.0 0.0 0.0 +In 3.255 3.255 0.0 0.0 0.0 0.0 +P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 +P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 +P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 +P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 -0.0 0.0 -0.0 +In 0.0 3.25 3.25 0.0 -0.0 0.0 +In 3.25 3.25 0.0 -0.0 0.0 0.0 +P 3.25 3.25 3.25 0.0 0.0 -0.0 +P 3.25 0.0 0.0 0.0 0.0 -0.0 +P 0.0 3.25 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 3.25 0.0 0.0 -0.0 +8 +Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.26 0.0 3.26 -0.0 -0.0 -0.0 +In 0.0 3.26 3.26 -0.0 -0.0 -0.0 +In 3.26 3.26 0.0 -0.0 0.0 -0.0 +P 1.63 1.63 4.89 0.0 0.0 0.0 +P 4.89 1.63 1.63 0.0 0.0 0.0 +P 1.63 4.89 1.63 0.0 0.0 0.0 +P 4.89 4.89 4.89 0.0 0.0 0.0 +8 +Lattice="6.53 0.0 0.0 0.0 6.53 0.0 0.0 0.0 6.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.9715572 stress="-107.13021 -0.0 -0.0 -0.0 -107.13021 0.0 -0.0 0.0 -107.13021" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.265 0.0 3.265 -0.0 -0.0 0.0 +In 0.0 3.265 3.265 -0.0 0.0 -0.0 +In 3.265 3.265 0.0 0.0 0.0 -0.0 +P 1.6325 1.6325 4.8975 0.0 -0.0 0.0 +P 4.8975 1.6325 1.6325 0.0 -0.0 0.0 +P 1.6325 4.8975 1.6325 0.0 -0.0 0.0 +P 4.8975 4.8975 4.8975 0.0 -0.0 0.0 +8 +Lattice="6.54 0.0 0.0 0.0 6.54 0.0 0.0 0.0 6.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.8858121 stress="-107.33184 -0.0 -0.0 -0.0 -107.33184 0.0 -0.0 0.0 -107.33184" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.27 0.0 3.27 0.0 -0.0 -0.0 +In 0.0 3.27 3.27 -0.0 0.0 0.0 +In 3.27 3.27 0.0 -0.0 0.0 -0.0 +P 1.635 1.635 4.905 0.0 -0.0 -0.0 +P 4.905 1.635 1.635 0.0 -0.0 -0.0 +P 1.635 4.905 1.635 0.0 -0.0 -0.0 +P 4.905 4.905 4.905 0.0 -0.0 -0.0 +8 +Lattice="6.55 0.0 0.0 0.0 6.55 0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.275 0.0 3.275 0.0 -0.0 0.0 +In 0.0 3.275 3.275 0.0 -0.0 0.0 +In 3.275 3.275 0.0 0.0 -0.0 0.0 +P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 +P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 +P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 +P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 +8 +Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.28 0.0 3.28 0.0 0.0 0.0 +In 0.0 3.28 3.28 -0.0 -0.0 -0.0 +In 3.28 3.28 0.0 0.0 -0.0 -0.0 +P 1.64 1.64 4.92 0.0 0.0 0.0 +P 4.92 1.64 1.64 0.0 0.0 0.0 +P 1.64 4.92 1.64 0.0 -0.0 0.0 +P 4.92 4.92 4.92 0.0 -0.0 0.0 +8 +Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.285 0.0 3.285 0.0 -0.0 -0.0 +In 0.0 3.285 3.285 -0.0 0.0 0.0 +In 3.285 3.285 0.0 -0.0 -0.0 0.0 +P 1.6425 1.6425 4.9275 0.0 0.0 0.0 +P 4.9275 1.6425 1.6425 0.0 0.0 0.0 +P 1.6425 4.9275 1.6425 0.0 0.0 0.0 +P 4.9275 4.9275 4.9275 0.0 0.0 0.0 +8 +Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.29 0.0 3.29 -0.0 0.0 0.0 +In 0.0 3.29 3.29 -0.0 -0.0 -0.0 +In 3.29 3.29 0.0 0.0 0.0 -0.0 +P 1.645 1.645 4.935 0.0 0.0 0.0 +P 4.935 1.645 1.645 0.0 0.0 0.0 +P 1.645 4.935 1.645 0.0 -0.0 0.0 +P 4.935 4.935 4.935 0.0 0.0 0.0 +8 +Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.295 0.0 3.295 0.0 0.0 0.0 +In 0.0 3.295 3.295 -0.0 0.0 0.0 +In 3.295 3.295 0.0 0.0 -0.0 0.0 +P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 +P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 +P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 +P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 0.0 -0.0 +In 3.3 3.3 0.0 0.0 0.0 0.0 +P 1.65 1.65 4.95 -0.0 0.0 -0.0 +P 4.95 1.65 1.65 -0.0 -0.0 -0.0 +P 1.65 4.95 1.65 -0.0 -0.0 -0.0 +P 4.95 4.95 4.95 -0.0 -0.0 -0.0 +8 +Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.305 0.0 3.305 0.0 -0.0 0.0 +In 0.0 3.305 3.305 -0.0 0.0 -0.0 +In 3.305 3.305 0.0 -0.0 0.0 0.0 +P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 +P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 +P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 +P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 -0.0 -0.0 +In 3.3 3.3 0.0 0.0 -0.0 0.0 +P 3.3 3.3 3.3 -0.0 -0.0 -0.0 +P 3.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.3 -0.0 -0.0 0.0 +8 +Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.31 0.0 3.31 -0.0 0.0 0.0 +In 0.0 3.31 3.31 -0.0 0.0 0.0 +In 3.31 3.31 0.0 0.0 0.0 0.0 +P 1.655 1.655 4.965 -0.0 -0.0 -0.0 +P 4.965 1.655 1.655 0.0 -0.0 -0.0 +P 1.655 4.965 1.655 -0.0 -0.0 -0.0 +P 4.965 4.965 4.965 -0.0 -0.0 -0.0 +8 +Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.315 0.0 3.315 -0.0 -0.0 -0.0 +In 0.0 3.315 3.315 -0.0 -0.0 0.0 +In 3.315 3.315 0.0 -0.0 0.0 -0.0 +P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 +P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 +P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 +P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 +8 +Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.32 0.0 3.32 -0.0 -0.0 0.0 +In 0.0 3.32 3.32 -0.0 -0.0 -0.0 +In 3.32 3.32 0.0 0.0 0.0 -0.0 +P 1.66 1.66 4.98 0.0 0.0 0.0 +P 4.98 1.66 1.66 0.0 0.0 0.0 +P 1.66 4.98 1.66 0.0 -0.0 0.0 +P 4.98 4.98 4.98 0.0 -0.0 0.0 +8 +Lattice="6.65 0.0 0.0 0.0 6.65 0.0 0.0 0.0 6.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.91794704 stress="-108.68729 0.0 -0.0 0.0 -108.68729 -0.0 -0.0 -0.0 -108.68729" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.325 0.0 3.325 -0.0 0.0 -0.0 +In 0.0 3.325 3.325 0.0 -0.0 -0.0 +In 3.325 3.325 0.0 -0.0 -0.0 0.0 +P 1.6625 1.6625 4.9875 0.0 0.0 -0.0 +P 4.9875 1.6625 1.6625 -0.0 0.0 -0.0 +P 1.6625 4.9875 1.6625 -0.0 0.0 -0.0 +P 4.9875 4.9875 4.9875 0.0 -0.0 -0.0 +8 +Lattice="6.66 0.0 0.0 0.0 6.66 0.0 0.0 0.0 6.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.82804203 stress="-108.6116 -0.0 -0.0 -0.0 -108.6116 -0.0 -0.0 -0.0 -108.6116" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.33 0.0 3.33 0.0 0.0 -0.0 +In 0.0 3.33 3.33 -0.0 0.0 -0.0 +In 3.33 3.33 0.0 -0.0 0.0 -0.0 +P 1.665 1.665 4.995 0.0 -0.0 0.0 +P 4.995 1.665 1.665 0.0 -0.0 0.0 +P 1.665 4.995 1.665 0.0 -0.0 0.0 +P 4.995 4.995 4.995 0.0 -0.0 0.0 +8 +Lattice="6.67 0.0 0.0 0.0 6.67 0.0 0.0 0.0 6.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.335 0.0 3.335 -0.0 -0.0 0.0 +In 0.0 3.335 3.335 -0.0 0.0 0.0 +In 3.335 3.335 0.0 0.0 0.0 0.0 +P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 +P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 +P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 +P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 +8 +Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.34 0.0 3.34 -0.0 0.0 -0.0 +In 0.0 3.34 3.34 0.0 -0.0 0.0 +In 3.34 3.34 0.0 0.0 0.0 -0.0 +P 1.67 1.67 5.01 -0.0 0.0 0.0 +P 5.01 1.67 1.67 -0.0 0.0 0.0 +P 1.67 5.01 1.67 -0.0 0.0 0.0 +P 5.01 5.01 5.01 -0.0 0.0 0.0 +8 +Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.345 0.0 3.345 -0.0 -0.0 0.0 +In 0.0 3.345 3.345 0.0 0.0 -0.0 +In 3.345 3.345 0.0 0.0 0.0 0.0 +P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 +P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 +P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 +P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.35 0.0 3.35 0.0 0.0 -0.0 +In 0.0 3.35 3.35 -0.0 -0.0 0.0 +In 3.35 3.35 0.0 -0.0 0.0 -0.0 +P 1.675 1.675 5.025 0.0 -0.0 0.0 +P 5.025 1.675 1.675 0.0 -0.0 0.0 +P 1.675 5.025 1.675 0.0 -0.0 0.0 +P 5.025 5.025 5.025 0.0 -0.0 0.0 +8 +Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.355 0.0 3.355 -0.0 -0.0 0.0 +In 0.0 3.355 3.355 -0.0 0.0 0.0 +In 3.355 3.355 0.0 -0.0 0.0 -0.0 +P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 +P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 +P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 +P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.35 0.0 3.35 0.0 -0.0 -0.0 +In 0.0 3.35 3.35 0.0 -0.0 -0.0 +In 3.35 3.35 0.0 -0.0 0.0 0.0 +P 3.35 3.35 3.35 0.0 0.0 0.0 +P 3.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.35 0.0 0.0 0.0 +8 +Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.36 0.0 3.36 -0.0 0.0 0.0 +In 0.0 3.36 3.36 -0.0 0.0 -0.0 +In 3.36 3.36 0.0 -0.0 -0.0 -0.0 +P 1.68 1.68 5.04 0.0 0.0 0.0 +P 5.04 1.68 1.68 0.0 -0.0 0.0 +P 1.68 5.04 1.68 0.0 0.0 0.0 +P 5.04 5.04 5.04 0.0 -0.0 0.0 +8 +Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.365 0.0 3.365 -0.0 0.0 0.0 +In 0.0 3.365 3.365 -0.0 -0.0 0.0 +In 3.365 3.365 0.0 0.0 -0.0 0.0 +P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 +P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 +P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 +P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 +8 +Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.37 0.0 3.37 0.0 0.0 0.0 +In 0.0 3.37 3.37 0.0 -0.0 0.0 +In 3.37 3.37 0.0 0.0 0.0 -0.0 +P 1.685 1.685 5.055 -0.0 0.0 -0.0 +P 5.055 1.685 1.685 0.0 -0.0 -0.0 +P 1.685 5.055 1.685 0.0 -0.0 -0.0 +P 5.055 5.055 5.055 -0.0 -0.0 -0.0 +8 +Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.375 0.0 3.375 0.0 -0.0 0.0 +In 0.0 3.375 3.375 -0.0 -0.0 -0.0 +In 3.375 3.375 0.0 0.0 0.0 0.0 +P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 +P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 +P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 +P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 +8 +Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.38 0.0 3.38 -0.0 0.0 -0.0 +In 0.0 3.38 3.38 -0.0 0.0 0.0 +In 3.38 3.38 0.0 -0.0 -0.0 -0.0 +P 1.69 1.69 5.07 0.0 -0.0 -0.0 +P 5.07 1.69 1.69 0.0 -0.0 0.0 +P 1.69 5.07 1.69 0.0 -0.0 -0.0 +P 5.07 5.07 5.07 0.0 -0.0 -0.0 +8 +Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.385 0.0 3.385 0.0 -0.0 0.0 +In 0.0 3.385 3.385 0.0 -0.0 0.0 +In 3.385 3.385 0.0 0.0 -0.0 -0.0 +P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 +P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 +P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 +P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 +8 +Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.39 0.0 3.39 0.0 -0.0 -0.0 +In 0.0 3.39 3.39 0.0 -0.0 0.0 +In 3.39 3.39 0.0 0.0 -0.0 0.0 +P 1.695 1.695 5.085 -0.0 0.0 -0.0 +P 5.085 1.695 1.695 -0.0 0.0 -0.0 +P 1.695 5.085 1.695 -0.0 0.0 -0.0 +P 5.085 5.085 5.085 -0.0 0.0 -0.0 +8 +Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.395 0.0 3.395 0.0 0.0 -0.0 +In 0.0 3.395 3.395 -0.0 0.0 -0.0 +In 3.395 3.395 0.0 0.0 -0.0 -0.0 +P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 +P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 +P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 +P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.4 0.0 3.4 -0.0 0.0 0.0 +In 0.0 3.4 3.4 -0.0 0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 1.7 1.7 5.1 0.0 -0.0 0.0 +P 5.1 1.7 1.7 0.0 -0.0 -0.0 +P 1.7 5.1 1.7 0.0 -0.0 -0.0 +P 5.1 5.1 5.1 0.0 -0.0 0.0 +8 +Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.405 0.0 3.405 0.0 -0.0 -0.0 +In 0.0 3.405 3.405 -0.0 -0.0 -0.0 +In 3.405 3.405 0.0 -0.0 0.0 -0.0 +P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 +P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 +P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 +P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.4 0.0 3.4 -0.0 -0.0 -0.0 +In 0.0 3.4 3.4 -0.0 -0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 3.4 3.4 3.4 -0.0 0.0 0.0 +P 3.4 0.0 0.0 -0.0 0.0 0.0 +P 0.0 3.4 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.4 0.0 0.0 0.0 +8 +Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.41 0.0 3.41 -0.0 -0.0 -0.0 +In 0.0 3.41 3.41 -0.0 0.0 -0.0 +In 3.41 3.41 0.0 -0.0 -0.0 -0.0 +P 1.705 1.705 5.115 0.0 0.0 0.0 +P 5.115 1.705 1.705 0.0 -0.0 0.0 +P 1.705 5.115 1.705 0.0 0.0 0.0 +P 5.115 5.115 5.115 0.0 -0.0 0.0 +8 +Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.415 0.0 3.415 -0.0 0.0 -0.0 +In 0.0 3.415 3.415 -0.0 0.0 -0.0 +In 3.415 3.415 0.0 0.0 0.0 -0.0 +P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 +P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 +P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 +P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 +8 +Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.42 0.0 3.42 0.0 0.0 -0.0 +In 0.0 3.42 3.42 0.0 -0.0 -0.0 +In 3.42 3.42 0.0 0.0 -0.0 0.0 +P 1.71 1.71 5.13 -0.0 0.0 -0.0 +P 5.13 1.71 1.71 -0.0 0.0 -0.0 +P 1.71 5.13 1.71 -0.0 -0.0 -0.0 +P 5.13 5.13 5.13 -0.0 -0.0 -0.0 +8 +Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.425 0.0 3.425 0.0 -0.0 0.0 +In 0.0 3.425 3.425 0.0 -0.0 0.0 +In 3.425 3.425 0.0 -0.0 -0.0 -0.0 +P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 +P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 +P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 +P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 +8 +Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.43 0.0 3.43 0.0 -0.0 -0.0 +In 0.0 3.43 3.43 0.0 -0.0 -0.0 +In 3.43 3.43 0.0 -0.0 0.0 -0.0 +P 1.715 1.715 5.145 0.0 -0.0 0.0 +P 5.145 1.715 1.715 0.0 -0.0 0.0 +P 1.715 5.145 1.715 0.0 -0.0 0.0 +P 5.145 5.145 5.145 0.0 -0.0 0.0 +8 +Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.435 0.0 3.435 -0.0 -0.0 0.0 +In 0.0 3.435 3.435 0.0 0.0 0.0 +In 3.435 3.435 0.0 0.0 0.0 0.0 +P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 +P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 +P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 +P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 +8 +Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.44 0.0 3.44 0.0 0.0 -0.0 +In 0.0 3.44 3.44 0.0 0.0 -0.0 +In 3.44 3.44 0.0 -0.0 -0.0 -0.0 +P 1.72 1.72 5.16 -0.0 0.0 0.0 +P 5.16 1.72 1.72 0.0 -0.0 0.0 +P 1.72 5.16 1.72 -0.0 0.0 -0.0 +P 5.16 5.16 5.16 -0.0 0.0 0.0 +8 +Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.445 0.0 3.445 0.0 -0.0 0.0 +In 0.0 3.445 3.445 0.0 -0.0 0.0 +In 3.445 3.445 0.0 0.0 -0.0 0.0 +P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 +P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 +P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 +P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 0.0 0.0 0.0 +In 0.0 3.45 3.45 -0.0 -0.0 -0.0 +In 3.45 3.45 0.0 0.0 0.0 0.0 +P 1.725 1.725 5.175 -0.0 0.0 -0.0 +P 5.175 1.725 1.725 -0.0 -0.0 -0.0 +P 1.725 5.175 1.725 -0.0 0.0 -0.0 +P 5.175 5.175 5.175 -0.0 -0.0 0.0 +8 +Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.455 0.0 3.455 -0.0 0.0 -0.0 +In 0.0 3.455 3.455 -0.0 0.0 0.0 +In 3.455 3.455 0.0 -0.0 -0.0 -0.0 +P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 +P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 +P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 +P 5.1825 5.1825 5.1825 0.0 0.0 0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 -0.0 -0.0 0.0 +In 0.0 3.45 3.45 -0.0 0.0 0.0 +In 3.45 3.45 0.0 -0.0 0.0 -0.0 +P 3.45 3.45 3.45 -0.0 0.0 -0.0 +P 3.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.45 0.0 0.0 -0.0 +8 +Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.46 0.0 3.46 -0.0 -0.0 0.0 +In 0.0 3.46 3.46 0.0 -0.0 0.0 +In 3.46 3.46 0.0 0.0 0.0 0.0 +P 1.73 1.73 5.19 -0.0 0.0 -0.0 +P 5.19 1.73 1.73 -0.0 0.0 -0.0 +P 1.73 5.19 1.73 -0.0 0.0 -0.0 +P 5.19 5.19 5.19 -0.0 0.0 -0.0 +8 +Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.465 0.0 3.465 0.0 -0.0 0.0 +In 0.0 3.465 3.465 0.0 -0.0 0.0 +In 3.465 3.465 0.0 0.0 -0.0 -0.0 +P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 +P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 +P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 +P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 +8 +Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.47 0.0 3.47 -0.0 0.0 -0.0 +In 0.0 3.47 3.47 -0.0 0.0 -0.0 +In 3.47 3.47 0.0 0.0 0.0 0.0 +P 1.735 1.735 5.205 0.0 -0.0 0.0 +P 5.205 1.735 1.735 -0.0 -0.0 0.0 +P 1.735 5.205 1.735 -0.0 -0.0 0.0 +P 5.205 5.205 5.205 -0.0 -0.0 -0.0 +8 +Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.475 0.0 3.475 -0.0 -0.0 0.0 +In 0.0 3.475 3.475 0.0 -0.0 -0.0 +In 3.475 3.475 0.0 -0.0 0.0 0.0 +P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 +P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 +P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 +P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 +8 +Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.48 0.0 3.48 -0.0 0.0 0.0 +In 0.0 3.48 3.48 -0.0 0.0 0.0 +In 3.48 3.48 0.0 0.0 -0.0 0.0 +P 1.74 1.74 5.22 -0.0 -0.0 -0.0 +P 5.22 1.74 1.74 -0.0 0.0 -0.0 +P 1.74 5.22 1.74 -0.0 -0.0 -0.0 +P 5.22 5.22 5.22 -0.0 0.0 -0.0 +8 +Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.485 0.0 3.485 0.0 -0.0 0.0 +In 0.0 3.485 3.485 0.0 -0.0 0.0 +In 3.485 3.485 0.0 0.0 -0.0 0.0 +P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 +P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 +P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 +P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 +8 +Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.49 0.0 3.49 0.0 -0.0 0.0 +In 0.0 3.49 3.49 0.0 -0.0 0.0 +In 3.49 3.49 0.0 -0.0 -0.0 0.0 +P 1.745 1.745 5.235 -0.0 0.0 -0.0 +P 5.235 1.745 1.745 -0.0 0.0 -0.0 +P 1.745 5.235 1.745 -0.0 0.0 -0.0 +P 5.235 5.235 5.235 -0.0 0.0 -0.0 +8 +Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.495 0.0 3.495 -0.0 -0.0 -0.0 +In 0.0 3.495 3.495 -0.0 -0.0 -0.0 +In 3.495 3.495 0.0 -0.0 0.0 -0.0 +P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 +P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 +P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 +P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 +8 +Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.2 0.0 2.2 -0.0 0.0 0.0 +In 0.0 2.2 2.2 0.0 -0.0 0.0 +In 2.2 2.2 0.0 -0.0 -0.0 -0.0 +P 2.2 2.2 2.2 0.0 0.0 0.0 +P 2.2 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.2 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.2 -0.0 0.0 0.0 +8 +Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.25 0.0 2.25 0.0 0.0 0.0 +In 0.0 2.25 2.25 0.0 -0.0 0.0 +In 2.25 2.25 0.0 -0.0 -0.0 -0.0 +P 2.25 2.25 2.25 0.0 0.0 0.0 +P 2.25 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.25 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.25 0.0 0.0 0.0 +8 +Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.3 0.0 2.3 0.0 -0.0 0.0 +In 0.0 2.3 2.3 0.0 -0.0 -0.0 +In 2.3 2.3 0.0 -0.0 0.0 -0.0 +P 2.3 2.3 2.3 -0.0 -0.0 -0.0 +P 2.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.3 -0.0 -0.0 -0.0 +8 +Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.35 0.0 2.35 0.0 -0.0 -0.0 +In 0.0 2.35 2.35 -0.0 0.0 -0.0 +In 2.35 2.35 0.0 0.0 -0.0 -0.0 +P 2.35 2.35 2.35 0.0 -0.0 0.0 +P 2.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.35 0.0 0.0 0.0 +8 +Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.37 0.0 2.37 -0.0 0.0 -0.0 +In 0.0 2.37 2.37 -0.0 0.0 -0.0 +In 2.37 2.37 0.0 -0.0 -0.0 -0.0 +P 1.185 1.185 3.555 0.0 0.0 0.0 +P 3.555 1.185 1.185 0.0 0.0 0.0 +P 1.185 3.555 1.185 0.0 0.0 0.0 +P 3.555 3.555 3.555 0.0 0.0 0.0 +8 +Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.375 0.0 2.375 0.0 0.0 -0.0 +In 0.0 2.375 2.375 -0.0 -0.0 -0.0 +In 2.375 2.375 0.0 -0.0 -0.0 0.0 +P 1.1875 1.1875 3.5625 0.0 0.0 0.0 +P 3.5625 1.1875 1.1875 0.0 0.0 0.0 +P 1.1875 3.5625 1.1875 0.0 0.0 0.0 +P 3.5625 3.5625 3.5625 0.0 0.0 0.0 +8 +Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.38 0.0 2.38 0.0 -0.0 0.0 +In 0.0 2.38 2.38 0.0 0.0 0.0 +In 2.38 2.38 0.0 0.0 0.0 0.0 +P 1.19 1.19 3.57 -0.0 -0.0 -0.0 +P 3.57 1.19 1.19 -0.0 -0.0 -0.0 +P 1.19 3.57 1.19 -0.0 -0.0 -0.0 +P 3.57 3.57 3.57 -0.0 -0.0 -0.0 +8 +Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.385 0.0 2.385 0.0 -0.0 0.0 +In 0.0 2.385 2.385 -0.0 -0.0 0.0 +In 2.385 2.385 0.0 0.0 -0.0 0.0 +P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 +P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 +P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 +P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 +8 +Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.39 0.0 2.39 -0.0 -0.0 0.0 +In 0.0 2.39 2.39 0.0 -0.0 -0.0 +In 2.39 2.39 0.0 0.0 0.0 -0.0 +P 1.195 1.195 3.585 -0.0 0.0 0.0 +P 3.585 1.195 1.195 -0.0 0.0 0.0 +P 1.195 3.585 1.195 -0.0 0.0 0.0 +P 3.585 3.585 3.585 -0.0 0.0 0.0 +8 +Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.395 0.0 2.395 0.0 -0.0 -0.0 +In 0.0 2.395 2.395 0.0 0.0 0.0 +In 2.395 2.395 0.0 -0.0 -0.0 0.0 +P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 +P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 +P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 +P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.4 0.0 2.4 0.0 -0.0 0.0 +In 0.0 2.4 2.4 0.0 -0.0 -0.0 +In 2.4 2.4 0.0 0.0 0.0 0.0 +P 1.2 1.2 3.6 -0.0 0.0 -0.0 +P 3.6 1.2 1.2 -0.0 0.0 -0.0 +P 1.2 3.6 1.2 -0.0 0.0 -0.0 +P 3.6 3.6 3.6 -0.0 0.0 -0.0 +8 +Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.405 0.0 2.405 0.0 -0.0 0.0 +In 0.0 2.405 2.405 -0.0 0.0 0.0 +In 2.405 2.405 0.0 0.0 0.0 0.0 +P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 +P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 +P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 +P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.4 0.0 2.4 0.0 -0.0 -0.0 +In 0.0 2.4 2.4 0.0 -0.0 0.0 +In 2.4 2.4 0.0 -0.0 0.0 0.0 +P 2.4 2.4 2.4 0.0 0.0 -0.0 +P 2.4 0.0 0.0 0.0 -0.0 0.0 +P 0.0 2.4 0.0 0.0 -0.0 0.0 +P 0.0 0.0 2.4 0.0 0.0 0.0 +8 +Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.41 0.0 2.41 0.0 0.0 0.0 +In 0.0 2.41 2.41 0.0 -0.0 0.0 +In 2.41 2.41 0.0 0.0 0.0 0.0 +P 1.205 1.205 3.615 -0.0 -0.0 -0.0 +P 3.615 1.205 1.205 -0.0 0.0 -0.0 +P 1.205 3.615 1.205 -0.0 -0.0 -0.0 +P 3.615 3.615 3.615 -0.0 -0.0 -0.0 +8 +Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.415 0.0 2.415 0.0 0.0 -0.0 +In 0.0 2.415 2.415 -0.0 0.0 0.0 +In 2.415 2.415 0.0 0.0 -0.0 0.0 +P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 +P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 +P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 +P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 +8 +Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.42 0.0 2.42 0.0 -0.0 0.0 +In 0.0 2.42 2.42 0.0 -0.0 0.0 +In 2.42 2.42 0.0 -0.0 0.0 -0.0 +P 1.21 1.21 3.63 -0.0 -0.0 -0.0 +P 3.63 1.21 1.21 -0.0 -0.0 -0.0 +P 1.21 3.63 1.21 -0.0 0.0 -0.0 +P 3.63 3.63 3.63 -0.0 -0.0 -0.0 +8 +Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.425 0.0 2.425 -0.0 -0.0 0.0 +In 0.0 2.425 2.425 -0.0 0.0 -0.0 +In 2.425 2.425 0.0 0.0 -0.0 0.0 +P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 +P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 +P 1.2125 3.6375 1.2125 0.0 0.0 0.0 +P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 +8 +Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.43 0.0 2.43 0.0 -0.0 0.0 +In 0.0 2.43 2.43 0.0 0.0 0.0 +In 2.43 2.43 0.0 0.0 0.0 -0.0 +P 1.215 1.215 3.645 -0.0 -0.0 -0.0 +P 3.645 1.215 1.215 -0.0 -0.0 -0.0 +P 1.215 3.645 1.215 -0.0 -0.0 -0.0 +P 3.645 3.645 3.645 -0.0 -0.0 -0.0 +8 +Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.435 0.0 2.435 -0.0 -0.0 0.0 +In 0.0 2.435 2.435 0.0 -0.0 0.0 +In 2.435 2.435 0.0 -0.0 0.0 -0.0 +P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 +P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 +P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 +P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 +8 +Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.44 0.0 2.44 -0.0 -0.0 0.0 +In 0.0 2.44 2.44 -0.0 0.0 0.0 +In 2.44 2.44 0.0 0.0 0.0 -0.0 +P 1.22 1.22 3.66 -0.0 -0.0 0.0 +P 3.66 1.22 1.22 -0.0 -0.0 0.0 +P 1.22 3.66 1.22 -0.0 -0.0 0.0 +P 3.66 3.66 3.66 -0.0 -0.0 0.0 +8 +Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.445 0.0 2.445 -0.0 -0.0 -0.0 +In 0.0 2.445 2.445 0.0 -0.0 -0.0 +In 2.445 2.445 0.0 0.0 0.0 -0.0 +P 1.2225 1.2225 3.6675 0.0 0.0 0.0 +P 3.6675 1.2225 1.2225 0.0 0.0 0.0 +P 1.2225 3.6675 1.2225 0.0 0.0 0.0 +P 3.6675 3.6675 3.6675 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.45 0.0 2.45 0.0 0.0 0.0 +In 0.0 2.45 2.45 0.0 -0.0 0.0 +In 2.45 2.45 0.0 0.0 -0.0 0.0 +P 1.225 1.225 3.675 -0.0 0.0 -0.0 +P 3.675 1.225 1.225 -0.0 0.0 -0.0 +P 1.225 3.675 1.225 -0.0 0.0 -0.0 +P 3.675 3.675 3.675 -0.0 0.0 -0.0 +8 +Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.455 0.0 2.455 0.0 -0.0 -0.0 +In 0.0 2.455 2.455 0.0 0.0 -0.0 +In 2.455 2.455 0.0 -0.0 -0.0 0.0 +P 1.2275 1.2275 3.6825 0.0 0.0 0.0 +P 3.6825 1.2275 1.2275 0.0 0.0 0.0 +P 1.2275 3.6825 1.2275 0.0 0.0 0.0 +P 3.6825 3.6825 3.6825 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.45 0.0 2.45 0.0 -0.0 -0.0 +In 0.0 2.45 2.45 0.0 0.0 0.0 +In 2.45 2.45 0.0 -0.0 -0.0 0.0 +P 2.45 2.45 2.45 -0.0 -0.0 -0.0 +P 2.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 2.45 -0.0 0.0 -0.0 +8 +Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.46 0.0 2.46 -0.0 0.0 0.0 +In 0.0 2.46 2.46 -0.0 0.0 -0.0 +In 2.46 2.46 0.0 -0.0 -0.0 0.0 +P 1.23 1.23 3.69 -0.0 -0.0 -0.0 +P 3.69 1.23 1.23 -0.0 -0.0 -0.0 +P 1.23 3.69 1.23 -0.0 -0.0 -0.0 +P 3.69 3.69 3.69 -0.0 -0.0 -0.0 +8 +Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.465 0.0 2.465 -0.0 0.0 -0.0 +In 0.0 2.465 2.465 -0.0 0.0 -0.0 +In 2.465 2.465 0.0 -0.0 -0.0 -0.0 +P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 +P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 +P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 +P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 +8 +Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.47 0.0 2.47 -0.0 -0.0 -0.0 +In 0.0 2.47 2.47 -0.0 0.0 -0.0 +In 2.47 2.47 0.0 -0.0 0.0 -0.0 +P 1.235 1.235 3.705 0.0 -0.0 0.0 +P 3.705 1.235 1.235 0.0 0.0 0.0 +P 1.235 3.705 1.235 0.0 0.0 0.0 +P 3.705 3.705 3.705 0.0 -0.0 0.0 +8 +Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.475 0.0 2.475 -0.0 -0.0 0.0 +In 0.0 2.475 2.475 0.0 0.0 -0.0 +In 2.475 2.475 0.0 -0.0 -0.0 -0.0 +P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 +P 3.7125 1.2375 1.2375 0.0 0.0 0.0 +P 1.2375 3.7125 1.2375 0.0 0.0 0.0 +P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 +8 +Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.48 0.0 2.48 0.0 -0.0 0.0 +In 0.0 2.48 2.48 0.0 -0.0 -0.0 +In 2.48 2.48 0.0 0.0 -0.0 -0.0 +P 1.24 1.24 3.72 0.0 0.0 0.0 +P 3.72 1.24 1.24 -0.0 0.0 -0.0 +P 1.24 3.72 1.24 -0.0 0.0 -0.0 +P 3.72 3.72 3.72 -0.0 0.0 -0.0 +8 +Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.485 0.0 2.485 0.0 -0.0 0.0 +In 0.0 2.485 2.485 0.0 -0.0 0.0 +In 2.485 2.485 0.0 -0.0 -0.0 -0.0 +P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 +P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 +P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 +P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 +8 +Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.49 0.0 2.49 0.0 0.0 0.0 +In 0.0 2.49 2.49 -0.0 0.0 0.0 +In 2.49 2.49 0.0 0.0 -0.0 0.0 +P 1.245 1.245 3.735 -0.0 -0.0 -0.0 +P 3.735 1.245 1.245 -0.0 0.0 -0.0 +P 1.245 3.735 1.245 -0.0 -0.0 -0.0 +P 3.735 3.735 3.735 -0.0 -0.0 -0.0 +8 +Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.495 0.0 2.495 -0.0 0.0 0.0 +In 0.0 2.495 2.495 -0.0 -0.0 -0.0 +In 2.495 2.495 0.0 0.0 0.0 -0.0 +P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 +P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 +P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 +P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz new file mode 100644 index 0000000000..71ff7ddfc1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz @@ -0,0 +1,3460 @@ +8 +Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" +In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 +In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 +In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 +In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 +P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 +P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 +P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 +P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 +8 +Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" +In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 +In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 +In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 +In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 +P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 +P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 +P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 +P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 +8 +Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" +In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 +In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 +In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 +In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 +P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 +P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 +P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 +P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 +8 +Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" +In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 +In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 +In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 +In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 +P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 +P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 +P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 +P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 +8 +Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" +In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 +In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 +In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 +In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 +P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 +P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 +P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 +P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 +8 +Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" +In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 +In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 +In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 +In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 +P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 +P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 +P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 +P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 +8 +Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" +In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 +In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 +In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 +In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 +P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 +P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 +P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 +P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 +8 +Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" +In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 +In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 +In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 +In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 +P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 +P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 +P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 +P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 +8 +Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" +In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 +In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 +In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 +In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 +P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 +P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 +P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 +P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 +8 +Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" +In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 +In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 +In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 +In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 +P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 +P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 +P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 +P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 +8 +Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" +In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 +In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 +In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 +In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 +P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 +P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 +P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 +P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 +8 +Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" +In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 +In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 +In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 +In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 +P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 +P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 +P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 +P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 +8 +Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" +In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 +In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 +In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 +In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 +P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 +P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 +P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 +P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 +8 +Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" +In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 +In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 +In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 +In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 +P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 +P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 +P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 +P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 +8 +Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" +In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 +In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 +In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 +In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 +P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 +P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 +P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 +P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 +8 +Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" +In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 +In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 +In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 +In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 +P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 +P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 +P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 +P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 +8 +Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" +In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 +In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 +In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 +In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 +P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 +P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 +P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 +P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 +8 +Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" +In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 +In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 +In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 +In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 +P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 +P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 +P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 +P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 +8 +Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" +In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 +In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 +In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 +In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 +P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 +P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 +P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 +P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 +8 +Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" +In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 +In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 +In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 +In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 +P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 +P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 +P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 +P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 +8 +Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" +In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 +In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 +In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 +In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 +P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 +P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 +P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 +P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 +8 +Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" +In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 +In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 +In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 +In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 +P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 +P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 +P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 +P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 +8 +Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" +In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 +In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 +In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 +In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 +P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 +P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 +P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 +P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 +8 +Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" +In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 +In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 +In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 +In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 +P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 +P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 +P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 +P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 +8 +Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" +In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 +In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 +In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 +In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 +P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 +P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 +P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 +P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 +8 +Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" +In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 +In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 +In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 +In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 +P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 +P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 +P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 +P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 +8 +Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" +In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 +In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 +In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 +In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 +P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 +P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 +P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 +P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 +8 +Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" +In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 +In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 +In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 +In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 +P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 +P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 +P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 +P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 +8 +Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" +In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 +In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 +In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 +In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 +P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 +P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 +P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 +P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 +8 +Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" +In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 +In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 +In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 +In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 +P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 +P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 +P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 +P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 +8 +Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" +In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 +In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 +In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 +In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 +P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 +P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 +P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 +P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 +8 +Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" +In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 +In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 +In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 +In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 +P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 +P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 +P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 +P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 +8 +Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" +In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 +In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 +In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 +In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 +P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 +P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 +P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 +P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 +8 +Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" +In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 +In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 +In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 +In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 +P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 +P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 +P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 +P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 +8 +Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" +In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 +In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 +In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 +In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 +P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 +P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 +P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 +P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 +8 +Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" +In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 +In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 +In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 +In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 +P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 +P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 +P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 +P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 +8 +Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" +In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 +In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 +In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 +In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 +P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 +P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 +P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 +P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 +8 +Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" +In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 +In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 +In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 +In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 +P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 +P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 +P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 +P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 +8 +Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" +In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 +In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 +In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 +In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 +P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 +P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 +P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 +P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 +8 +Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" +In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 +In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 +In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 +In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 +P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 +P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 +P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 +P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 +8 +Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" +In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 +In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 +In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 +In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 +P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 +P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 +P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 +P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 +8 +Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" +In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 +In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 +In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 +In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 +P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 +P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 +P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 +P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 +8 +Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" +In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 +In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 +In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 +In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 +P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 +P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 +P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 +P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 +8 +Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" +In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 +In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 +In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 +In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 +P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 +P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 +P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 +P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 +8 +Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" +In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 +In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 +In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 +In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 +P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 +P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 +P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 +P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 +8 +Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" +In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 +In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 +In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 +In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 +P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 +P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 +P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 +P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 +8 +Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" +In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 +In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 +In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 +In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 +P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 +P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 +P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 +P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 +8 +Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" +In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 +In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 +In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 +In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 +P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 +P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 +P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 +P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 +8 +Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" +In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 +In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 +In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 +In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 +P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 +P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 +P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 +P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 +8 +Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" +In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 +In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 +In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 +In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 +P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 +P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 +P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 +P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 +8 +Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" +In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 +In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 +In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 +In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 +P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 +P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 +P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 +P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 +8 +Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" +In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 +In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 +In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 +In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 +P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 +P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 +P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 +P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 +8 +Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" +In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 +In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 +In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 +In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 +P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 +P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 +P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 +P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 +8 +Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" +In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 +In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 +In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 +In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 +P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 +P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 +P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 +P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 +8 +Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" +In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 +In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 +In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 +In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 +P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 +P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 +P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 +P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 +8 +Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" +In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 +In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 +In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 +In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 +P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 +P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 +P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 +P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 +8 +Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" +In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 +In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 +In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 +In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 +P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 +P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 +P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 +P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 +8 +Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" +In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 +In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 +In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 +In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 +P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 +P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 +P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 +P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 +8 +Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" +In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 +In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 +In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 +In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 +P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 +P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 +P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 +P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 +8 +Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" +In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 +In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 +In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 +In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 +P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 +P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 +P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 +P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 +8 +Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" +In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 +In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 +In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 +In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 +P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 +P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 +P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 +P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 +8 +Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" +In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 +In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 +In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 +In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 +P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 +P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 +P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 +P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 +8 +Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" +In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 +In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 +In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 +In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 +P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 +P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 +P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 +P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 +8 +Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" +In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 +In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 +In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 +In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 +P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 +P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 +P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 +P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 +8 +Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" +In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 +In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 +In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 +In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 +P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 +P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 +P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 +P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 +8 +Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" +In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 +In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 +In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 +In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 +P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 +P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 +P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 +P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 +8 +Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" +In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 +In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 +In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 +In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 +P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 +P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 +P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 +P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 +8 +Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" +In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 +In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 +In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 +In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 +P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 +P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 +P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 +P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 +8 +Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" +In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 +In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 +In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 +In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 +P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 +P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 +P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 +P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 +8 +Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" +In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 +In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 +In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 +In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 +P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 +P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 +P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 +P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 +8 +Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" +In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 +In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 +In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 +In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 +P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 +P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 +P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 +P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 +8 +Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" +In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 +In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 +In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 +In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 +P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 +P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 +P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 +P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 +8 +Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" +In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 +In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 +In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 +In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 +P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 +P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 +P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 +P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 +8 +Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" +In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 +In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 +In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 +In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 +P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 +P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 +P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 +P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 +8 +Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" +In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 +In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 +In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 +In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 +P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 +P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 +P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 +P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 +8 +Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" +In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 +In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 +In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 +In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 +P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 +P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 +P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 +P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 +8 +Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" +In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 +In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 +In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 +In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 +P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 +P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 +P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 +P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 +8 +Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" +In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 +In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 +In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 +In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 +P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 +P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 +P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 +P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 +8 +Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" +In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 +In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 +In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 +In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 +P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 +P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 +P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 +P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 +8 +Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" +In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 +In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 +In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 +In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 +P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 +P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 +P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 +P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 +8 +Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" +In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 +In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 +In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 +In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 +P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 +P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 +P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 +P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 +8 +Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" +In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 +In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 +In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 +In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 +P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 +P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 +P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 +P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 +8 +Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" +In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 +In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 +In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 +In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 +P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 +P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 +P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 +P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 +8 +Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" +In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 +In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 +In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 +In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 +P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 +P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 +P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 +P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 +8 +Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" +In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 +In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 +In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 +In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 +P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 +P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 +P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 +P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 +8 +Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" +In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 +In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 +In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 +In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 +P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 +P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 +P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 +P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 +8 +Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" +In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 +In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 +In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 +In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 +P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 +P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 +P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 +P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 +8 +Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" +In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 +In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 +In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 +In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 +P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 +P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 +P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 +P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 +8 +Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" +In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 +In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 +In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 +In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 +P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 +P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 +P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 +P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 +8 +Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" +In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 +In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 +In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 +In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 +P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 +P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 +P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 +P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 +8 +Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" +In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 +In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 +In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 +In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 +P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 +P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 +P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 +P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 +8 +Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" +In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 +In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 +In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 +In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 +P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 +P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 +P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 +P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 +8 +Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" +In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 +In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 +In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 +In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 +P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 +P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 +P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 +P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 +8 +Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" +In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 +In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 +In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 +In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 +P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 +P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 +P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 +P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 +8 +Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" +In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 +In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 +In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 +In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 +P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 +P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 +P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 +P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 +8 +Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" +In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 +In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 +In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 +In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 +P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 +P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 +P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 +P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 +8 +Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" +In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 +In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 +In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 +In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 +P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 +P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 +P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 +P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 +8 +Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" +In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 +In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 +In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 +In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 +P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 +P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 +P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 +P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 +8 +Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" +In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 +In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 +In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 +In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 +P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 +P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 +P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 +P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 +8 +Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" +In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 +In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 +In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 +In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 +P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 +P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 +P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 +P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 +8 +Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" +In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 +In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 +In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 +In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 +P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 +P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 +P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 +P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 +8 +Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" +In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 +In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 +In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 +In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 +P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 +P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 +P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 +P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 +8 +Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" +In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 +In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 +In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 +In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 +P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 +P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 +P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 +P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 +8 +Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" +In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 +In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 +In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 +In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 +P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 +P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 +P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 +P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 +8 +Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" +In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 +In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 +In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 +In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 +P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 +P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 +P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 +P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 +8 +Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" +In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 +In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 +In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 +In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 +P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 +P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 +P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 +P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 +8 +Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" +In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 +In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 +In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 +In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 +P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 +P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 +P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 +P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 +8 +Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" +In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 +In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 +In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 +In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 +P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 +P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 +P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 +P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 +8 +Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" +In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 +In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 +In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 +In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 +P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 +P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 +P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 +P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 +8 +Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" +In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 +In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 +In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 +In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 +P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 +P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 +P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 +P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 +8 +Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" +In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 +In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 +In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 +In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 +P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 +P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 +P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 +P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 +8 +Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" +In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 +In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 +In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 +In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 +P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 +P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 +P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 +P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 +8 +Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" +In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 +In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 +In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 +In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 +P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 +P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 +P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 +P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 +8 +Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" +In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 +In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 +In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 +In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 +P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 +P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 +P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 +P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 +8 +Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" +In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 +In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 +In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 +In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 +P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 +P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 +P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 +P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 +8 +Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" +In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 +In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 +In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 +In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 +P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 +P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 +P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 +P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 +8 +Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" +In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 +In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 +In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 +In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 +P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 +P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 +P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 +P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 +8 +Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" +In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 +In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 +In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 +In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 +P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 +P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 +P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 +P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 +8 +Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" +In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 +In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 +In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 +In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 +P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 +P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 +P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 +P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 +8 +Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" +In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 +In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 +In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 +In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 +P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 +P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 +P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 +P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 +8 +Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" +In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 +In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 +In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 +In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 +P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 +P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 +P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 +P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 +8 +Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" +In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 +In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 +In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 +In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 +P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 +P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 +P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 +P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 +8 +Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" +In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 +In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 +In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 +In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 +P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 +P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 +P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 +P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 +8 +Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" +In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 +In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 +In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 +In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 +P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 +P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 +P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 +P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 +8 +Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" +In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 +In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 +In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 +In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 +P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 +P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 +P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 +P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 +8 +Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" +In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 +In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 +In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 +In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 +P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 +P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 +P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 +P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 +8 +Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" +In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 +In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 +In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 +In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 +P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 +P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 +P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 +P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 +8 +Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" +In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 +In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 +In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 +In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 +P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 +P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 +P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 +P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 +8 +Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" +In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 +In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 +In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 +In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 +P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 +P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 +P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 +P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 +8 +Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" +In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 +In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 +In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 +In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 +P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 +P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 +P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 +P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 +8 +Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" +In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 +In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 +In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 +In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 +P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 +P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 +P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 +P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 +8 +Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" +In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 +In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 +In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 +In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 +P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 +P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 +P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 +P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 +8 +Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" +In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 +In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 +In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 +In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 +P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 +P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 +P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 +P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 +8 +Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" +In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 +In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 +In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 +In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 +P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 +P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 +P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 +P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 +8 +Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" +In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 +In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 +In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 +In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 +P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 +P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 +P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 +P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 +8 +Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" +In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 +In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 +In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 +In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 +P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 +P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 +P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 +P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 +8 +Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" +In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 +In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 +In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 +In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 +P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 +P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 +P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 +P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 +8 +Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" +In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 +In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 +In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 +In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 +P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 +P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 +P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 +P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 +8 +Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" +In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 +In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 +In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 +In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 +P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 +P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 +P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 +P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 +8 +Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" +In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 +In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 +In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 +In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 +P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 +P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 +P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 +P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 +8 +Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" +In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 +In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 +In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 +In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 +P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 +P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 +P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 +P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 +8 +Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" +In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 +In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 +In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 +In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 +P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 +P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 +P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 +P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 +8 +Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" +In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 +In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 +In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 +In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 +P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 +P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 +P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 +P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 +8 +Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" +In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 +In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 +In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 +In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 +P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 +P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 +P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 +P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 +8 +Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" +In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 +In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 +In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 +In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 +P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 +P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 +P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 +P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 +8 +Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" +In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 +In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 +In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 +In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 +P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 +P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 +P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 +P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 +8 +Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" +In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 +In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 +In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 +In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 +P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 +P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 +P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 +P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 +8 +Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" +In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 +In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 +In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 +In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 +P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 +P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 +P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 +P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 +8 +Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" +In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 +In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 +In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 +In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 +P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 +P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 +P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 +P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 +8 +Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" +In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 +In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 +In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 +In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 +P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 +P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 +P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 +P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 +8 +Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" +In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 +In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 +In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 +In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 +P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 +P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 +P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 +P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 +8 +Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" +In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 +In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 +In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 +In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 +P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 +P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 +P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 +P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 +8 +Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" +In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 +In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 +In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 +In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 +P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 +P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 +P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 +P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 +8 +Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" +In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 +In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 +In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 +In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 +P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 +P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 +P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 +P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 +8 +Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" +In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 +In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 +In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 +In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 +P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 +P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 +P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 +P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 +8 +Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" +In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 +In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 +In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 +In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 +P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 +P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 +P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 +P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 +8 +Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" +In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 +In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 +In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 +In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 +P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 +P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 +P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 +P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 +8 +Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" +In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 +In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 +In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 +In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 +P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 +P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 +P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 +P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 +8 +Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" +In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 +In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 +In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 +In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 +P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 +P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 +P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 +P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 +8 +Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" +In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 +In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 +In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 +In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 +P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 +P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 +P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 +P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 +8 +Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" +In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 +In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 +In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 +In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 +P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 +P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 +P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 +P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 +8 +Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" +In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 +In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 +In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 +In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 +P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 +P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 +P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 +P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 +8 +Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" +In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 +In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 +In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 +In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 +P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 +P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 +P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 +P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 +8 +Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" +In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 +In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 +In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 +In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 +P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 +P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 +P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 +P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 +8 +Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" +In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 +In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 +In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 +In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 +P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 +P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 +P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 +P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 +8 +Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" +In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 +In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 +In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 +In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 +P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 +P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 +P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 +P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 +8 +Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" +In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 +In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 +In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 +In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 +P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 +P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 +P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 +P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 +8 +Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" +In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 +In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 +In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 +In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 +P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 +P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 +P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 +P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 +8 +Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" +In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 +In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 +In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 +In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 +P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 +P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 +P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 +P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 +8 +Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" +In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 +In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 +In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 +In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 +P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 +P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 +P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 +P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 +8 +Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" +In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 +In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 +In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 +In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 +P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 +P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 +P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 +P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 +8 +Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" +In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 +In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 +In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 +In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 +P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 +P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 +P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 +P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 +8 +Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" +In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 +In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 +In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 +In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 +P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 +P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 +P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 +P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 +8 +Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" +In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 +In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 +In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 +In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 +P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 +P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 +P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 +P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 +8 +Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" +In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 +In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 +In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 +In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 +P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 +P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 +P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 +P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 +8 +Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" +In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 +In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 +In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 +In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 +P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 +P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 +P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 +P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 +8 +Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" +In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 +In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 +In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 +In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 +P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 +P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 +P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 +P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 +8 +Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" +In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 +In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 +In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 +In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 +P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 +P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 +P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 +P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 +8 +Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" +In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 +In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 +In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 +In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 +P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 +P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 +P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 +P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 +8 +Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" +In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 +In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 +In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 +In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 +P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 +P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 +P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 +P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 +8 +Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" +In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 +In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 +In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 +In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 +P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 +P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 +P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 +P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 +8 +Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" +In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 +In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 +In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 +In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 +P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 +P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 +P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 +P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 +8 +Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" +In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 +In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 +In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 +In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 +P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 +P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 +P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 +P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 +8 +Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" +In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 +In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 +In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 +In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 +P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 +P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 +P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 +P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 +8 +Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" +In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 +In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 +In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 +In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 +P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 +P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 +P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 +P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 +8 +Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" +In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 +In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 +In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 +In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 +P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 +P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 +P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 +P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 +8 +Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" +In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 +In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 +In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 +In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 +P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 +P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 +P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 +P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 +8 +Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" +In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 +In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 +In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 +In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 +P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 +P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 +P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 +P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 +8 +Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" +In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 +In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 +In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 +In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 +P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 +P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 +P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 +P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 +8 +Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" +In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 +In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 +In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 +In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 +P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 +P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 +P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 +P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 +8 +Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" +In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 +In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 +In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 +In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 +P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 +P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 +P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 +P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 +8 +Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" +In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 +In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 +In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 +In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 +P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 +P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 +P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 +P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 +8 +Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" +In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 +In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 +In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 +In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 +P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 +P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 +P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 +P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 +8 +Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" +In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 +In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 +In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 +In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 +P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 +P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 +P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 +P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 +8 +Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" +In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 +In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 +In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 +In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 +P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 +P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 +P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 +P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 +8 +Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" +In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 +In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 +In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 +In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 +P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 +P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 +P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 +P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 +8 +Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" +In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 +In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 +In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 +In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 +P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 +P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 +P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 +P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 +8 +Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" +In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 +In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 +In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 +In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 +P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 +P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 +P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 +P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 +8 +Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" +In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 +In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 +In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 +In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 +P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 +P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 +P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 +P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 +8 +Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" +In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 +In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 +In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 +In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 +P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 +P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 +P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 +P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 +8 +Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" +In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 +In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 +In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 +In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 +P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 +P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 +P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 +P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 +8 +Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" +In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 +In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 +In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 +In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 +P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 +P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 +P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 +P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 +8 +Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" +In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 +In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 +In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 +In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 +P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 +P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 +P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 +P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 +8 +Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" +In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 +In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 +In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 +In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 +P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 +P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 +P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 +P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 +8 +Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" +In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 +In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 +In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 +In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 +P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 +P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 +P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 +P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 +8 +Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" +In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 +In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 +In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 +In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 +P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 +P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 +P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 +P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 +8 +Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" +In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 +In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 +In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 +In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 +P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 +P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 +P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 +P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 +8 +Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" +In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 +In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 +In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 +In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 +P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 +P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 +P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 +P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 +8 +Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" +In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 +In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 +In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 +In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 +P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 +P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 +P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 +P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 +8 +Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" +In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 +In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 +In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 +In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 +P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 +P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 +P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 +P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 +8 +Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" +In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 +In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 +In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 +In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 +P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 +P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 +P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 +P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 +8 +Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" +In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 +In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 +In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 +In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 +P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 +P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 +P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 +P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 +8 +Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" +In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 +In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 +In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 +In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 +P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 +P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 +P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 +P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 +8 +Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" +In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 +In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 +In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 +In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 +P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 +P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 +P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 +P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 +8 +Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" +In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 +In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 +In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 +In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 +P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 +P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 +P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 +P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 +8 +Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" +In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 +In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 +In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 +In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 +P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 +P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 +P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 +P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 +8 +Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" +In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 +In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 +In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 +In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 +P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 +P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 +P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 +P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 +8 +Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" +In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 +In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 +In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 +In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 +P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 +P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 +P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 +P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 +8 +Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" +In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 +In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 +In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 +In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 +P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 +P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 +P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 +P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 +8 +Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" +In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 +In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 +In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 +In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 +P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 +P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 +P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 +P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 +8 +Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" +In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 +In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 +In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 +In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 +P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 +P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 +P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 +P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 +8 +Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" +In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 +In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 +In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 +In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 +P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 +P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 +P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 +P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 +8 +Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" +In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 +In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 +In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 +In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 +P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 +P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 +P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 +P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 +8 +Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" +In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 +In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 +In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 +In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 +P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 +P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 +P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 +P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 +8 +Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" +In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 +In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 +In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 +In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 +P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 +P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 +P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 +P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 +8 +Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" +In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 +In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 +In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 +In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 +P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 +P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 +P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 +P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 +8 +Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" +In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 +In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 +In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 +In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 +P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 +P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 +P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 +P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 +8 +Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" +In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 +In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 +In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 +In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 +P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 +P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 +P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 +P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 +8 +Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" +In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 +In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 +In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 +In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 +P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 +P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 +P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 +P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 +8 +Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" +In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 +In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 +In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 +In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 +P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 +P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 +P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 +P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 +8 +Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" +In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 +In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 +In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 +In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 +P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 +P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 +P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 +P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 +8 +Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" +In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 +In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 +In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 +In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 +P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 +P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 +P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 +P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 +8 +Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" +In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 +In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 +In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 +In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 +P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 +P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 +P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 +P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 +8 +Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" +In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 +In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 +In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 +In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 +P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 +P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 +P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 +P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 +8 +Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" +In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 +In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 +In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 +In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 +P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 +P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 +P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 +P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 +8 +Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" +In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 +In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 +In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 +In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 +P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 +P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 +P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 +P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 +8 +Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" +In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 +In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 +In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 +In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 +P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 +P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 +P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 +P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 +8 +Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" +In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 +In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 +In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 +In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 +P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 +P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 +P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 +P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 +8 +Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" +In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 +In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 +In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 +In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 +P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 +P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 +P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 +P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 +8 +Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" +In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 +In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 +In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 +In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 +P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 +P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 +P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 +P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 +8 +Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" +In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 +In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 +In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 +In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 +P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 +P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 +P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 +P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 +8 +Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" +In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 +In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 +In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 +In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 +P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 +P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 +P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 +P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 +8 +Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" +In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 +In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 +In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 +In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 +P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 +P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 +P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 +P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 +8 +Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" +In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 +In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 +In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 +In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 +P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 +P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 +P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 +P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 +8 +Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" +In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 +In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 +In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 +In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 +P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 +P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 +P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 +P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 +8 +Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" +In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 +In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 +In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 +In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 +P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 +P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 +P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 +P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 +8 +Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" +In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 +In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 +In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 +In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 +P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 +P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 +P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 +P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 +8 +Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" +In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 +In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 +In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 +In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 +P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 +P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 +P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 +P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 +8 +Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" +In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 +In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 +In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 +In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 +P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 +P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 +P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 +P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 +8 +Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" +In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 +In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 +In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 +In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 +P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 +P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 +P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 +P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 +8 +Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" +In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 +In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 +In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 +In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 +P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 +P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 +P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 +P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 +8 +Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" +In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 +In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 +In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 +In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 +P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 +P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 +P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 +P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 +8 +Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" +In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 +In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 +In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 +In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 +P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 +P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 +P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 +P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 +8 +Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" +In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 +In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 +In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 +In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 +P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 +P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 +P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 +P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 +8 +Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" +In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 +In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 +In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 +In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 +P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 +P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 +P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 +P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 +8 +Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" +In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 +In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 +In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 +In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 +P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 +P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 +P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 +P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 +8 +Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" +In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 +In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 +In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 +In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 +P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 +P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 +P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 +P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 +8 +Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" +In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 +In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 +In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 +In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 +P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 +P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 +P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 +P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 +8 +Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" +In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 +In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 +In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 +In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 +P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 +P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 +P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 +P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 +8 +Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" +In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 +In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 +In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 +In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 +P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 +P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 +P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 +P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 +8 +Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" +In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 +In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 +In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 +In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 +P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 +P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 +P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 +P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 +8 +Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" +In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 +In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 +In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 +In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 +P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 +P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 +P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 +P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 +8 +Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" +In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 +In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 +In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 +In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 +P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 +P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 +P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 +P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 +8 +Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" +In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 +In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 +In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 +In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 +P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 +P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 +P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 +P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 +8 +Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" +In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 +In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 +In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 +In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 +P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 +P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 +P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 +P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 +8 +Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" +In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 +In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 +In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 +In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 +P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 +P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 +P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 +P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 +8 +Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" +In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 +In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 +In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 +In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 +P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 +P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 +P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 +P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 +8 +Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" +In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 +In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 +In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 +In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 +P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 +P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 +P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 +P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 +8 +Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" +In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 +In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 +In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 +In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 +P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 +P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 +P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 +P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 +8 +Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" +In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 +In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 +In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 +In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 +P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 +P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 +P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 +P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 +8 +Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" +In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 +In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 +In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 +In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 +P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 +P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 +P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 +P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 +8 +Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" +In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 +In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 +In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 +In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 +P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 +P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 +P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 +P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 +8 +Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" +In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 +In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 +In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 +In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 +P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 +P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 +P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 +P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 +8 +Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" +In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 +In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 +In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 +In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 +P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 +P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 +P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 +P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 +8 +Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" +In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 +In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 +In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 +In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 +P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 +P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 +P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 +P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 +8 +Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" +In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 +In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 +In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 +In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 +P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 +P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 +P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 +P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 +8 +Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" +In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 +In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 +In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 +In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 +P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 +P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 +P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 +P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 +8 +Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" +In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 +In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 +In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 +In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 +P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 +P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 +P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 +P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 +8 +Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" +In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 +In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 +In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 +In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 +P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 +P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 +P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 +P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 +8 +Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" +In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 +In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 +In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 +In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 +P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 +P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 +P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 +P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 +8 +Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" +In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 +In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 +In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 +In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 +P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 +P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 +P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 +P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 +8 +Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" +In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 +In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 +In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 +In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 +P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 +P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 +P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 +P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 +8 +Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" +In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 +In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 +In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 +In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 +P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 +P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 +P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 +P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 +8 +Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" +In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 +In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 +In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 +In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 +P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 +P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 +P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 +P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 +8 +Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" +In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 +In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 +In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 +In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 +P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 +P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 +P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 +P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 +8 +Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" +In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 +In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 +In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 +In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 +P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 +P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 +P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 +P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 +8 +Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" +In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 +In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 +In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 +In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 +P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 +P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 +P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 +P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 +8 +Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" +In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 +In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 +In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 +In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 +P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 +P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 +P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 +P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 +8 +Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" +In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 +In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 +In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 +In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 +P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 +P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 +P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 +P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 +8 +Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" +In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 +In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 +In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 +In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 +P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 +P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 +P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 +P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 +8 +Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" +In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 +In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 +In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 +In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 +P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 +P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 +P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 +P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 +8 +Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" +In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 +In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 +In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 +In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 +P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 +P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 +P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 +P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 +8 +Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" +In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 +In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 +In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 +In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 +P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 +P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 +P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 +P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 +8 +Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" +In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 +In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 +In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 +In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 +P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 +P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 +P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 +P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 +8 +Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" +In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 +In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 +In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 +In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 +P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 +P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 +P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 +P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 +8 +Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" +In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 +In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 +In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 +In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 +P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 +P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 +P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 +P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 +8 +Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" +In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 +In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 +In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 +In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 +P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 +P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 +P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 +P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 +8 +Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" +In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 +In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 +In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 +In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 +P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 +P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 +P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 +P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 +8 +Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" +In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 +In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 +In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 +In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 +P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 +P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 +P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 +P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 +8 +Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" +In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 +In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 +In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 +In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 +P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 +P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 +P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 +P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 +8 +Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" +In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 +In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 +In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 +In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 +P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 +P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 +P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 +P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 +8 +Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" +In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 +In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 +In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 +In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 +P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 +P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 +P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 +P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 +8 +Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" +In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 +In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 +In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 +In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 +P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 +P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 +P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 +P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 +8 +Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" +In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 +In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 +In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 +In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 +P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 +P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 +P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 +P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 +8 +Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" +In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 +In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 +In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 +In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 +P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 +P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 +P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 +P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 +8 +Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" +In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 +In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 +In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 +In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 +P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 +P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 +P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 +P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 +8 +Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" +In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 +In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 +In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 +In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 +P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 +P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 +P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 +P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 +8 +Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" +In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 +In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 +In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 +In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 +P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 +P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 +P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 +P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 +8 +Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" +In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 +In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 +In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 +In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 +P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 +P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 +P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 +P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 +8 +Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" +In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 +In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 +In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 +In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 +P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 +P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 +P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 +P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 +8 +Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" +In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 +In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 +In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 +In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 +P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 +P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 +P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 +P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 +8 +Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" +In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 +In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 +In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 +In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 +P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 +P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 +P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 +P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 +8 +Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" +In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 +In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 +In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 +In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 +P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 +P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 +P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 +P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 +8 +Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" +In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 +In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 +In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 +In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 +P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 +P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 +P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 +P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 +8 +Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" +In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 +In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 +In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 +In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 +P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 +P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 +P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 +P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 +8 +Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" +In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 +In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 +In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 +In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 +P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 +P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 +P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 +P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 +8 +Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" +In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 +In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 +In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 +In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 +P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 +P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 +P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 +P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 +8 +Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" +In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 +In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 +In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 +In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 +P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 +P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 +P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 +P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 +8 +Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" +In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 +In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 +In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 +In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 +P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 +P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 +P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 +P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 +8 +Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" +In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 +In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 +In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 +In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 +P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 +P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 +P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 +P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 +8 +Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" +In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 +In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 +In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 +In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 +P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 +P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 +P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 +P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 +8 +Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" +In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 +In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 +In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 +In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 +P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 +P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 +P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 +P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 +8 +Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" +In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 +In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 +In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 +In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 +P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 +P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 +P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 +P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 +8 +Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" +In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 +In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 +In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 +In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 +P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 +P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 +P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 +P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 +8 +Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" +In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 +In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 +In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 +In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 +P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 +P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 +P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 +P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 +8 +Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" +In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 +In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 +In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 +In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 +P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 +P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 +P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 +P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 +8 +Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" +In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 +In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 +In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 +In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 +P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 +P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 +P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 +P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 +8 +Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" +In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 +In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 +In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 +In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 +P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 +P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 +P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 +P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 +8 +Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" +In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 +In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 +In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 +In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 +P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 +P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 +P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 +P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 +8 +Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" +In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 +In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 +In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 +In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 +P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 +P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 +P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 +P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 +8 +Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" +In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 +In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 +In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 +In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 +P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 +P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 +P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 +P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 +8 +Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" +In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 +In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 +In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 +In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 +P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 +P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 +P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 +P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 +8 +Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" +In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 +In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 +In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 +In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 +P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 +P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 +P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 +P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 +8 +Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" +In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 +In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 +In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 +In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 +P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 +P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 +P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 +P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 +8 +Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" +In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 +In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 +In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 +In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 +P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 +P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 +P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 +P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 +8 +Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" +In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 +In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 +In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 +In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 +P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 +P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 +P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 +P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 +8 +Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" +In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 +In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 +In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 +In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 +P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 +P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 +P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 +P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 +8 +Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" +In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 +In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 +In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 +In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 +P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 +P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 +P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 +P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 +8 +Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" +In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 +In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 +In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 +In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 +P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 +P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 +P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 +P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 +8 +Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" +In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 +In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 +In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 +In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 +P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 +P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 +P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 +P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 +8 +Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" +In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 +In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 +In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 +In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 +P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 +P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 +P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 +P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 +8 +Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" +In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 +In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 +In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 +In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 +P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 +P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 +P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 +P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 +8 +Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" +In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 +In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 +In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 +In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 +P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 +P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 +P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 +P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 +8 +Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" +In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 +In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 +In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 +In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 +P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 +P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 +P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 +P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 +8 +Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" +In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 +In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 +In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 +In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 +P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 +P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 +P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 +P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 +8 +Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" +In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 +In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 +In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 +In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 +P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 +P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 +P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 +P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz new file mode 100644 index 0000000000..bbca91c6c6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz @@ -0,0 +1,1630 @@ +8 +Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 +In 0.0 2.96056 2.86076 -0.0 0.0 0.0 +In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 +P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 +P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 +P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 +P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 +8 +Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 +In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 +In 2.93652 3.26127 0.0 0.0 -0.0 0.0 +P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 +P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 +P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 +P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 +8 +Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 +In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 +In 3.01839 3.13526 0.0 0.0 0.0 0.0 +P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 +P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 +P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 +P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 +8 +Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 +In 0.0 2.96772 2.99257 0.0 0.0 0.0 +In 3.06266 2.96772 0.0 0.0 0.0 0.0 +P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 +P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 +P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 +P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 +8 +Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 +In 0.0 3.25272 3.04859 0.0 0.0 -0.0 +In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 +P 1.28109 1.62636 4.57288 0.0 0.0 0.0 +P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 +P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 +P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 +8 +Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 +In 0.0 3.24217 2.62248 0.0 -0.0 0.0 +In 2.97878 3.24217 0.0 0.0 0.0 -0.0 +P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 +P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 +P 1.48939 4.86326 1.31124 0.0 0.0 0.0 +P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 +8 +Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 +In 0.0 2.7522 2.95633 0.0 0.0 0.0 +In 2.56473 2.7522 0.0 0.0 0.0 -0.0 +P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 +P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 +P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 +P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 +8 +Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 +In 0.0 2.88549 3.11522 0.0 0.0 -0.0 +In 2.9441 2.88549 0.0 0.0 -0.0 0.0 +P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 +P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 +P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 +P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 +8 +Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.81126 0.0 2.98147 0.0 0.0 0.0 +In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 +In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 +P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 +P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 +P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 +P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 +8 +Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.85432 0.0 2.92306 -0.0 0.0 0.0 +In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 +In 2.85432 2.93805 0.0 0.0 -0.0 0.0 +P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 +P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 +P 1.42716 4.40707 1.46153 0.0 0.0 0.0 +P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 +8 +Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 +In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 +In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 +P 1.31038 1.51088 4.2108 0.0 0.0 0.0 +P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 +P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 +P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 +8 +Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.17332 0.0 2.87341 0.0 0.0 -0.0 +In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 +In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 +P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 +P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 +P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 +P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 +8 +Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 +In 0.0 2.8344 2.60792 -0.0 0.0 0.0 +In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 +P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 +P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 +P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 +P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 +8 +Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.77265 0.0 2.94201 0.0 -0.0 0.0 +In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 +In 2.77265 2.83382 0.0 0.0 -0.0 0.0 +P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 +P 4.15897 1.41691 1.471 -0.0 0.0 0.0 +P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 +P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 +8 +Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 +In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 +In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 +P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 +P 4.78105 1.43636 1.2917 0.0 0.0 0.0 +P 1.59368 4.30907 1.2917 0.0 0.0 0.0 +P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 +8 +Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65486 0.0 2.97722 0.0 0.0 -0.0 +In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 +In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 +P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 +P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 +P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 +P 3.98229 4.44718 4.46583 0.0 0.0 0.0 +8 +Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.85185 0.0 3.02935 0.0 -0.0 0.0 +In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 +In 2.85185 3.06072 0.0 0.0 -0.0 0.0 +P 1.42593 1.53036 4.54403 0.0 0.0 0.0 +P 4.27778 1.53036 1.51468 0.0 0.0 0.0 +P 1.42593 4.59107 1.51468 0.0 0.0 0.0 +P 4.27778 4.59107 4.54403 0.0 0.0 0.0 +8 +Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 +In 0.0 3.08323 2.60315 -0.0 0.0 0.0 +In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 +P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 +P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 +P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 +P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 +8 +Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.166 0.0 3.10985 -0.0 -0.0 0.0 +In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 +In 3.166 2.57627 0.0 0.0 0.0 -0.0 +P 1.583 1.28814 4.66477 0.0 0.0 0.0 +P 4.74901 1.28814 1.55492 0.0 0.0 0.0 +P 1.583 3.86441 1.55492 0.0 0.0 0.0 +P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 +8 +Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55872 0.0 2.95302 0.0 0.0 -0.0 +In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 +In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 +P 1.27936 1.49671 4.42953 0.0 0.0 0.0 +P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 +P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 +P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 +8 +Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.90648 0.0 3.05249 0.0 0.0 0.0 +In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 +In 2.90648 3.12398 0.0 0.0 0.0 0.0 +P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 +P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 +P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 +P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 +8 +Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 +In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 +In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 +P 1.30651 1.57862 4.50744 0.0 0.0 0.0 +P 3.91953 1.57862 1.50248 0.0 0.0 0.0 +P 1.30651 4.73587 1.50248 0.0 0.0 0.0 +P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 +8 +Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 +In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 +In 3.07708 3.01527 0.0 0.0 -0.0 0.0 +P 1.53854 1.50764 3.85999 0.0 0.0 0.0 +P 4.61562 1.50764 1.28666 0.0 0.0 0.0 +P 1.53854 4.52291 1.28666 0.0 0.0 0.0 +P 4.61562 4.52291 3.85999 0.0 0.0 0.0 +8 +Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 +In 0.0 2.57747 3.21081 0.0 0.0 0.0 +In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 +P 1.3347 1.28873 4.81621 0.0 0.0 0.0 +P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 +P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 +P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 +8 +Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 +In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 +In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 +P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 +P 4.40532 1.37959 1.27886 0.0 0.0 0.0 +P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 +P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 +8 +Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 +In 0.0 3.13578 2.74364 0.0 -0.0 0.0 +In 2.84549 3.13578 0.0 0.0 0.0 -0.0 +P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 +P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 +P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 +P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 +8 +Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 +In 0.0 2.67306 2.56994 0.0 -0.0 0.0 +In 3.08002 2.67306 0.0 0.0 -0.0 0.0 +P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 +P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 +P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 +P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 +8 +Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84382 0.0 2.75516 -0.0 0.0 0.0 +In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 +In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 +P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 +P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 +P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 +P 4.26573 3.90462 4.13274 0.0 0.0 0.0 +8 +Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.60296 0.0 2.99484 0.0 0.0 -0.0 +In 0.0 3.01642 2.99484 0.0 0.0 -0.0 +In 2.60296 3.01642 0.0 0.0 -0.0 0.0 +P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 +P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 +P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 +P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 +8 +Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 +In 0.0 2.68011 2.81609 0.0 0.0 0.0 +In 2.70859 2.68011 0.0 0.0 0.0 0.0 +P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 +P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 +P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 +P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 +8 +Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.01791 0.0 3.09265 0.0 -0.0 0.0 +In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 +In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 +P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 +P 4.52687 1.48074 1.54632 0.0 0.0 0.0 +P 1.50896 4.44221 1.54632 0.0 0.0 0.0 +P 4.52687 4.44221 4.63897 0.0 0.0 0.0 +8 +Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 +In 0.0 3.04762 3.0612 0.0 -0.0 0.0 +In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 +P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 +P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 +P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 +P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 +8 +Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6703 0.0 3.21821 0.0 0.0 -0.0 +In 0.0 2.8225 3.21821 0.0 0.0 -0.0 +In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 +P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 +P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 +P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 +P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 +8 +Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 +In 0.0 2.78911 3.19157 -0.0 0.0 0.0 +In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 +P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 +P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 +P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 +P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 +8 +Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04439 0.0 2.86965 0.0 0.0 -0.0 +In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 +In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 +P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 +P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 +P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 +P 4.56659 4.74441 4.30447 0.0 0.0 0.0 +8 +Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 +In 0.0 2.72424 2.93686 -0.0 0.0 0.0 +In 3.16328 2.72424 0.0 0.0 0.0 0.0 +P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 +P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 +P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 +P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 +8 +Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 +In 0.0 3.09553 3.2117 0.0 0.0 0.0 +In 3.09749 3.09553 0.0 0.0 -0.0 0.0 +P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 +P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 +P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 +P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 +8 +Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 +In 0.0 2.77191 2.77851 0.0 -0.0 0.0 +In 3.25181 2.77191 0.0 -0.0 0.0 0.0 +P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 +P 4.87771 1.38596 1.38926 0.0 0.0 0.0 +P 1.6259 4.15787 1.38926 0.0 0.0 0.0 +P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 +8 +Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.54221 0.0 2.54895 -0.0 0.0 0.0 +In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 +In 2.54221 2.73707 0.0 0.0 0.0 -0.0 +P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 +P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 +P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 +P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 +8 +Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 +In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 +In 3.12146 2.80384 0.0 0.0 0.0 0.0 +P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 +P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 +P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 +P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 +8 +Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 +In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 +In 3.0126 2.58834 0.0 0.0 0.0 0.0 +P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 +P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 +P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 +P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 +8 +Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.02369 0.0 2.63254 0.0 0.0 0.0 +In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 +In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 +P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 +P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 +P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 +P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 +8 +Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 +In 0.0 2.66043 3.19826 -0.0 0.0 0.0 +In 2.99259 2.66043 0.0 -0.0 0.0 0.0 +P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 +P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 +P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 +P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 +8 +Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.069 0.0 3.24074 0.0 0.0 0.0 +In 0.0 2.78827 3.24074 0.0 0.0 -0.0 +In 3.069 2.78827 0.0 0.0 -0.0 -0.0 +P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 +P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 +P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 +P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 +8 +Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 +In 0.0 2.81789 2.55263 -0.0 0.0 0.0 +In 2.59002 2.81789 0.0 0.0 0.0 -0.0 +P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 +P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 +P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 +P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 +8 +Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.91687 0.0 2.66286 0.0 0.0 0.0 +In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 +In 2.91687 2.91067 0.0 0.0 0.0 0.0 +P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 +P 4.3753 1.45533 1.33143 0.0 0.0 0.0 +P 1.45843 4.366 1.33143 -0.0 0.0 0.0 +P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 +8 +Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.58247 0.0 2.62128 0.0 -0.0 0.0 +In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 +In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 +P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 +P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 +P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 +P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 +8 +Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 +In 0.0 2.76104 3.21622 0.0 0.0 -0.0 +In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 +P 1.38748 1.38052 4.82432 0.0 0.0 0.0 +P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 +P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 +P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 +8 +Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 +In 0.0 2.67988 2.69974 0.0 0.0 -0.0 +In 2.99292 2.67988 0.0 -0.0 0.0 0.0 +P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 +P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 +P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 +P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 +8 +Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.80753 0.0 2.70911 0.0 0.0 0.0 +In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 +In 2.80753 2.79263 0.0 -0.0 0.0 0.0 +P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 +P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 +P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 +P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 +8 +Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 +In 0.0 2.84787 2.64362 -0.0 0.0 0.0 +In 3.09636 2.84787 0.0 -0.0 0.0 0.0 +P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 +P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 +P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 +P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 +8 +Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.21754 0.0 2.80772 0.0 -0.0 0.0 +In 0.0 3.20616 2.80772 0.0 -0.0 0.0 +In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 +P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 +P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 +P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 +P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 +8 +Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 +In 0.0 2.90649 2.66227 0.0 0.0 -0.0 +In 3.04161 2.90649 0.0 -0.0 0.0 0.0 +P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 +P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 +P 1.5208 4.35973 1.33114 0.0 0.0 0.0 +P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 +8 +Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 +In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 +In 2.69092 3.10399 0.0 -0.0 0.0 0.0 +P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 +P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 +P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 +P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 +8 +Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.58977 0.0 2.79483 0.0 0.0 -0.0 +In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 +In 2.58977 2.56154 0.0 -0.0 0.0 0.0 +P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 +P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 +P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 +P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 +8 +Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.63804 0.0 2.91177 0.0 0.0 -0.0 +In 0.0 2.758 2.91177 0.0 -0.0 0.0 +In 2.63804 2.758 0.0 0.0 -0.0 -0.0 +P 1.31902 1.379 4.36766 0.0 0.0 -0.0 +P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 +P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 +P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 +8 +Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.02865 0.0 3.24093 -0.0 0.0 0.0 +In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 +In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 +P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 +P 4.54297 1.42372 1.62047 0.0 0.0 0.0 +P 1.51432 4.27117 1.62047 0.0 0.0 0.0 +P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 +8 +Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.1051 0.0 2.90384 0.0 0.0 -0.0 +In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 +In 3.1051 2.92106 0.0 0.0 0.0 0.0 +P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 +P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 +P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 +P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 +8 +Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98845 0.0 2.61288 0.0 0.0 -0.0 +In 0.0 3.02636 2.61288 0.0 0.0 -0.0 +In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 +P 1.49423 1.51318 3.91932 0.0 0.0 0.0 +P 4.48268 1.51318 1.30644 0.0 0.0 0.0 +P 1.49423 4.53953 1.30644 0.0 0.0 0.0 +P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 +8 +Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.80557 0.0 3.16901 0.0 0.0 -0.0 +In 0.0 2.66027 3.16901 -0.0 0.0 0.0 +In 2.80557 2.66027 0.0 0.0 -0.0 0.0 +P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 +P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 +P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 +P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 +8 +Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 +In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 +In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 +P 1.30043 1.45598 4.10485 0.0 0.0 0.0 +P 3.90128 1.45598 1.36828 0.0 0.0 0.0 +P 1.30043 4.36794 1.36828 0.0 0.0 0.0 +P 3.90128 4.36794 4.10485 0.0 0.0 0.0 +8 +Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.81744 0.0 3.05175 0.0 0.0 0.0 +In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 +In 2.81744 3.24764 0.0 0.0 -0.0 0.0 +P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 +P 4.22616 1.62382 1.52587 0.0 0.0 0.0 +P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 +P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 +8 +Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.14078 0.0 3.20853 -0.0 0.0 0.0 +In 0.0 3.11698 3.20853 0.0 0.0 -0.0 +In 3.14078 3.11698 0.0 -0.0 0.0 0.0 +P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 +P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 +P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 +P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 +8 +Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 +In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 +In 2.7313 2.58404 0.0 0.0 0.0 0.0 +P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 +P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 +P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 +P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 +8 +Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 +In 0.0 2.92033 2.8963 -0.0 0.0 0.0 +In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 +P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 +P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 +P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 +P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 +8 +Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.04639 0.0 2.66015 0.0 0.0 0.0 +In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 +In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 +P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 +P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 +P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 +P 4.56958 4.01843 3.99022 0.0 0.0 0.0 +8 +Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 +In 0.0 2.96853 2.63041 0.0 -0.0 0.0 +In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 +P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 +P 3.94831 1.48427 1.3152 0.0 0.0 0.0 +P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 +P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 +8 +Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 +In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 +In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 +P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 +P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 +P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 +P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 +8 +Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.74481 0.0 3.0087 0.0 -0.0 0.0 +In 0.0 2.70812 3.0087 0.0 0.0 0.0 +In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 +P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 +P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 +P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 +P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 +8 +Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 +In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 +In 2.70938 2.81242 0.0 0.0 0.0 -0.0 +P 1.35469 1.40621 4.5802 0.0 0.0 0.0 +P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 +P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 +P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 +8 +Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.19533 0.0 2.99909 0.0 0.0 0.0 +In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 +In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 +P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 +P 4.793 1.39875 1.49955 0.0 0.0 -0.0 +P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 +P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 +8 +Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.62381 0.0 2.87331 -0.0 0.0 0.0 +In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 +In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 +P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 +P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 +P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 +P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 +8 +Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.7186 0.0 2.91368 0.0 0.0 0.0 +In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 +In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 +P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 +P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 +P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 +P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 +8 +Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.76024 0.0 2.73625 0.0 -0.0 0.0 +In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 +In 2.76024 2.91371 0.0 0.0 0.0 -0.0 +P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 +P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 +P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 +P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 +8 +Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 +In 0.0 2.74994 3.2318 -0.0 0.0 0.0 +In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 +P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 +P 3.85684 1.37497 1.6159 0.0 0.0 0.0 +P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 +P 3.85684 4.1249 4.84769 0.0 0.0 0.0 +8 +Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 +In 0.0 2.69351 3.02541 -0.0 0.0 0.0 +In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 +P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 +P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 +P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 +P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 +8 +Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 +In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 +In 3.06364 2.75577 0.0 0.0 -0.0 0.0 +P 1.53182 1.37789 3.96791 0.0 0.0 0.0 +P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 +P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 +P 4.59546 4.13366 3.96791 0.0 0.0 0.0 +8 +Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 +In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 +In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 +P 1.62809 1.38419 4.49232 0.0 0.0 0.0 +P 4.88426 1.38419 1.49744 0.0 0.0 0.0 +P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 +P 4.88426 4.15258 4.49232 0.0 0.0 0.0 +8 +Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.94075 0.0 2.68865 0.0 0.0 -0.0 +In 0.0 2.60907 2.68865 -0.0 0.0 0.0 +In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 +P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 +P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 +P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 +P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 +8 +Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.134 0.0 2.58881 0.0 0.0 0.0 +In 0.0 2.54401 2.58881 -0.0 0.0 0.0 +In 3.134 2.54401 0.0 0.0 -0.0 0.0 +P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 +P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 +P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 +P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 +8 +Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 +In 0.0 3.00628 3.01716 -0.0 0.0 0.0 +In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 +P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 +P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 +P 1.40482 4.50942 1.50858 0.0 0.0 0.0 +P 4.21446 4.50942 4.52573 0.0 0.0 0.0 +8 +Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.90083 0.0 2.6916 0.0 0.0 0.0 +In 0.0 3.13335 2.6916 -0.0 0.0 0.0 +In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 +P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 +P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 +P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 +P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 +8 +Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 +In 0.0 3.08935 3.01278 0.0 0.0 0.0 +In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 +P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 +P 3.92857 1.54467 1.50639 0.0 0.0 0.0 +P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 +P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 +8 +Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95606 0.0 3.04795 0.0 -0.0 0.0 +In 0.0 2.91381 3.04795 -0.0 0.0 0.0 +In 2.95606 2.91381 0.0 -0.0 0.0 0.0 +P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 +P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 +P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 +P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 +8 +Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 +In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 +In 3.11794 2.62045 0.0 0.0 -0.0 0.0 +P 1.55897 1.31022 4.0889 0.0 0.0 0.0 +P 4.67691 1.31022 1.36297 0.0 0.0 0.0 +P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 +P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 +8 +Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73821 0.0 3.02903 0.0 0.0 -0.0 +In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 +In 2.73821 3.25389 0.0 -0.0 0.0 0.0 +P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 +P 4.10732 1.62695 1.51451 0.0 0.0 0.0 +P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 +P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 +8 +Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 +In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 +In 3.12563 2.55497 0.0 0.0 0.0 -0.0 +P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 +P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 +P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 +P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 +8 +Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.00895 0.0 3.14415 0.0 0.0 -0.0 +In 0.0 3.07434 3.14415 -0.0 0.0 0.0 +In 3.00895 3.07434 0.0 0.0 0.0 0.0 +P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 +P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 +P 1.50448 4.61152 1.57207 0.0 0.0 0.0 +P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 +8 +Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.64876 0.0 3.127 -0.0 0.0 0.0 +In 0.0 2.68373 3.127 -0.0 0.0 0.0 +In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 +P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 +P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 +P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 +P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 +8 +Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 +In 0.0 3.0007 3.22546 0.0 -0.0 0.0 +In 2.70741 3.0007 0.0 -0.0 0.0 0.0 +P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 +P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 +P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 +P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 +8 +Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 +In 0.0 2.59892 2.90815 0.0 -0.0 0.0 +In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 +P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 +P 4.69842 1.29946 1.45407 0.0 0.0 0.0 +P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 +P 4.69842 3.89837 4.36222 0.0 0.0 0.0 +8 +Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.99881 0.0 2.72584 0.0 0.0 0.0 +In 0.0 3.23837 2.72584 0.0 -0.0 0.0 +In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 +P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 +P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 +P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 +P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 +8 +Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.70412 0.0 2.75611 0.0 -0.0 0.0 +In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 +In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 +P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 +P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 +P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 +P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 +8 +Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 +In 0.0 3.08114 2.55164 0.0 0.0 -0.0 +In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 +P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 +P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 +P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 +P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 +8 +Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 +In 0.0 2.98253 2.90098 0.0 0.0 0.0 +In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 +P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 +P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 +P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 +P 3.83412 4.47379 4.35147 0.0 0.0 0.0 +8 +Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 +In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 +In 2.99763 2.70471 0.0 0.0 0.0 0.0 +P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 +P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 +P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 +P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 +8 +Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 +In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 +In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 +P 1.30539 1.38371 4.11971 0.0 0.0 0.0 +P 3.91618 1.38371 1.37324 0.0 0.0 0.0 +P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 +P 3.91618 4.15113 4.11971 0.0 0.0 0.0 +8 +Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 +In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 +In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 +P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 +P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 +P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 +P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 +8 +Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68334 0.0 2.61891 0.0 -0.0 0.0 +In 0.0 3.12189 2.61891 0.0 -0.0 0.0 +In 2.68334 3.12189 0.0 -0.0 0.0 0.0 +P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 +P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 +P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 +P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 +8 +Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 +In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 +In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 +P 1.36521 1.62097 3.87786 0.0 0.0 0.0 +P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 +P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 +P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 +8 +Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.8735 0.0 2.83841 0.0 0.0 -0.0 +In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 +In 2.8735 3.19549 0.0 0.0 0.0 -0.0 +P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 +P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 +P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 +P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 +8 +Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 +In 0.0 2.83052 3.08106 0.0 0.0 -0.0 +In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 +P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 +P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 +P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 +P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 +8 +Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 +In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 +In 2.83428 2.70113 0.0 0.0 0.0 0.0 +P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 +P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 +P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 +P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 +8 +Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 +In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 +In 3.10554 2.7257 0.0 -0.0 0.0 0.0 +P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 +P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 +P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 +P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 +8 +Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.89481 0.0 2.78105 0.0 0.0 -0.0 +In 0.0 2.55723 2.78105 0.0 0.0 0.0 +In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 +P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 +P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 +P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 +P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 +8 +Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 +In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 +In 2.92104 2.57441 0.0 0.0 -0.0 0.0 +P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 +P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 +P 1.46052 3.86161 1.59506 0.0 0.0 0.0 +P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 +8 +Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 +In 0.0 2.55503 3.05186 0.0 0.0 -0.0 +In 2.71714 2.55503 0.0 -0.0 0.0 0.0 +P 1.35857 1.27752 4.57778 0.0 0.0 0.0 +P 4.07571 1.27752 1.52593 0.0 0.0 0.0 +P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 +P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 +8 +Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 +In 0.0 3.19836 3.01602 -0.0 0.0 0.0 +In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 +P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 +P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 +P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 +P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 +8 +Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.60148 0.0 2.76621 0.0 -0.0 0.0 +In 0.0 2.93372 2.76621 0.0 0.0 0.0 +In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 +P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 +P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 +P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 +P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 +8 +Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.80581 0.0 2.66742 -0.0 0.0 0.0 +In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 +In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 +P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 +P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 +P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 +P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 +8 +Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 +In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 +In 2.64072 2.54816 0.0 0.0 0.0 0.0 +P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 +P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 +P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 +P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 +8 +Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.59664 0.0 2.76366 0.0 -0.0 0.0 +In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 +In 2.59664 2.63128 0.0 0.0 -0.0 0.0 +P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 +P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 +P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 +P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 +8 +Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 +In 0.0 2.8697 2.56415 0.0 -0.0 0.0 +In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 +P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 +P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 +P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 +P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 +8 +Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.72189 0.0 2.65237 -0.0 0.0 0.0 +In 0.0 3.14267 2.65237 -0.0 0.0 0.0 +In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 +P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 +P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 +P 1.36094 4.714 1.32618 0.0 0.0 -0.0 +P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 +8 +Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 +In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 +In 3.06805 2.83638 0.0 0.0 0.0 0.0 +P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 +P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 +P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 +P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 +8 +Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.00221 0.0 2.86807 0.0 0.0 -0.0 +In 0.0 2.97763 2.86807 0.0 0.0 0.0 +In 3.00221 2.97763 0.0 0.0 -0.0 0.0 +P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 +P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 +P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 +P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 +8 +Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.78663 0.0 2.69718 0.0 0.0 -0.0 +In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 +In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 +P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 +P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 +P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 +P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 +8 +Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 +In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 +In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 +P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 +P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 +P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 +P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 +8 +Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.20121 0.0 2.92225 0.0 0.0 -0.0 +In 0.0 2.98243 2.92225 0.0 0.0 -0.0 +In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 +P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 +P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 +P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 +P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 +8 +Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.56874 0.0 3.2035 -0.0 0.0 0.0 +In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 +In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 +P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 +P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 +P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 +P 3.85311 4.5498 4.80525 0.0 0.0 0.0 +8 +Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1076 0.0 3.21814 0.0 0.0 0.0 +In 0.0 3.16028 3.21814 0.0 0.0 -0.0 +In 3.1076 3.16028 0.0 -0.0 0.0 0.0 +P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 +P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 +P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 +P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 +8 +Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 +In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 +In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 +P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 +P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 +P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 +P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 +8 +Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.19052 0.0 2.89812 0.0 0.0 -0.0 +In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 +In 3.19052 3.24819 0.0 0.0 0.0 0.0 +P 1.59526 1.62409 4.34717 0.0 0.0 0.0 +P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 +P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 +P 4.78578 4.87228 4.34717 0.0 0.0 0.0 +8 +Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.20285 0.0 3.24176 0.0 -0.0 0.0 +In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 +In 3.20285 3.12765 0.0 0.0 -0.0 0.0 +P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 +P 4.80428 1.56383 1.62088 0.0 0.0 0.0 +P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 +P 4.80428 4.69148 4.86264 0.0 0.0 0.0 +8 +Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 +In 0.0 3.17758 2.71189 0.0 -0.0 0.0 +In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 +P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 +P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 +P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 +P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 +8 +Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.68475 0.0 3.0316 0.0 0.0 -0.0 +In 0.0 2.73003 3.0316 -0.0 0.0 0.0 +In 2.68475 2.73003 0.0 0.0 -0.0 0.0 +P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 +P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 +P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 +P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 +8 +Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.53751 0.0 3.0778 -0.0 0.0 0.0 +In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 +In 2.53751 2.7632 0.0 0.0 0.0 0.0 +P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 +P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 +P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 +P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 +8 +Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 +In 0.0 3.03358 3.06768 -0.0 0.0 0.0 +In 3.24386 3.03358 0.0 0.0 0.0 0.0 +P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 +P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 +P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 +P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 +8 +Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 +In 0.0 3.17158 2.88123 0.0 0.0 0.0 +In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 +P 1.34202 1.58579 4.32185 0.0 0.0 0.0 +P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 +P 1.34202 4.75737 1.44062 0.0 0.0 0.0 +P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 +8 +Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.84942 0.0 2.77156 -0.0 0.0 0.0 +In 0.0 3.22744 2.77156 0.0 0.0 0.0 +In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 +P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 +P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 +P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 +P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 +8 +Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.02371 0.0 3.05679 0.0 0.0 0.0 +In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 +In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 +P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 +P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 +P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 +P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 +8 +Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 +In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 +In 2.76895 2.68151 0.0 0.0 0.0 -0.0 +P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 +P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 +P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 +P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 +8 +Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 +In 0.0 2.83352 3.12962 0.0 0.0 0.0 +In 2.68948 2.83352 0.0 0.0 -0.0 0.0 +P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 +P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 +P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 +P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 +8 +Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 +In 0.0 2.92709 2.7313 0.0 0.0 -0.0 +In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 +P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 +P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 +P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 +P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 +8 +Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.582 0.0 2.9014 0.0 -0.0 0.0 +In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 +In 2.582 3.06174 0.0 0.0 0.0 0.0 +P 1.291 1.53087 4.3521 -0.0 0.0 0.0 +P 3.873 1.53087 1.4507 -0.0 0.0 0.0 +P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 +P 3.873 4.59261 4.3521 -0.0 0.0 0.0 +8 +Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 +In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 +In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 +P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 +P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 +P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 +P 4.2197 4.81936 4.5033 0.0 0.0 0.0 +8 +Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 +In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 +In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 +P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 +P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 +P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 +P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 +8 +Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.7716 0.0 2.84456 -0.0 0.0 0.0 +In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 +In 2.7716 2.96372 0.0 0.0 -0.0 0.0 +P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 +P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 +P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 +P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 +8 +Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 +In 0.0 2.57235 2.92641 0.0 0.0 -0.0 +In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 +P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 +P 4.06367 1.28617 1.46321 0.0 0.0 0.0 +P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 +P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 +8 +Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 +In 0.0 2.56642 3.13373 0.0 0.0 0.0 +In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 +P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 +P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 +P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 +P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 +8 +Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 +In 0.0 2.91858 3.11203 -0.0 0.0 0.0 +In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 +P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 +P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 +P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 +P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 +8 +Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 +In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 +In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 +P 1.54599 1.47733 4.84291 0.0 0.0 0.0 +P 4.63798 1.47733 1.6143 0.0 0.0 0.0 +P 1.54599 4.432 1.6143 -0.0 0.0 0.0 +P 4.63798 4.432 4.84291 0.0 0.0 0.0 +8 +Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 +In 0.0 2.89812 2.72475 -0.0 0.0 0.0 +In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 +P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 +P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 +P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 +P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 +8 +Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 +In 0.0 3.09363 2.89653 0.0 0.0 -0.0 +In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 +P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 +P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 +P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 +P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 +8 +Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 +In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 +In 2.98458 3.12672 0.0 -0.0 0.0 0.0 +P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 +P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 +P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 +P 4.47686 4.69008 4.39165 0.0 0.0 0.0 +8 +Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.95191 0.0 2.7126 0.0 0.0 -0.0 +In 0.0 3.08972 2.7126 -0.0 0.0 0.0 +In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 +P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 +P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 +P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 +P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 +8 +Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62355 0.0 3.13257 -0.0 0.0 0.0 +In 0.0 3.08165 3.13257 0.0 -0.0 0.0 +In 2.62355 3.08165 0.0 -0.0 0.0 0.0 +P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 +P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 +P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 +P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 +8 +Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 +In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 +In 2.80229 2.84726 0.0 0.0 -0.0 0.0 +P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 +P 4.20344 1.42363 1.2689 0.0 0.0 0.0 +P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 +P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 +8 +Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 +In 0.0 3.01776 2.72366 -0.0 0.0 0.0 +In 2.92263 3.01776 0.0 0.0 -0.0 0.0 +P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 +P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 +P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 +P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 +8 +Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 +In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 +In 2.63984 2.68016 0.0 0.0 -0.0 0.0 +P 1.31992 1.34008 4.43997 0.0 0.0 0.0 +P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 +P 1.31992 4.02024 1.47999 0.0 0.0 0.0 +P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 +8 +Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 +In 0.0 2.64761 3.07928 0.0 0.0 0.0 +In 2.59196 2.64761 0.0 -0.0 0.0 0.0 +P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 +P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 +P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 +P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 +8 +Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 +In 0.0 3.12938 3.08753 0.0 -0.0 0.0 +In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 +P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 +P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 +P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 +P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 +8 +Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.8434 0.0 2.69139 -0.0 0.0 0.0 +In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 +In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 +P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 +P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 +P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 +P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 +8 +Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.2111 0.0 2.84468 0.0 0.0 0.0 +In 0.0 2.60518 2.84468 0.0 0.0 0.0 +In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 +P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 +P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 +P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 +P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 +8 +Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 +In 0.0 2.83933 2.85537 -0.0 0.0 0.0 +In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 +P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 +P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 +P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 +P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 +8 +Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.89584 0.0 2.82435 0.0 0.0 -0.0 +In 0.0 2.97111 2.82435 0.0 0.0 0.0 +In 2.89584 2.97111 0.0 0.0 -0.0 0.0 +P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 +P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 +P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 +P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 +8 +Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 +In 0.0 3.1818 2.78556 0.0 0.0 -0.0 +In 3.24157 3.1818 0.0 -0.0 0.0 0.0 +P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 +P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 +P 1.62079 4.7727 1.39278 0.0 0.0 0.0 +P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 +8 +Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73345 0.0 2.98654 -0.0 0.0 0.0 +In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 +In 2.73345 3.14206 0.0 0.0 0.0 0.0 +P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 +P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 +P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 +P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 +8 +Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.60409 0.0 3.1419 0.0 -0.0 0.0 +In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 +In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 +P 1.30205 1.47128 4.71285 0.0 0.0 0.0 +P 3.90614 1.47128 1.57095 0.0 0.0 0.0 +P 1.30205 4.41385 1.57095 0.0 0.0 0.0 +P 3.90614 4.41385 4.71285 0.0 0.0 0.0 +8 +Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95364 0.0 3.01839 0.0 0.0 -0.0 +In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 +In 2.95364 2.80197 0.0 0.0 0.0 -0.0 +P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 +P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 +P 1.47682 4.20295 1.50919 0.0 0.0 0.0 +P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 +8 +Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 +In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 +In 3.24577 2.95842 0.0 0.0 -0.0 0.0 +P 1.62289 1.47921 4.02922 0.0 0.0 0.0 +P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 +P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 +P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 +8 +Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.56271 0.0 2.94116 0.0 0.0 -0.0 +In 0.0 3.14598 2.94116 0.0 -0.0 0.0 +In 2.56271 3.14598 0.0 0.0 0.0 -0.0 +P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 +P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 +P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 +P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 +8 +Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 +In 0.0 2.70735 2.83455 0.0 0.0 -0.0 +In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 +P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 +P 4.87487 1.35367 1.41728 0.0 0.0 0.0 +P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 +P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz new file mode 100644 index 0000000000..9899b2928c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz @@ -0,0 +1,11772 @@ +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 +In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 +In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 +In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 +In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 +In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 +In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 +In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 +In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 +In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 +In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 +In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 +In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 +In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 +In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 +In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 +In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 +In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 +In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 +In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 +In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 +In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 +In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 +In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 +In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 +In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 +In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 +In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 +In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 +In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 +In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 +In 10.2525 10.2525 16.09732 -0.004731 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" +In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 +In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 +In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 +In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 +In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 +In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 +In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 +In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 +In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 +In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 +In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 +In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 +In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 +In 4.42481 10.20266 10.25156 -0.086332 0.174714 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stress="-2.28436 0.03748 0.01371 0.03748 -2.28436 0.01371 0.01371 0.01371 -1.23201" pbc="T T T" +In 8.7819 8.7819 8.80486 0.008742 0.008742 -0.012549 +In 10.33423 10.33423 10.37942 -0.015889 -0.015889 -0.027123 +In 10.31708 7.24812 7.19352 -0.015135 0.013311 -0.002573 +In 7.24812 10.31708 7.19352 0.013311 -0.015135 -0.002573 +In 7.23317 7.23317 10.37904 0.00303 0.00303 -0.028795 +In 1.46243 10.24127 7.32295 -0.0017 0.015458 -0.004214 +In 1.45802 7.32166 10.23591 -0.005151 -0.00745 0.008821 +In 10.24127 1.46243 7.32295 0.015458 -0.0017 -0.004214 +In 10.24549 7.31833 1.47529 0.019487 -0.002257 -0.011365 +In 7.32166 1.45802 10.23591 -0.00745 -0.005151 0.008821 +In 7.31833 10.24549 1.47529 -0.002257 0.019487 -0.011365 +In 10.25833 10.25833 4.36287 -0.012309 -0.012309 0.028601 +In 10.24049 4.40178 10.23464 0.0139 -4.5e-5 -0.006853 +In 4.40178 10.24049 10.23464 -4.5e-5 0.0139 -0.006853 +In 7.30517 7.30517 4.36266 0.030216 0.030216 0.03601 +In 7.32107 4.39652 7.32187 -0.010613 -0.005827 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26853891 stress="-3.2197 5.08787 0.13146 5.08787 -3.2197 0.13146 0.13146 0.13146 -0.25066" pbc="T T T" +In 8.78091 8.78091 8.90548 0.002804 0.002804 -0.197759 +In 10.34809 10.34809 10.32649 0.102463 0.102463 0.197895 +In 10.21778 7.34297 7.0626 0.103766 -0.088905 0.080145 +In 7.34297 10.21778 7.0626 -0.088905 0.103766 0.080145 +In 7.21292 7.21292 10.32593 -0.08411 -0.08411 0.198365 +In 1.47044 10.27416 7.3394 0.010425 -0.039152 -0.025395 +In 1.42926 7.35633 10.25004 -0.002155 -0.044114 -0.034491 +In 10.27416 1.47044 7.3394 -0.039152 0.010425 -0.025395 +In 10.23674 7.32434 1.45861 0.005079 -0.003201 -0.006423 +In 7.35633 1.42926 10.25004 -0.044114 -0.002155 -0.034491 +In 7.32434 10.23674 1.45861 -0.003201 0.005079 -0.006423 +In 10.26339 10.26339 4.34132 -0.013478 -0.013478 0.059437 +In 10.21109 4.42065 10.25639 0.083812 -0.022858 0.003242 +In 4.42065 10.21109 10.25639 -0.022858 0.083812 0.003242 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32649438 stress="-2.68871 1.41452 -0.07929 1.41452 -2.68871 -0.07929 -0.07929 -0.07929 -0.95866" pbc="T T T" +In 8.78601 8.78601 8.85518 -0.012973 -0.012973 -0.018857 +In 10.35187 10.35187 10.36546 -0.023562 -0.023562 0.025548 +In 10.27281 7.29218 7.14285 -0.007648 -0.030093 -0.035184 +In 7.29218 10.27281 7.14285 -0.030093 -0.007648 -0.035184 +In 7.21613 7.21613 10.36377 0.013276 0.013276 0.007815 +In 1.47593 10.26002 7.33197 -0.032829 -0.043066 -0.025255 +In 1.43858 7.32968 10.23258 0.018856 0.01286 0.021373 +In 10.26002 1.47593 7.33197 -0.043066 -0.032829 -0.025255 +In 10.24117 7.32414 1.46683 -0.008921 -0.012428 -0.008283 +In 7.32968 1.43858 10.23258 0.01286 0.018856 0.021373 +In 7.32414 10.24117 1.46683 -0.012428 -0.008921 -0.008283 +In 10.27259 10.27259 4.34429 -0.018741 -0.018741 0.038729 +In 10.23683 4.41485 10.23395 -0.044441 0.009355 0.006314 +In 4.41485 10.23683 10.23395 0.009355 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34902465 stress="-2.50359 0.02338 0.0218 0.02338 -2.50359 0.0218 0.0218 0.0218 -0.92991" pbc="T T T" +In 8.78258 8.78258 8.78436 -0.002461 -0.002461 -0.007266 +In 10.31326 10.31326 10.39376 0.010421 0.010421 -0.012999 +In 10.31275 7.24882 7.17437 0.008889 -0.007541 0.009282 +In 7.24882 10.31275 7.17437 -0.007541 0.008889 0.009282 +In 7.24904 7.24904 10.39042 -0.009825 -0.009825 -0.00987 +In 1.45596 10.24373 7.32944 0.000749 -0.006952 -0.004036 +In 1.45659 7.31852 10.23552 -0.00147 0.005792 0.000883 +In 10.24373 1.45596 7.32944 -0.006952 0.000749 -0.004036 +In 10.25394 7.30753 1.4853 -0.008182 0.00816 -0.003534 +In 7.31852 1.45659 10.23552 0.005792 -0.00147 0.000883 +In 7.30753 10.25394 1.4853 0.00816 -0.008182 -0.003534 +In 10.25354 10.25354 4.37139 -0.005479 -0.005479 0.002583 +In 10.24282 4.39686 10.23509 -0.004368 0.001245 0.002443 +In 4.39686 10.24282 10.23509 0.001245 -0.004368 0.002443 +In 7.30794 7.30794 4.37073 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energy=-304.35042097 stress="-2.13239 0.0052 0.01587 0.0052 -2.13239 0.01587 0.01587 0.01587 -1.4637" pbc="T T T" +In 8.78081 8.78081 8.78246 0.001425 0.001425 0.001821 +In 10.32844 10.32844 10.36178 0.002516 0.002516 -0.011086 +In 10.32811 7.2332 7.20385 0.004549 0.001197 0.006994 +In 7.2332 10.32811 7.20385 0.001197 0.004549 0.006994 +In 7.23331 7.23331 10.36135 -0.001705 -0.001705 -0.006684 +In 1.46174 10.24337 7.32346 0.000326 -0.00019 0.000251 +In 1.46204 7.318 10.24077 -0.002736 0.004234 0.004146 +In 10.24337 1.46174 7.32346 -0.00019 0.000326 0.000251 +In 10.24659 7.3149 1.47411 0.001862 0.000726 -0.000994 +In 7.318 1.46204 10.24077 0.004234 -0.002736 0.004146 +In 7.3149 10.24659 1.47411 0.000726 0.001862 -0.000994 +In 10.24638 10.24638 4.38359 0.004865 0.004865 -0.004375 +In 10.2433 4.39241 10.24076 0.002078 -0.001992 0.003891 +In 4.39241 10.2433 10.24076 -0.001992 0.002078 0.003891 +In 7.31488 7.31488 4.38341 0.002039 0.002039 -0.003656 +In 7.31814 4.39227 7.32353 0.002228 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1.46182 10.2429 7.32251 0.000992 0.001137 0.002581 +In 1.46213 7.31855 10.24157 -0.001071 0.000695 0.000629 +In 10.2429 1.46182 7.32251 0.001137 0.000992 0.002581 +In 10.24657 7.31483 1.47454 0.000299 0.001398 -0.003946 +In 7.31855 1.46213 10.24157 0.000695 -0.001071 0.000629 +In 7.31483 10.24657 1.47454 0.001398 0.000299 -0.003946 +In 10.24649 10.24649 4.38336 0.00185 0.00185 -0.000631 +In 10.24267 4.3924 10.24141 0.003238 -0.001688 0.000875 +In 4.3924 10.24267 10.24141 -0.001688 0.003238 0.000875 +In 7.31481 7.31481 4.38298 0.001777 0.001777 0.00103 +In 7.31874 4.39227 7.32266 -0.000525 -0.000372 0.001592 +In 4.39227 7.31874 7.32266 -0.000372 -0.000525 0.001592 +In 1.47878 1.47878 10.2519 0.001482 0.001482 -0.001767 +In 1.48598 10.2547 1.48249 0.002432 -0.000316 0.000116 +In 10.2547 1.48598 1.48249 -0.000316 0.002432 0.000116 +In 1.48611 7.30718 4.37498 0.000916 0.000791 -6.4e-5 +In 1.47877 4.37543 7.3126 0.001941 -0.002849 0.002623 +In 7.30718 1.48611 4.37498 0.000791 0.000916 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3485934 stress="-2.616 -0.01658 0.00498 -0.01658 -2.616 0.00498 0.00498 0.00498 -0.77276" pbc="T T T" +In 8.78223 8.78223 8.78342 -0.000563 -0.000563 -0.00046 +In 10.30953 10.30953 10.40441 0.004622 0.004622 -0.026333 +In 10.30905 7.25238 7.1635 0.005569 -0.003596 0.02315 +In 7.25238 10.30905 7.1635 -0.003596 0.005569 0.02315 +In 7.25233 7.25233 10.40111 -0.002639 -0.002639 -0.024271 +In 1.45495 10.24334 7.33116 0.000302 -0.001095 -0.013507 +In 1.45487 7.31922 10.23331 0.00383 -0.001909 0.013758 +In 10.24334 1.45495 7.33116 -0.001095 0.000302 -0.013507 +In 10.25253 7.30909 1.4855 0.00486 -0.006204 -0.002283 +In 7.31922 1.45487 10.23331 -0.001909 0.00383 0.013758 +In 7.30909 10.25253 1.4855 -0.006204 0.00486 -0.002283 +In 10.25249 10.25249 4.36987 0.001461 0.001461 0.011253 +In 10.24316 4.3974 10.2337 -0.001767 0.000343 0.011363 +In 4.3974 10.24316 10.2337 0.000343 -0.001767 0.011363 +In 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10.2478 4.37532 10.25802 -0.019775 -0.002629 -0.00916 +In 4.37532 10.2478 10.25802 -0.002629 -0.019775 -0.00916 +In 7.33825 7.33825 4.41937 -0.015641 -0.015641 -0.007088 +In 7.31516 4.37399 7.30026 0.026803 0.005098 0.011602 +In 4.37399 7.31516 7.30026 0.005098 0.026803 0.011602 +In 1.49462 1.49462 10.26668 0.011678 0.011678 0.004528 +In 1.46033 10.2489 1.48943 0.023104 -0.011997 -0.01925 +In 10.2489 1.46033 1.48943 -0.011997 0.023104 -0.01925 +In 1.46242 7.31798 4.36098 0.009455 0.004987 0.010662 +In 1.49596 4.36135 7.29348 0.001869 0.006638 -0.004714 +In 7.31798 1.46242 4.36098 0.004987 0.009455 0.010662 +In 4.36135 1.49596 7.29348 0.006638 0.001869 -0.004714 +In 7.31577 4.3946 1.48891 0.011968 -0.01305 -0.007472 +In 4.3946 7.31577 1.48891 -0.01305 0.011968 -0.007472 +In 10.2492 4.39256 4.36352 -0.014178 1.8e-5 0.009313 +In 4.39256 10.2492 4.36352 1.8e-5 -0.014178 0.009313 +In 4.36118 4.36118 10.26527 0.004694 0.004694 -0.001376 +In 1.45945 1.45945 4.3786 0.015445 0.015445 0.004905 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2.9187 0.00286 0.02395 0.008723 -0.008259 -0.023792 +P 0.00286 2.9187 0.02395 -0.008259 0.008723 -0.023792 +P 11.69083 11.69083 2.95056 0.008097 0.008097 -0.014177 +P 2.938 0.00428 5.82808 -0.007319 -0.007475 0.026562 +P 0.00428 2.938 5.82808 -0.007475 -0.007319 0.026562 +P 2.93882 5.85421 0.02286 -0.015173 0.00182 -0.01793 +P 11.69051 5.87343 2.90283 0.013125 -0.011226 0.01567 +P 5.85421 2.93882 0.02286 0.00182 -0.015173 -0.01793 +P 5.87343 11.69051 2.90283 -0.011226 0.013125 0.01567 +P 2.91727 5.85526 5.82656 0.012055 -0.005912 0.029816 +P 5.85526 2.91727 5.82656 -0.005912 0.012055 0.029816 +P 5.87407 5.87407 2.94983 -0.015374 -0.015374 -0.010271 +P 2.92827 2.92827 8.77948 -0.001644 -0.001644 0.004527 +P 2.92841 8.78362 2.92506 0.001269 -0.004203 -0.004643 +P 8.78362 2.92841 2.92506 -0.004203 0.001269 -0.004643 +P 2.92784 2.92784 2.92592 0.00739 0.00739 -0.002532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34822044 stress="-1.33839 -0.08581 -0.02751 -0.08581 -1.33839 -0.02751 -0.02751 -0.02751 -3.41377" pbc="T T T" +In 8.78291 8.78291 8.78059 0.003966 0.003966 -0.004811 +In 10.37296 10.37296 10.27247 -0.008073 -0.008073 0.014692 +In 10.37037 7.19356 7.28705 0.003536 0.004005 -0.015851 +In 7.19356 10.37037 7.28705 0.004005 0.003536 -0.015851 +In 7.19471 7.19471 10.27259 -0.001717 -0.001717 0.005697 +In 1.48265 10.24811 7.30315 -0.005054 -0.013229 0.003366 +In 1.48132 7.31532 10.25549 -0.000434 0.020823 -0.009997 +In 10.24811 1.48265 7.30315 -0.013229 -0.005054 0.003366 +In 10.22825 7.33555 1.43425 0.018912 -0.019527 0.008256 +In 7.31532 1.48132 10.25549 0.020823 -0.000434 -0.009997 +In 7.33555 10.22825 1.43425 -0.019527 0.018912 0.008256 +In 10.226 10.226 4.41793 0.033839 0.033839 -0.013202 +In 10.24851 4.37582 10.25592 -0.016721 0.002873 -0.018874 +In 4.37582 10.24851 10.25592 0.002873 -0.016721 -0.018874 +In 7.3377 7.3377 4.41891 -0.02527 -0.02527 -0.018802 +In 7.31365 4.37461 7.30306 0.027328 0.008349 0.010084 +In 4.37461 7.31365 7.30306 0.008349 0.027328 0.010084 +In 1.49336 1.49336 10.26385 -0.018135 -0.018135 -0.000991 +In 1.4623 10.24988 1.48952 0.024143 0.002126 -0.017355 +In 10.24988 1.4623 1.48952 0.002126 0.024143 -0.017355 +In 1.46516 7.31642 4.36028 0.007245 -0.004799 0.022243 +In 1.49456 4.36419 7.29852 -0.010738 0.001327 -0.009739 +In 7.31642 1.46516 4.36028 -0.004799 0.007245 0.022243 +In 4.36419 1.49456 7.29852 0.001327 -0.010738 -0.009739 +In 7.31337 4.39384 1.48899 0.009713 -0.026523 -0.018528 +In 4.39384 7.31337 1.48899 -0.026523 0.009713 -0.018528 +In 10.25036 4.39155 4.36363 0.003964 -0.016893 0.00706 +In 4.39155 10.25036 4.36363 -0.016893 0.003964 0.00706 +In 4.36339 4.36339 10.25944 -0.005112 -0.005112 0.0045 +In 1.46418 1.46418 4.37947 -0.011216 -0.011216 0.023346 +In 1.46289 4.39508 1.47032 0.001611 -0.000572 -0.008993 +In 4.39508 1.46289 1.47032 -0.000572 0.001611 -0.008993 +In 4.39452 4.39452 4.38153 -0.002465 -0.002465 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" +In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 +In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 +In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 +In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 +In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 +In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 +In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 +In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 +In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 +In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 +In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 +In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 +In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 +In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 +In 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+64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34978822 stress="-1.90083 0.02813 0.02813 0.02813 -1.90083 0.02813 0.02813 0.02813 -1.90083" pbc="T T T" +In 8.78091 8.78091 8.78091 0.004621 0.004621 0.004621 +In 10.33788 10.33788 10.33788 0.006537 0.006537 0.006537 +In 10.33768 7.22464 7.22464 -0.001195 -0.00525 -0.00525 +In 7.22464 10.33768 7.22464 -0.00525 -0.001195 -0.00525 +In 7.22464 7.22464 10.33768 -0.00525 -0.00525 -0.001195 +In 1.46458 10.24343 7.31851 0.004685 -0.005216 0.005079 +In 1.46458 7.31851 10.24343 0.004685 0.005079 -0.005216 +In 10.24343 1.46458 7.31851 -0.005216 0.004685 0.005079 +In 10.24343 7.31851 1.46458 -0.005216 0.005079 0.004685 +In 7.31851 1.46458 10.24343 0.005079 0.004685 -0.005216 +In 7.31851 10.24343 1.46458 0.005079 -0.005216 0.004685 +In 10.24366 10.24366 4.38985 -0.004809 -0.004809 -0.004487 +In 10.24366 4.38985 10.24366 -0.004809 -0.004487 -0.004809 +In 4.38985 10.24366 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4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 +In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 +P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 +P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 +P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 +P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 +P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 +P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 +P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 +P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 +P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 +P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 +P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 +P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 +P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 +P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 +P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 +P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 +P 0.0023 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0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" +In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 +In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 +In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 +In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 +In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 +In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 +In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 +In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 +In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 +In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 +In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 +In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 +In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 +In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 +In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 +In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 +In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 +In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 +In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 +In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 +In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 +In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 +In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 +In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 +In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 +In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 +In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 +In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 +In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 +In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 +In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 +In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 +In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 +P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 +P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 +P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 +P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 +P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 +P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 +P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 +P 5.81971 0.03486 8.7823 -0.004627 0.003983 0.004609 +P 5.81971 8.7823 0.03486 -0.004627 0.004609 0.003983 +P 8.77884 5.82034 5.82034 0.001749 -0.004961 -0.004961 +P 5.82034 8.77884 5.82034 -0.004961 0.001749 -0.004961 +P 5.82034 5.82034 8.77884 -0.004961 -0.004961 0.001749 +P 2.92761 8.78068 8.78068 -0.002124 0.002345 0.002345 +P 8.78068 2.92761 8.78068 0.002345 -0.002124 0.002345 +P 8.78068 8.78068 2.92761 0.002345 0.002345 -0.002124 +P 2.92869 0.00213 0.00213 -0.002344 -0.001211 -0.001211 +P 0.00213 2.92869 0.00213 -0.001211 -0.002344 -0.001211 +P 0.00213 0.00213 2.92869 -0.001211 -0.001211 -0.002344 +P 2.92525 0.00264 5.85303 0.003846 -0.001634 -0.000887 +P 0.00264 2.92525 5.85303 -0.001634 0.003846 -0.000887 +P 2.92525 5.85303 0.00264 0.003846 -0.000887 -0.001634 +P 0.00264 5.85303 2.92525 -0.001634 -0.000887 0.003846 +P 5.85303 2.92525 0.00264 -0.000887 0.003846 -0.001634 +P 5.85303 0.00264 2.92525 -0.000887 -0.001634 0.003846 +P 2.93008 5.85207 5.85207 -0.007687 0.001107 0.001107 +P 5.85207 2.93008 5.85207 0.001107 -0.007687 0.001107 +P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 +P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 +P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 +P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 +P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" +In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 +In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 +In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 +In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 +In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 +In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 +In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 +In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 +In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 +In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 +In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 +In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 +In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 +In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 +In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 +In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 +In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 +In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 +In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 +In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 +In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 +In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 +In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 +In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 +In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 +In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 +In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 +In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 +In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 +In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 +In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 +In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 +In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 +P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 +P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 +P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 +P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 +P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 +P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 +P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 +P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 +P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 +P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 +P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 +P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 +P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 +P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 +P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 +P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 +P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 +P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 +P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 +P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 +P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 +P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 +P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 +P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 +P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 +P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 +P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 +P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 +P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 +P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 +P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" +In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 +In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 +In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 +In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 +In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 +In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 +In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 +In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 +In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 +In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 +In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 +In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 +In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 +In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 +In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 +In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 +In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 +In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 +In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 +In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 +In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 +In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 +In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 +In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 +In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 +In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 +In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 +In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 +In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 +In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 +In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 +In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 +In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 +P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 +P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 +P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 +P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 +P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 +P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 +P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 +P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 +P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 +P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 +P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 +P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 +P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 +P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 +P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 +P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 +P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 +P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 +P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 +P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 +P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 +P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 +P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 +P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 +P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 +P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 +P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 +P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 +P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 +P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 +P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" +In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 +In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 +In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 +In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 +In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 +In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 +In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 +In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 +In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 +In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 +In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 +In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 +In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 +In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 +In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 +In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 +In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 +In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 +In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 +In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 +In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 +In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 +In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 +In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 +In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 +In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 +In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 +In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 +In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 +In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 +In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 +In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 +In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 +P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 +P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 +P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 +P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 +P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 +P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 +P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 +P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 +P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 +P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 +P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 +P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 +P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 +P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 +P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 +P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 +P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 +P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 +P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 +P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 +P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 +P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 +P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 +P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 +P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 +P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 +P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 +P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 +P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 +P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 +P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz new file mode 100644 index 0000000000..c7955dd2b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz @@ -0,0 +1,4752 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" +In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 +In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 +In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 +In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 +In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 +In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 +In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 +In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 +In 5.86818 8.81161 0.03799 -0.018102 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61788836 stress="-13.67758 -1.07766 -1.07766 -1.07766 -13.67758 -1.07766 -1.07766 -1.07766 -13.67758" pbc="T T T" +In 11.60689 11.60689 8.80417 0.011221 0.011221 0.00034 +In 11.60689 8.80417 11.60689 0.011221 0.00034 0.011221 +In 8.80417 11.60689 11.60689 0.00034 0.011221 0.011221 +In 0.01981 8.80908 5.87977 0.001979 -0.007983 -0.008523 +In 0.01981 5.87977 8.80908 0.001979 -0.008523 -0.007983 +In 8.80908 0.01981 5.87977 -0.007983 0.001979 -0.008523 +In 8.80908 5.87977 0.01981 -0.007983 -0.008523 0.001979 +In 5.87977 0.01981 8.80908 -0.008523 0.001979 -0.007983 +In 5.87977 8.80908 0.01981 -0.008523 -0.007983 0.001979 +In 8.79823 5.86589 5.86589 -0.011499 0.005341 0.005341 +In 5.86589 8.79823 5.86589 0.005341 -0.011499 0.005341 +In 5.86589 5.86589 8.79823 0.005341 0.005341 -0.011499 +In 2.93566 8.78923 8.78923 0.00497 -0.000941 -0.000941 +In 8.78923 2.93566 8.78923 -0.000941 0.00497 -0.000941 +In 8.78923 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stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" +In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 +In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 +In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 +In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 +In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 +In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 +In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 +In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 +In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 +In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 +In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 +In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 +In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 +In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 +In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 +In 2.94582 11.69301 11.69301 -0.191937 0.108464 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11.67921 11.67921 -0.105541 0.020686 0.020686 +In -0.03558 8.78109 5.89823 0.01488 0.029398 -0.031556 +In -0.03558 5.89823 8.78109 0.01488 -0.031556 0.029398 +In 8.78109 -0.03558 5.89823 0.029398 0.01488 -0.031556 +In 8.78109 5.89823 -0.03558 0.029398 -0.031556 0.01488 +In 5.89823 -0.03558 8.78109 -0.031556 0.01488 0.029398 +In 5.89823 8.78109 -0.03558 -0.031556 0.029398 0.01488 +In 8.74509 5.81383 5.81383 0.052862 0.07643 0.07643 +In 5.81383 8.74509 5.81383 0.07643 0.052862 0.07643 +In 5.81383 5.81383 8.74509 0.07643 0.07643 0.052862 +In 2.93266 8.78913 8.78913 -0.034053 0.023586 0.023586 +In 8.78913 2.93266 8.78913 0.023586 -0.034053 0.023586 +In 8.78913 8.78913 2.93266 0.023586 0.023586 -0.034053 +In 2.92285 0.0033 0.0033 0.02901 0.00379 0.00379 +In 0.0033 2.92285 0.0033 0.00379 0.02901 0.00379 +In 0.0033 0.0033 2.92285 0.00379 0.00379 0.02901 +In 2.92089 -0.01212 5.85246 -0.005454 -0.004013 -0.005924 +In -0.01212 2.92089 5.85246 -0.004013 -0.005454 -0.005924 +In 2.92089 5.85246 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1.42851 -0.012723 -0.004612 0.015931 +P 4.40629 7.31877 1.42851 -0.004612 -0.012723 0.015931 +P 10.23014 4.36505 4.36505 0.006447 0.016329 0.016329 +P 4.36505 10.23014 4.36505 0.016329 0.006447 0.016329 +P 4.36505 4.36505 10.23014 0.016329 0.016329 0.006447 +P 1.46261 1.46261 4.39085 0.030692 0.030692 0.022798 +P 1.46261 4.39085 1.46261 0.030692 0.022798 0.030692 +P 4.39085 1.46261 1.46261 0.022798 0.030692 0.030692 +P 4.40051 4.40051 4.40051 -0.023429 -0.023429 -0.023429 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.15660174 stress="-11.45401 0.48691 0.48691 0.48691 -11.45401 0.48691 0.48691 0.48691 -11.45401" pbc="T T T" +In 11.68452 11.68452 8.80898 -0.02055 -0.02055 -0.06116 +In 11.68452 8.80898 11.68452 -0.02055 -0.06116 -0.02055 +In 8.80898 11.68452 11.68452 -0.06116 -0.02055 -0.02055 +In -0.03522 8.78443 5.88837 0.020048 -0.047822 -0.019381 +In -0.03522 5.88837 8.78443 0.020048 -0.019381 -0.047822 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0.019429 -0.014449 +In 5.84985 -0.01567 2.92118 0.022819 -0.014449 0.019429 +In 2.90387 5.85063 5.85063 0.008574 -0.026091 -0.026091 +In 5.85063 2.90387 5.85063 -0.026091 0.008574 -0.026091 +In 5.85063 5.85063 2.90387 -0.026091 -0.026091 0.008574 +In 2.89987 2.89987 8.76681 0.051121 0.051121 -0.072264 +In 2.89987 8.76681 2.89987 0.051121 -0.072264 0.051121 +In 8.76681 2.89987 2.89987 -0.072264 0.051121 0.051121 +In 2.92909 2.92909 2.92909 0.06863 0.06863 0.06863 +P 8.74305 8.74305 8.74305 0.02072 0.02072 0.02072 +P 10.16517 10.16517 10.16517 0.032059 0.032059 0.032059 +P 10.13425 7.34929 7.34929 0.000143 0.009193 0.009193 +P 7.34929 10.13425 7.34929 0.009193 0.000143 0.009193 +P 7.34929 7.34929 10.13425 0.009193 0.009193 0.000143 +P 1.45246 10.23958 7.33451 0.024284 0.021231 -0.040419 +P 1.45246 7.33451 10.23958 0.024284 -0.040419 0.021231 +P 10.23958 1.45246 7.33451 0.021231 0.024284 -0.040419 +P 10.23958 7.33451 1.45246 0.021231 -0.040419 0.024284 +P 7.33451 1.45246 10.23958 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10.22043 4.37177 0.008736 0.070472 0.008736 +P 4.37177 4.37177 10.22043 0.008736 0.008736 0.070472 +P 1.46715 1.46715 4.39336 -0.028585 -0.028585 0.001838 +P 1.46715 4.39336 1.46715 -0.028585 0.001838 -0.028585 +P 4.39336 1.46715 1.46715 0.001838 -0.028585 -0.028585 +P 4.4017 4.4017 4.4017 -0.076542 -0.076542 -0.076542 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.16958023 stress="-11.44755 0.61592 0.61592 0.61592 -11.44755 0.61592 0.61592 0.61592 -11.44755" pbc="T T T" +In 11.68488 11.68488 8.79877 -0.013428 -0.013428 -0.030073 +In 11.68488 8.79877 11.68488 -0.013428 -0.030073 -0.013428 +In 8.79877 11.68488 11.68488 -0.030073 -0.013428 -0.013428 +In -0.03365 8.78214 5.88354 0.004634 -0.031101 -0.008333 +In -0.03365 5.88354 8.78214 0.004634 -0.008333 -0.031101 +In 8.78214 -0.03365 5.88354 -0.031101 0.004634 -0.008333 +In 8.78214 5.88354 -0.03365 -0.031101 -0.008333 0.004634 +In 5.88354 -0.03365 8.78214 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0.014532 0.014532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61834593 stress="-14.41022 -1.36658 -1.36658 -1.36658 -14.41022 -1.36658 -1.36658 -1.36658 -14.41022" pbc="T T T" +In 11.58241 11.58241 8.78844 0.030924 0.030924 0.02709 +In 11.58241 8.78844 11.58241 0.030924 0.02709 0.030924 +In 8.78844 11.58241 11.58241 0.02709 0.030924 0.030924 +In 0.03514 8.81469 5.86703 -0.012626 -0.003826 0.007875 +In 0.03514 5.86703 8.81469 -0.012626 0.007875 -0.003826 +In 8.81469 0.03514 5.86703 -0.003826 -0.012626 0.007875 +In 8.81469 5.86703 0.03514 -0.003826 0.007875 -0.012626 +In 5.86703 0.03514 8.81469 0.007875 -0.012626 -0.003826 +In 5.86703 8.81469 0.03514 0.007875 -0.003826 -0.012626 +In 8.80822 5.89606 5.89606 -0.013749 -0.041581 -0.041581 +In 5.89606 8.80822 5.89606 -0.041581 -0.013749 -0.041581 +In 5.89606 5.89606 8.80822 -0.041581 -0.041581 -0.013749 +In 2.93937 8.78394 8.78394 0.008145 -0.003704 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0.49334 0.49334 -11.45055 0.49334 0.49334 0.49334 -11.45055" pbc="T T T" +In 11.68454 11.68454 8.78729 0.002304 0.002304 -0.005456 +In 11.68454 8.78729 11.68454 0.002304 -0.005456 0.002304 +In 8.78729 11.68454 11.68454 -0.005456 0.002304 0.002304 +In -0.03252 8.77815 5.87841 -0.002454 -0.0066 -0.001423 +In -0.03252 5.87841 8.77815 -0.002454 -0.001423 -0.0066 +In 8.77815 -0.03252 5.87841 -0.0066 -0.002454 -0.001423 +In 8.77815 5.87841 -0.03252 -0.0066 -0.001423 -0.002454 +In 5.87841 -0.03252 8.77815 -0.001423 -0.002454 -0.0066 +In 5.87841 8.77815 -0.03252 -0.001423 -0.0066 -0.002454 +In 8.75521 5.84618 5.84618 -0.002384 0.00086 0.00086 +In 5.84618 8.75521 5.84618 0.00086 -0.002384 0.00086 +In 5.84618 5.84618 8.75521 0.00086 0.00086 -0.002384 +In 2.92976 8.78213 8.78213 -0.013593 -0.007323 -0.007323 +In 8.78213 2.92976 8.78213 -0.007323 -0.013593 -0.007323 +In 8.78213 8.78213 2.92976 -0.007323 -0.007323 -0.013593 +In 2.92998 0.0075 0.0075 -0.013849 -0.011902 -0.011902 +In 0.0075 2.92998 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1.43369 4.3935 7.31923 0.007926 0.003347 -0.009427 +P 7.31923 1.43369 4.3935 -0.009427 0.007926 0.003347 +P 4.3935 1.43369 7.31923 0.003347 0.007926 -0.009427 +P 7.31923 4.3935 1.43369 -0.009427 0.003347 0.007926 +P 4.3935 7.31923 1.43369 0.003347 -0.009427 0.007926 +P 10.22432 4.38033 4.38033 0.003415 0.010602 0.010602 +P 4.38033 10.22432 4.38033 0.010602 0.003415 0.010602 +P 4.38033 4.38033 10.22432 0.010602 0.010602 0.003415 +P 1.46686 1.46686 4.39769 -0.005499 -0.005499 -0.005538 +P 1.46686 4.39769 1.46686 -0.005499 -0.005538 -0.005499 +P 4.39769 1.46686 1.46686 -0.005538 -0.005499 -0.005499 +P 4.39238 4.39238 4.39238 0.00141 0.00141 0.00141 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17877877 stress="-11.45927 0.25861 0.25861 0.25861 -11.45927 0.25861 0.25861 0.25861 -11.45927" pbc="T T T" +In 11.68388 11.68388 8.78277 0.014326 0.014326 -0.003033 +In 11.68388 8.78277 11.68388 0.014326 -0.003033 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18466424 stress="-11.47031 0.1137 0.1137 0.1137 -11.47031 0.1137 0.1137 0.1137 -11.47031" pbc="T T T" +In 11.68755 11.68755 8.77661 -0.01047 -0.01047 -0.002809 +In 11.68755 8.77661 11.68755 -0.01047 -0.002809 -0.01047 +In 8.77661 11.68755 11.68755 -0.002809 -0.01047 -0.01047 +In -0.03185 8.77381 5.86897 0.00827 0.006214 0.005534 +In -0.03185 5.86897 8.77381 0.00827 0.005534 0.006214 +In 8.77381 -0.03185 5.86897 0.006214 0.00827 0.005534 +In 8.77381 5.86897 -0.03185 0.006214 0.005534 0.00827 +In 5.86897 -0.03185 8.77381 0.005534 0.00827 0.006214 +In 5.86897 8.77381 -0.03185 0.005534 0.006214 0.00827 +In 8.76042 5.8606 5.8606 0.008039 -0.002575 -0.002575 +In 5.8606 8.76042 5.8606 -0.002575 0.008039 -0.002575 +In 5.8606 5.8606 8.76042 -0.002575 -0.002575 0.008039 +In 2.92018 8.77618 8.77618 0.001568 -0.008089 -0.008089 +In 8.77618 2.92018 8.77618 -0.008089 0.001568 -0.008089 +In 8.77618 8.77618 2.92018 -0.008089 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0.12284 0.12284 0.12284 -11.45656 0.12284 0.12284 0.12284 -11.45656" pbc="T T T" +In 11.68547 11.68547 8.77491 -0.000892 -0.000892 -0.003601 +In 11.68547 8.77491 11.68547 -0.000892 -0.003601 -0.000892 +In 8.77491 11.68547 11.68547 -0.003601 -0.000892 -0.000892 +In -0.02876 8.77544 5.86592 -0.000198 -0.000413 0.00106 +In -0.02876 5.86592 8.77544 -0.000198 0.00106 -0.000413 +In 8.77544 -0.02876 5.86592 -0.000413 -0.000198 0.00106 +In 8.77544 5.86592 -0.02876 -0.000413 0.00106 -0.000198 +In 5.86592 -0.02876 8.77544 0.00106 -0.000198 -0.000413 +In 5.86592 8.77544 -0.02876 0.00106 -0.000413 -0.000198 +In 8.76626 5.86385 5.86385 0.002877 -0.000989 -0.000989 +In 5.86385 8.76626 5.86385 -0.000989 0.002877 -0.000989 +In 5.86385 5.86385 8.76626 -0.000989 -0.000989 0.002877 +In 2.91723 8.77285 8.77285 0.003053 0.000475 0.000475 +In 8.77285 2.91723 8.77285 0.000475 0.003053 0.000475 +In 8.77285 8.77285 2.91723 0.000475 0.000475 0.003053 +In 2.91664 -0.00666 -0.00666 -9.3e-5 -0.000643 -0.000643 +In 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18669351 stress="-11.45291 0.03909 0.03909 0.03909 -11.45291 0.03909 0.03909 0.03909 -11.45291" pbc="T T T" +In 11.68377 11.68377 8.77191 -0.002628 -0.002628 -0.00037 +In 11.68377 8.77191 11.68377 -0.002628 -0.00037 -0.002628 +In 8.77191 11.68377 11.68377 -0.00037 -0.002628 -0.002628 +In -0.02768 8.77593 5.8652 0.002576 -0.000549 0.000214 +In -0.02768 5.8652 8.77593 0.002576 0.000214 -0.000549 +In 8.77593 -0.02768 5.8652 -0.000549 0.002576 0.000214 +In 8.77593 5.8652 -0.02768 -0.000549 0.000214 0.002576 +In 5.8652 -0.02768 8.77593 0.000214 0.002576 -0.000549 +In 5.8652 8.77593 -0.02768 0.000214 -0.000549 0.002576 +In 8.76975 5.86369 5.86369 -0.001558 0.000244 0.000244 +In 5.86369 8.76975 5.86369 0.000244 -0.001558 0.000244 +In 5.86369 5.86369 8.76975 0.000244 0.000244 -0.001558 +In 2.9181 8.77197 8.77197 0.002255 0.001255 0.001255 +In 8.77197 2.9181 8.77197 0.001255 0.002255 0.001255 +In 8.77197 8.77197 2.9181 0.001255 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11.58894 11.58894 8.79474 0.015833 0.015833 0.0091 +In 11.58894 8.79474 11.58894 0.015833 0.0091 0.015833 +In 8.79474 11.58894 11.58894 0.0091 0.015833 0.015833 +In 0.03203 8.81444 5.86855 -0.005194 -0.01399 0.012515 +In 0.03203 5.86855 8.81444 -0.005194 0.012515 -0.01399 +In 8.81444 0.03203 5.86855 -0.01399 -0.005194 0.012515 +In 8.81444 5.86855 0.03203 -0.01399 0.012515 -0.005194 +In 5.86855 0.03203 8.81444 0.012515 -0.005194 -0.01399 +In 5.86855 8.81444 0.03203 0.012515 -0.01399 -0.005194 +In 8.80493 5.88637 5.88637 -0.001872 -0.004773 -0.004773 +In 5.88637 8.80493 5.88637 -0.004773 -0.001872 -0.004773 +In 5.88637 5.88637 8.80493 -0.004773 -0.004773 -0.001872 +In 2.94165 8.78359 8.78359 -0.011468 0.009057 0.009057 +In 8.78359 2.94165 8.78359 0.009057 -0.011468 0.009057 +In 8.78359 8.78359 2.94165 0.009057 0.009057 -0.011468 +In 2.89722 11.70079 11.70079 0.011338 0.001086 0.001086 +In 11.70079 2.89722 11.70079 0.001086 0.011338 0.001086 +In 11.70079 11.70079 2.89722 0.001086 0.001086 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4.37445 1.45568 0.018045 -0.004922 0.018045 +P 4.37445 1.45568 1.45568 -0.004922 0.018045 0.018045 +P 4.39348 4.39348 4.39348 0.015773 0.015773 0.015773 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03091647 stress="-14.36645 3.10266 3.10266 3.10266 -14.36645 3.10266 3.10266 3.10266 -14.36645" pbc="T T T" +In 11.62634 11.62634 8.90973 -0.008378 -0.008378 -0.022112 +In 11.62634 8.90973 11.62634 -0.008378 -0.022112 -0.008378 +In 8.90973 11.62634 11.62634 -0.022112 -0.008378 -0.008378 +In 11.6761 8.84924 5.90865 0.005204 -0.023387 -0.00511 +In 11.6761 5.90865 8.84924 0.005204 -0.00511 -0.023387 +In 8.84924 11.6761 5.90865 -0.023387 0.005204 -0.00511 +In 8.84924 5.90865 11.6761 -0.023387 -0.00511 0.005204 +In 5.90865 11.6761 8.84924 -0.00511 0.005204 -0.023387 +In 5.90865 8.84924 11.6761 -0.00511 -0.023387 0.005204 +In 8.77827 5.83373 5.83373 -0.011603 0.00309 0.00309 +In 5.83373 8.77827 5.83373 0.00309 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0664563 stress="-14.03665 2.46482 2.46482 2.46482 -14.03665 2.46482 2.46482 2.46482 -14.03665" pbc="T T T" +In 11.63471 11.63471 8.90254 0.003858 0.003858 0.004283 +In 11.63471 8.90254 11.63471 0.003858 0.004283 0.003858 +In 8.90254 11.63471 11.63471 0.004283 0.003858 0.003858 +In 11.68009 8.84298 5.89964 -0.006182 -0.001807 0.001091 +In 11.68009 5.89964 8.84298 -0.006182 0.001091 -0.001807 +In 8.84298 11.68009 5.89964 -0.001807 -0.006182 0.001091 +In 8.84298 5.89964 11.68009 -0.001807 0.001091 -0.006182 +In 5.89964 11.68009 8.84298 0.001091 -0.006182 -0.001807 +In 5.89964 8.84298 11.68009 0.001091 -0.001807 -0.006182 +In 8.77424 5.83159 5.83159 -0.002328 0.001162 0.001162 +In 5.83159 8.77424 5.83159 0.001162 -0.002328 0.001162 +In 5.83159 5.83159 8.77424 0.001162 0.001162 -0.002328 +In 2.91131 8.76766 8.76766 -0.005724 -0.000179 -0.000179 +In 8.76766 2.91131 8.76766 -0.000179 -0.005724 -0.000179 +In 8.76766 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0.00169 +P 10.06649 10.06649 10.06649 0.003519 0.003519 0.003519 +P 10.09852 7.39376 7.39376 -0.002999 0.001841 0.001841 +P 7.39376 10.09852 7.39376 0.001841 -0.002999 0.001841 +P 7.39376 7.39376 10.09852 0.001841 0.001841 -0.002999 +P 1.4498 10.27739 7.35803 -0.00525 0.001472 0.000385 +P 1.4498 7.35803 10.27739 -0.00525 0.000385 0.001472 +P 10.27739 1.4498 7.35803 0.001472 -0.00525 0.000385 +P 10.27739 7.35803 1.4498 0.001472 0.000385 -0.00525 +P 7.35803 1.4498 10.27739 0.000385 -0.00525 0.001472 +P 7.35803 10.27739 1.4498 0.000385 0.001472 -0.00525 +P 10.24257 10.24257 4.36871 -0.001967 -0.001967 -0.000382 +P 10.24257 4.36871 10.24257 -0.001967 -0.000382 -0.001967 +P 4.36871 10.24257 10.24257 -0.000382 -0.001967 -0.001967 +P 7.31151 7.31151 4.37914 0.001756 0.001756 -0.001137 +P 7.31151 4.37914 7.31151 0.001756 -0.001137 0.001756 +P 4.37914 7.31151 7.31151 -0.001137 0.001756 0.001756 +P 1.45697 1.45697 10.24975 0.003722 0.003722 0.00146 +P 1.45697 10.24975 1.45697 0.003722 0.00146 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2.49356 -14.02019" pbc="T T T" +In 11.63557 11.63557 8.90258 0.000589 0.000589 0.006998 +In 11.63557 8.90258 11.63557 0.000589 0.006998 0.000589 +In 8.90258 11.63557 11.63557 0.006998 0.000589 0.000589 +In 11.67923 8.84273 5.89973 -0.003311 -0.000867 -0.00196 +In 11.67923 5.89973 8.84273 -0.003311 -0.00196 -0.000867 +In 8.84273 11.67923 5.89973 -0.000867 -0.003311 -0.00196 +In 8.84273 5.89973 11.67923 -0.000867 -0.00196 -0.003311 +In 5.89973 11.67923 8.84273 -0.00196 -0.003311 -0.000867 +In 5.89973 8.84273 11.67923 -0.00196 -0.000867 -0.003311 +In 8.77363 5.83179 5.83179 -0.000866 -3.0e-5 -3.0e-5 +In 5.83179 8.77363 5.83179 -3.0e-5 -0.000866 -3.0e-5 +In 5.83179 5.83179 8.77363 -3.0e-5 -3.0e-5 -0.000866 +In 2.91111 8.76758 8.76758 -0.01036 -7.0e-6 -7.0e-6 +In 8.76758 2.91111 8.76758 -7.0e-6 -0.01036 -7.0e-6 +In 8.76758 8.76758 2.91111 -7.0e-6 -7.0e-6 -0.01036 +In 2.92949 0.01741 0.01741 -0.005327 -0.002918 -0.002918 +In 0.01741 2.92949 0.01741 -0.002918 -0.005327 -0.002918 +In 0.01741 0.01741 2.92949 -0.002918 -0.002918 -0.005327 +In 2.92389 11.70161 5.86796 0.000542 -0.007023 0.001916 +In 11.70161 2.92389 5.86796 -0.007023 0.000542 0.001916 +In 2.92389 5.86796 11.70161 0.000542 0.001916 -0.007023 +In 11.70161 5.86796 2.92389 -0.007023 0.001916 0.000542 +In 5.86796 2.92389 11.70161 0.001916 0.000542 -0.007023 +In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 +In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 +In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 +In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 +In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 +In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 +In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 +In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 +P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 +P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 +P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 +P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 +P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 +P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 +P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 +P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 +P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 +P 7.3579 1.44928 10.27714 -0.000844 -0.003058 0.002217 +P 7.3579 10.27714 1.44928 -0.000844 0.002217 -0.003058 +P 10.24233 10.24233 4.3679 9.0e-5 9.0e-5 0.004547 +P 10.24233 4.3679 10.24233 9.0e-5 0.004547 9.0e-5 +P 4.3679 10.24233 10.24233 0.004547 9.0e-5 9.0e-5 +P 7.31174 7.31174 4.37892 -0.000697 -0.000697 -0.000119 +P 7.31174 4.37892 7.31174 -0.000697 -0.000119 -0.000697 +P 4.37892 7.31174 7.31174 -0.000119 -0.000697 -0.000697 +P 1.45741 1.45741 10.25037 0.003589 0.003589 0.002022 +P 1.45741 10.25037 1.45741 0.003589 0.002022 0.003589 +P 10.25037 1.45741 1.45741 0.002022 0.003589 0.003589 +P 1.42642 7.33397 4.42337 -0.002681 0.00114 0.004864 +P 1.42642 4.42337 7.33397 -0.002681 0.004864 0.00114 +P 7.33397 1.42642 4.42337 0.00114 -0.002681 0.004864 +P 4.42337 1.42642 7.33397 0.004864 -0.002681 0.00114 +P 7.33397 4.42337 1.42642 0.00114 0.004864 -0.002681 +P 4.42337 7.33397 1.42642 0.004864 0.00114 -0.002681 +P 10.24988 4.37709 4.37709 -0.001108 -0.002398 -0.002398 +P 4.37709 10.24988 4.37709 -0.002398 -0.001108 -0.002398 +P 4.37709 4.37709 10.24988 -0.002398 -0.002398 -0.001108 +P 1.47367 1.47367 4.40839 0.005034 0.005034 0.001844 +P 1.47367 4.40839 1.47367 0.005034 0.001844 0.005034 +P 4.40839 1.47367 1.47367 0.001844 0.005034 0.005034 +P 4.3935 4.3935 4.3935 0.005242 0.005242 0.005242 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0666919 stress="-14.00333 2.46678 2.46678 2.46678 -14.00333 2.46678 2.46678 2.46678 -14.00333" pbc="T T T" +In 11.6365 11.6365 8.90339 0.000937 0.000937 0.004885 +In 11.6365 8.90339 11.6365 0.000937 0.004885 0.000937 +In 8.90339 11.6365 11.6365 0.004885 0.000937 0.000937 +In 11.67801 8.84239 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11.70079 5.86812 2.92373 -0.00227 0.001799 0.001465 +In 5.86812 2.92373 11.70079 0.001799 0.001465 -0.00227 +In 5.86812 11.70079 2.92373 0.001799 -0.00227 0.001465 +In 2.91006 5.85417 5.85417 -0.003309 -0.001498 -0.001498 +In 5.85417 2.91006 5.85417 -0.001498 -0.003309 -0.001498 +In 5.85417 5.85417 2.91006 -0.001498 -0.001498 -0.003309 +In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 +In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 +In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 +In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 +P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 +P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 +P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 +P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 +P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 +P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 +P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 +P 10.27713 1.44841 7.35768 0.001091 -0.003776 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10.24946 4.37723 4.37723 0.001764 0.001642 0.001642 +P 4.37723 10.24946 4.37723 0.001642 0.001764 0.001642 +P 4.37723 4.37723 10.24946 0.001642 0.001642 0.001764 +P 1.47423 1.47423 4.40873 0.000178 0.000178 0.003769 +P 1.47423 4.40873 1.47423 0.000178 0.003769 0.000178 +P 4.40873 1.47423 1.47423 0.003769 0.000178 0.000178 +P 4.39369 4.39369 4.39369 0.003626 0.003626 0.003626 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066714 stress="-13.9942 2.45463 2.45463 2.45463 -13.9942 2.45463 2.45463 2.45463 -13.9942" pbc="T T T" +In 11.63694 11.63694 8.90378 0.001289 0.001289 0.003949 +In 11.63694 8.90378 11.63694 0.001289 0.003949 0.001289 +In 8.90378 11.63694 11.63694 0.003949 0.001289 0.001289 +In 11.67741 8.84222 5.89953 0.003487 0.001614 -0.000599 +In 11.67741 5.89953 8.84222 0.003487 -0.000599 0.001614 +In 8.84222 11.67741 5.89953 0.001614 0.003487 -0.000599 +In 8.84222 5.89953 11.67741 0.001614 -0.000599 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0.016503 +P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 +P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 +P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 +P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 +P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" +In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 +In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 +In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 +In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 +In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 +In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 +In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 +In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 +In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 +In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 +In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 +In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 +In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 +In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 +In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 +In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 +In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 +In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 +In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 +In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 +In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 +In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 +In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 +In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 +In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 +In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 +In 5.85404 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4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 +P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 +P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 +P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 +P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 +P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 +P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 +P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 +P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 +P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 +P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 +P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 +P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 +P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 +P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 +P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 +P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 +P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 +P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 +P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" +In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 +In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 +In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 +In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 +In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 +In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 +In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 +In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 +In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 +In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 +In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 +In 5.83136 5.83136 8.77496 0.002638 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2.91309 0.001596 0.000676 0.000676 +In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 +P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 +P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 +P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 +P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 +P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 +P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 +P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 +P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 +P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 +P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 +P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 +P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 +P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 +P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 +P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 +P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 +P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 +P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 +P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 +P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 +P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 +P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 +P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 +P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 +P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 +P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 +P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 +P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 +P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 +P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 +P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 +P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 +P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz new file mode 100644 index 0000000000..cbbbc4a80c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz @@ -0,0 +1,1188 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" +In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 +In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 +In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 +In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 +In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 +In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 +In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 +In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 +In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 +In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 +In 10.24382 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8.7958 2.89644 2.89644 -0.005264 -0.00042 -0.00042 +P 2.9294 2.9294 2.9294 -0.000297 -0.000297 -0.000297 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472868 stress="-8.08598 0.1802 0.1802 0.1802 -8.08598 0.1802 0.1802 0.1802 -8.08598" pbc="T T T" +In 8.8664 8.8664 8.8664 -0.003806 -0.003806 -0.003806 +In 10.31699 7.29452 7.29452 0.002141 -0.001156 -0.001156 +In 7.29452 10.31699 7.29452 -0.001156 0.002141 -0.001156 +In 7.29452 7.29452 10.31699 -0.001156 -0.001156 0.002141 +In 1.41739 10.19063 7.34479 -0.00047 -0.001545 0.001378 +In 1.41739 7.34479 10.19063 -0.00047 0.001378 -0.001545 +In 10.19063 1.41739 7.34479 -0.001545 -0.00047 0.001378 +In 10.19063 7.34479 1.41739 -0.001545 0.001378 -0.00047 +In 7.34479 1.41739 10.19063 0.001378 -0.00047 -0.001545 +In 7.34479 10.19063 1.41739 0.001378 -0.001545 -0.00047 +In 10.24554 10.24554 4.40251 0.002526 0.002526 0.001868 +In 10.24554 4.40251 10.24554 0.002526 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472371 stress="-8.08674 0.18572 0.18572 0.18572 -8.08674 0.18572 0.18572 0.18572 -8.08674" pbc="T T T" +In 8.86643 8.86643 8.86643 -0.00537 -0.00537 -0.00537 +In 10.31676 7.29432 7.29432 0.001883 -0.000407 -0.000407 +In 7.29432 10.31676 7.29432 -0.000407 0.001883 -0.000407 +In 7.29432 7.29432 10.31676 -0.000407 -0.000407 0.001883 +In 1.41733 10.19063 7.34504 -0.000154 -0.001535 0.001441 +In 1.41733 7.34504 10.19063 -0.000154 0.001441 -0.001535 +In 10.19063 1.41733 7.34504 -0.001535 -0.000154 0.001441 +In 10.19063 7.34504 1.41733 -0.001535 0.001441 -0.000154 +In 7.34504 1.41733 10.19063 0.001441 -0.000154 -0.001535 +In 7.34504 10.19063 1.41733 0.001441 -0.001535 -0.000154 +In 10.24556 10.24556 4.40272 0.003209 0.003209 0.001909 +In 10.24556 4.40272 10.24556 0.003209 0.001909 0.003209 +In 4.40272 10.24556 10.24556 0.001909 0.003209 0.003209 +In 7.30994 7.30994 4.40773 -0.001555 -0.001555 -0.004239 +In 7.30994 4.40773 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0.010235 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95871976 stress="-8.1395 0.13572 0.13572 0.13572 -8.1395 0.13572 0.13572 0.13572 -8.1395" pbc="T T T" +In 8.86341 8.86341 8.86341 0.004976 0.004976 0.004976 +In 10.33187 7.30167 7.30167 -0.026255 -0.009051 -0.009051 +In 7.30167 10.33187 7.30167 -0.009051 -0.026255 -0.009051 +In 7.30167 7.30167 10.33187 -0.009051 -0.009051 -0.026255 +In 1.40758 10.18252 7.3448 0.019397 0.020519 -0.00597 +In 1.40758 7.3448 10.18252 0.019397 -0.00597 0.020519 +In 10.18252 1.40758 7.3448 0.020519 0.019397 -0.00597 +In 10.18252 7.3448 1.40758 0.020519 -0.00597 0.019397 +In 7.3448 1.40758 10.18252 -0.00597 0.019397 0.020519 +In 7.3448 10.18252 1.40758 -0.00597 0.020519 0.019397 +In 10.24449 10.24449 4.40035 -0.002914 -0.002914 -0.003501 +In 10.24449 4.40035 10.24449 -0.002914 -0.003501 -0.002914 +In 4.40035 10.24449 10.24449 -0.003501 -0.002914 -0.002914 +In 7.31495 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0.13647 0.13647 0.13647 -8.13945 0.13647 0.13647 0.13647 -8.13945" pbc="T T T" +In 8.86385 8.86385 8.86385 0.015759 0.015759 0.015759 +In 10.33103 7.30075 7.30075 -0.022798 -0.01369 -0.01369 +In 7.30075 10.33103 7.30075 -0.01369 -0.022798 -0.01369 +In 7.30075 7.30075 10.33103 -0.01369 -0.01369 -0.022798 +In 1.4078 10.18408 7.34479 0.034698 0.012316 -0.011979 +In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 +In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 +In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 +In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 +In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 +In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 +In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 +In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 +In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 +In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 +In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 +In 1.45982 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5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 +P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 +P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 +P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 +P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" +In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 +In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 +In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 +In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 +In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 +In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 +In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 +In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 +In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 +In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 +In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 +In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 +In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 +In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 +In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 +In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 +In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 +In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 +In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 +In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 +In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 +In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 +In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 +In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 +In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 +In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 +In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 +In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 +In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 +In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 +In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 +In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 +P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 +P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 +P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 +P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 +P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 +P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 +P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 +P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 +P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 +P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 +P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 +P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 +P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 +P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 +P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 +P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 +P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 +P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 +P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 +P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 +P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 +P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 +P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 +P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 +P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 +P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 +P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 +P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 +P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 +P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 +P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 +P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" +In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 +In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 +In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 +In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 +In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 +In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 +In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 +In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 +In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 +In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 +In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 +In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 +In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 +In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 +In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 +In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 +In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 +In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 +In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 +In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 +In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 +In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 +In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 +In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 +In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 +In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 +In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 +In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 +In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 +In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 +In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 +In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 +P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 +P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 +P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 +P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 +P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 +P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 +P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 +P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 +P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 +P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 +P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 +P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 +P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 +P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 +P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 +P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 +P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 +P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 +P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 +P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 +P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 +P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 +P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 +P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 +P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 +P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 +P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 +P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 +P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 +P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 +P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 +P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz new file mode 100644 index 0000000000..fa366176c1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz @@ -0,0 +1,9648 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" +In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 +In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 +In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 +In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 +In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 +In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 +In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 +In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 +In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 +In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 +In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 +In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 +In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 +In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 +In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 +In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 +In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 +In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 +In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 +In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 +In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 +In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 +In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 +In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 +In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 +In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 +In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 +In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 +In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 +In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 +In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 +In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 +In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 +P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 +P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 +P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 +P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 +P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 +P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 +P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 +P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 +P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 +P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 +P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 +P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 +P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 +P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 +P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 +P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 +P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 +P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 +P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 +P 1.56632 7.28717 4.27948 -0.220242 -0.210599 0.66809 +P 1.4414 4.41236 7.32774 0.085504 -0.055926 0.046347 +P 7.28717 1.56632 4.27948 -0.210599 -0.220242 0.66809 +P 4.41236 1.4414 7.32774 -0.055926 0.085504 0.046347 +P 7.28717 4.28744 1.57428 -0.399715 0.437481 -0.500975 +P 4.28744 7.28717 1.57428 0.437481 -0.399715 -0.500975 +P 10.27411 4.28744 4.27948 0.575424 0.529532 0.973906 +P 4.28744 10.27411 4.27948 0.529532 0.575424 0.973906 +P 4.41236 4.41236 10.23353 -0.075757 -0.075757 -0.073467 +P 1.46631 1.46631 4.38832 0.157348 0.157348 0.183222 +P 1.46631 4.38745 1.46544 0.018876 0.007791 -0.08857 +P 4.38745 1.46631 1.46544 0.007791 0.018876 -0.08857 +P 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5.90002 8.7807 0.000957 0.002298 -0.016126 +In 8.83023 0.14137 5.69666 0.002721 -0.001045 -0.006623 +In 8.83047 5.71582 0.16581 -0.001358 -0.002804 0.000696 +In 5.90002 11.66244 8.7807 0.002298 0.000957 -0.016126 +In 5.71582 8.83047 0.16581 -0.002804 -0.001358 0.000696 +In 8.73322 5.71699 5.69877 -0.002626 -0.003913 -0.006782 +In 5.71699 8.73322 5.69877 -0.003913 -0.002626 -0.006782 +In 5.89966 5.89966 8.7914 0.002452 0.002452 0.006751 +In 2.92723 8.78183 8.78413 0.002525 -0.004843 -0.00094 +In 8.78183 2.92723 8.78413 -0.004843 0.002525 -0.00094 +In 8.78117 8.78117 2.93182 0.001748 0.001748 -7.2e-5 +In 2.93768 0.02186 11.67653 -0.001033 0.001203 0.000467 +In 0.02186 2.93768 11.67653 0.001203 -0.001033 0.000467 +In 0.0341 0.0341 2.9094 -0.001438 -0.001438 -0.004483 +In 2.91738 0.02365 5.89438 0.000213 0.001746 0.000104 +In 0.02365 2.91738 5.89438 0.001746 0.000213 0.000104 +In 2.91748 5.83232 11.67587 -0.00069 0.000733 -0.002895 +In 0.03566 5.82217 2.9546 -0.002811 0.001348 0.009116 +In 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41673275 stress="4.56003 -0.01796 0.01231 -0.01796 4.56003 0.01231 0.01231 0.01231 14.09295" pbc="T T T" +In 8.78242 8.78242 10.06758 0.008963 0.008963 -0.00842 +In 8.78651 8.78651 7.50301 0.001869 0.001869 0.009561 +In 11.66105 11.66105 8.79552 0.001053 0.001053 0.001993 +In 0.13947 8.73006 0.16869 0.002371 -0.000819 0.000494 +In 8.73006 0.13947 0.16869 -0.000819 0.002371 0.000494 +In 0.13959 8.832 5.69539 0.000852 0.000299 0.004034 +In 11.66246 5.90066 8.77678 -0.000745 -0.001463 -0.001516 +In 8.832 0.13959 5.69539 0.000299 0.000852 0.004034 +In 8.83174 5.71652 0.16704 0.00371 -0.001971 0.002185 +In 5.90066 11.66246 8.77678 -0.001463 -0.000745 -0.001516 +In 5.71652 8.83174 0.16704 -0.001971 0.00371 0.002185 +In 8.73082 5.71707 5.69658 -0.002215 -0.003185 0.000563 +In 5.71707 8.73082 5.69658 -0.003185 -0.002215 0.000563 +In 5.90031 5.90031 8.79439 -0.000322 -0.000322 0.007514 +In 2.92762 8.7811 8.78442 -0.000903 0.003197 0.002055 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4.38224 4.38224 4.41018 -0.001234 -0.001234 -0.002858 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712856 stress="4.55437 0.00328 0.03596 0.00328 4.55437 0.03596 0.03596 0.03596 14.08662" pbc="T T T" +In 8.78367 8.78367 10.06753 0.002507 0.002507 0.000331 +In 8.78884 8.78884 7.50388 0.00155 0.00155 -0.001822 +In 11.6619 11.6619 8.8003 -0.000966 -0.000966 0.001726 +In 0.14062 8.72835 0.16865 -0.000569 -0.000985 0.000151 +In 8.72835 0.14062 0.16865 -0.000985 -0.000569 0.000151 +In 0.13999 8.83373 5.6961 -0.001902 0.0005 0.000853 +In 11.66185 5.90093 8.77122 -0.000273 -0.00017 -0.002005 +In 8.83373 0.13999 5.6961 0.0005 -0.001902 0.000853 +In 8.83392 5.71517 0.168 0.001264 0.002835 -0.000338 +In 5.90093 11.66185 8.77122 -0.00017 -0.000273 -0.002005 +In 5.71517 8.83392 0.168 0.002835 0.001264 -0.000338 +In 8.72797 5.71474 5.69512 -0.000789 0.000909 0.001567 +In 5.71474 8.72797 5.69512 0.000909 -0.000789 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energy=-308.41713559 stress="4.56005 0.00229 0.03509 0.00229 4.56005 0.03509 0.03509 0.03509 14.09021" pbc="T T T" +In 8.78363 8.78363 10.06754 0.002207 0.002207 -6.4e-5 +In 8.78875 8.78875 7.50389 0.001197 0.001197 -0.001446 +In 11.6619 11.6619 8.8001 -0.001 -0.001 0.001727 +In 0.14053 8.72839 0.16868 -0.000394 -0.000627 8.5e-5 +In 8.72839 0.14053 0.16868 -0.000627 -0.000394 8.5e-5 +In 0.13992 8.83368 5.69608 -0.001413 0.000279 0.000604 +In 11.6619 5.90088 8.77137 -0.000293 5.9e-5 -0.001226 +In 8.83368 0.13992 5.69608 0.000279 -0.001413 0.000604 +In 8.83388 5.71526 0.16802 0.000756 0.002371 -0.000435 +In 5.90088 11.6619 8.77137 5.9e-5 -0.000293 -0.001226 +In 5.71526 8.83388 0.16802 0.002371 0.000756 -0.000435 +In 8.72804 5.71483 5.69512 -0.000489 0.000929 0.001665 +In 5.71483 8.72804 5.69512 0.000929 -0.000489 0.001665 +In 5.90071 5.90071 8.80019 0.000666 0.000666 0.000751 +In 2.92781 8.78166 8.78591 -9.0e-6 -0.000105 -0.000427 +In 8.78166 2.92781 8.78591 -0.000105 -9.0e-6 -0.000427 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10.46294 7.09784 6.86976 9.9e-5 0.001122 -0.00091 +P 7.09784 10.46294 6.86976 0.001122 9.9e-5 -0.00091 +P 7.10086 7.10086 10.6996 -0.000168 -0.000168 -0.001263 +P 1.44936 10.23733 7.33219 -0.001261 0.000589 0.000573 +P 1.44959 7.32535 10.23937 -0.001658 -0.000949 -0.000562 +P 10.23733 1.44936 7.33219 0.000589 -0.001261 0.000573 +P 10.27081 7.29187 1.52528 7.3e-5 -0.00037 -0.00116 +P 7.32535 1.44959 10.23937 -0.000949 -0.001658 -0.000562 +P 7.29187 10.27081 1.52528 -0.00037 7.3e-5 -0.00116 +P 10.27111 10.27111 4.33882 -0.000404 -0.000404 0.001296 +P 10.2375 4.4061 10.23939 0.001112 0.001143 -0.000583 +P 4.4061 10.2375 10.23939 0.001143 0.001112 -0.000583 +P 7.29202 7.29202 4.33814 -8.1e-5 -8.1e-5 0.000352 +P 7.32547 4.4059 7.33227 -0.001507 0.000626 -0.000574 +P 4.4059 7.32547 7.33227 0.000626 -0.001507 -0.000574 +P 1.45272 1.45272 10.21649 -0.000382 -0.000382 0.000276 +P 1.54902 10.28536 1.50507 -0.001411 0.001554 -0.000975 +P 10.28536 1.54902 1.50507 0.001554 -0.001411 -0.000975 +P 1.54778 7.27776 4.35788 0.00317 0.000846 -0.000385 +P 1.45254 4.40391 7.35366 -0.000848 -0.001044 0.000484 +P 7.27776 1.54778 4.35788 0.000846 0.00317 -0.000385 +P 4.40391 1.45254 7.35366 -0.001044 -0.000848 0.000484 +P 7.27802 4.30705 1.50565 0.000407 -0.001735 0.000801 +P 4.30705 7.27802 1.50565 -0.001735 0.000407 0.000801 +P 10.2848 4.30642 4.35844 -0.000352 -1.0e-6 0.000564 +P 4.30642 10.2848 4.35844 -1.0e-6 -0.000352 0.000564 +P 4.40339 4.40339 10.21762 -8.4e-5 -8.4e-5 -0.000291 +P 1.47285 1.47285 4.41022 -0.00017 -0.00017 -0.000374 +P 1.47342 4.38207 1.45409 -0.00047 0.000331 0.000146 +P 4.38207 1.47342 1.45409 0.000331 -0.00047 0.000146 +P 4.38222 4.38222 4.40977 0.000303 0.000303 0.000767 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.32300748 stress="5.30389 -0.07315 -0.24579 -0.07315 5.30389 -0.24579 -0.24579 -0.24579 13.52578" pbc="T T T" +In 8.78095 8.78095 10.08476 -0.012844 -0.012844 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41309735 stress="4.58401 0.04947 -0.02947 0.04947 4.58401 -0.02947 -0.02947 -0.02947 14.14343" pbc="T T T" +In 8.78175 8.78175 10.06503 0.00189 0.00189 0.02448 +In 8.78286 8.78286 7.50293 0.004145 0.004145 -0.019858 +In 11.66111 11.66111 8.79545 0.000248 0.000248 -0.012101 +In 0.14363 8.73823 0.1717 0.004496 -0.007024 -0.015009 +In 8.73823 0.14363 0.1717 -0.007024 0.004496 -0.015009 +In 0.14303 8.8259 5.69343 0.00491 0.010501 0.008002 +In 11.66321 5.89905 8.77844 -0.000997 0.003579 -0.004024 +In 8.8259 0.14303 5.69343 0.010501 0.00491 0.008002 +In 8.82662 5.71581 0.16667 0.004674 -0.00905 -0.009223 +In 5.89905 11.66321 8.77844 0.003579 -0.000997 -0.004024 +In 5.71581 8.82662 0.16667 -0.00905 0.004674 -0.009223 +In 8.73795 5.71524 5.69861 -0.014562 -0.006938 0.003425 +In 5.71524 8.73795 5.69861 -0.006938 -0.014562 0.003425 +In 5.89852 5.89852 8.79299 0.006049 0.006049 -0.00989 +In 2.92797 8.78106 8.78476 -0.001407 -0.001802 -0.006177 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92019474 stress="5.29803 -0.62957 0.00048 -0.62957 5.29803 0.00048 0.00048 0.00048 4.40767" pbc="T T T" +In 8.78318 8.78318 9.02785 0.001086 0.001086 0.009052 +In 10.411 10.411 10.34736 -0.00058 -0.00058 -0.012435 +In 10.53769 7.02636 7.1207 0.002343 -0.00161 0.000647 +In 7.02636 10.53769 7.1207 -0.00161 0.002343 0.000647 +In 7.1554 7.1554 10.34694 -0.003652 -0.003652 -0.009958 +In 1.49371 10.23414 7.31951 -0.002274 0.003067 -0.001462 +In 1.49406 7.34995 10.30494 -0.003268 -0.004447 0.010035 +In 10.23414 1.49371 7.31951 0.003067 -0.002274 -0.001462 +In 10.24031 7.32421 1.47417 -0.003736 0.003507 -0.001322 +In 7.34995 1.49406 10.30494 -0.004447 -0.003268 0.010035 +In 7.32421 10.24031 1.47417 0.003507 -0.003736 -0.001322 +In 10.18573 10.18573 4.50814 -0.000337 -0.000337 0.007984 +In 10.21408 4.36351 10.30467 0.005724 0.002305 0.009169 +In 4.36351 10.21408 10.30467 0.002305 0.005724 0.009169 +In 7.37791 7.37791 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076701 stress="5.27924 -0.61086 0.00053 -0.61086 5.27924 0.00053 0.00053 0.00053 4.37267" pbc="T T T" +In 8.78236 8.78236 9.02799 0.001974 0.001974 -0.005659 +In 10.4112 10.4112 10.34343 0.002618 0.002618 -6.3e-5 +In 10.53788 7.02621 7.11893 -0.002697 0.003766 -0.005618 +In 7.02621 10.53788 7.11893 0.003766 -0.002697 -0.005618 +In 7.15368 7.15368 10.34298 -0.005105 -0.005105 0.000607 +In 1.49411 10.23289 7.31961 0.004063 -0.002703 0.000529 +In 1.49382 7.34858 10.30912 -0.003313 0.001255 -0.001781 +In 10.23289 1.49411 7.31961 -0.002703 0.004063 0.000529 +In 10.23687 7.32727 1.4739 0.000217 -0.000356 -0.001242 +In 7.34858 1.49382 10.30912 0.001255 -0.003313 -0.001781 +In 7.32727 10.23687 1.4739 -0.000356 0.000217 -0.001242 +In 10.18582 10.18582 4.51237 -0.001349 -0.001349 0.003321 +In 10.21574 4.36301 10.30918 -0.001189 0.004083 -0.002505 +In 4.36301 10.21574 10.30918 0.004083 -0.001189 -0.002505 +In 7.37807 7.37807 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0.003478 -0.00065 0.001759 +P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" +In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 +In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 +In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 +In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 +In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 +In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 +In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 +In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 +In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 +In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 +In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 +In 10.24281 10.24281 4.40187 -0.002379 -0.002379 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1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 +In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 +In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 +In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 +In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 +In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 +In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 +In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 +In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 +In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 +In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 +In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 +In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 +In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 +In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 +P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 +P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 +P 0.01807 8.77349 0.02696 0.000508 -0.00121 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2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 +P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 +P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 +P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 +P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 +P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 +P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 +P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 +P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 +P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 +P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" +In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 +In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 +In 10.24717 6.96354 7.14453 0.036767 -0.006577 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0.011328 0.003097 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" +In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 +In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 +In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 +In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 +In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 +In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 +In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 +In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 +In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 +In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 +In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 +In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 +In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 +In 4.38559 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energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" +In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 +In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 +In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 +In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 +In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 +In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 +In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 +In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 +In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 +In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 +In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 +In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 +In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 +In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 +In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 +In 7.2714 4.38102 7.33043 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7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 +P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 +P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 +P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 +P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 +P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 +P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 +P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 +P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 +P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 +P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 +P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 +P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 +P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 +P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 +P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 +P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 +P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 +P 0.00361 0.00361 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pbc="T T T" +In 8.96902 8.96902 9.30784 -0.023249 -0.023249 -0.058462 +In 10.595 10.595 10.52717 0.036673 0.036673 0.037102 +In 10.3102 7.21556 7.16711 -0.015028 -0.007684 -0.001068 +In 7.21556 10.3102 7.16711 -0.007684 -0.015028 -0.001068 +In 7.15212 7.15212 10.33968 -0.004145 -0.004145 -0.003146 +In 1.48891 10.24775 7.32814 0.002461 -0.008639 0.00136 +In 1.47105 7.33569 10.25113 0.005307 0.004366 -0.00558 +In 10.24775 1.48891 7.32814 -0.008639 0.002461 0.00136 +In 10.23541 7.33199 1.46729 -0.009944 8.6e-5 -0.003219 +In 7.33569 1.47105 10.25113 0.004366 0.005307 -0.00558 +In 7.33199 10.23541 1.46729 8.6e-5 -0.009944 -0.003219 +In 10.24873 10.24873 4.38627 -0.002797 -0.002797 -0.00206 +In 10.24298 4.38766 10.2562 -0.007225 -0.0015 6.0e-5 +In 4.38766 10.24298 10.2562 -0.0015 -0.007225 6.0e-5 +In 7.30831 7.30831 4.38663 -0.003862 -0.003862 -0.008875 +In 7.32475 4.37303 7.29512 -0.00728 -0.003822 -0.004453 +In 4.37303 7.32475 7.29512 -0.003822 -0.00728 -0.004453 +In 1.53226 1.53226 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21753989 stress="4.26171 3.3039 2.66853 3.3039 4.26171 2.66853 2.66853 2.66853 4.01446" pbc="T T T" +In 8.99691 8.99691 9.29356 0.025733 0.025733 0.045966 +In 10.61434 10.61434 10.55451 -0.012233 -0.012233 0.025416 +In 10.30287 7.20848 7.17022 -0.008243 -0.010752 -0.003823 +In 7.20848 10.30287 7.17022 -0.010752 -0.008243 -0.003823 +In 7.15741 7.15741 10.32141 0.006311 0.006311 -0.00515 +In 1.48969 10.24603 7.32766 -0.012219 -0.010369 0.004304 +In 1.47563 7.33598 10.25026 -0.00312 -0.002515 -0.007957 +In 10.24603 1.48969 7.32766 -0.010369 -0.012219 0.004304 +In 10.23278 7.33299 1.46531 -0.00194 -0.004569 -0.006596 +In 7.33598 1.47563 10.25026 -0.002515 -0.00312 -0.007957 +In 7.33299 10.23278 1.46531 -0.004569 -0.00194 -0.006596 +In 10.248 10.248 4.38537 -0.000725 -0.000725 0.006452 +In 10.24549 4.38789 10.25811 -0.007326 -0.004945 -0.00961 +In 4.38789 10.24549 10.25811 -0.004945 -0.007326 -0.00961 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5.84473 5.85472 -0.005707 0.00296 0.005388 +P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 +P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 +P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 +P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 +P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 +P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" +In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 +In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 +In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 +In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 +In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 +In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 +In 1.46534 7.33952 10.25368 0.011654 -0.005352 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0.01422 +P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 +P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz new file mode 100644 index 0000000000..03492a0ba6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz @@ -0,0 +1,22579 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" +In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 +In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 +In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 +In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 +In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 +In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 +In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 +In 8.76466 5.77721 0.05676 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1.47103 1.47103 4.36986 0.089816 0.089816 0.177462 +P 1.45609 4.39767 1.45765 0.026112 -0.011191 -0.015998 +P 4.39767 1.45609 1.45765 -0.011191 0.026112 -0.015998 +P 4.38272 4.38272 4.36986 -0.02597 -0.02597 0.30266 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21749882 stress="-1.091 2.08239 -0.01731 2.08239 -1.091 -0.01731 -0.01731 -0.01731 3.16549" pbc="T T T" +In 8.78304 8.78304 8.26406 -0.000556 -0.000556 0.020809 +In 0.05489 0.05489 8.71351 0.000523 0.000523 -0.012281 +In 0.07095 8.79328 0.03938 -0.001147 -0.00523 0.003945 +In 8.79328 0.07095 0.03938 -0.00523 -0.001147 0.003945 +In 0.0507 8.80712 5.7591 -0.005224 0.001916 -0.000853 +In 11.68538 5.87758 8.79616 0.004784 -0.007728 0.001344 +In 8.80712 0.0507 5.7591 0.001916 -0.005224 -0.000853 +In 8.77067 5.78505 0.03915 0.004055 0.000622 0.001001 +In 5.87758 11.68538 8.79616 -0.007728 0.004784 0.001344 +In 5.78505 8.77067 0.03915 0.000622 0.004055 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1.44894 0.002646 -0.00167 -0.004323 +P 4.37715 4.37715 4.39409 0.00565 0.00565 -0.005574 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21767879 stress="-1.09065 2.05739 -0.0176 2.05739 -1.09065 -0.0176 -0.0176 -0.0176 3.12124" pbc="T T T" +In 8.78317 8.78317 8.26441 -0.000835 -0.000835 0.041323 +In 0.05489 0.05489 8.71305 -2.9e-5 -2.9e-5 -0.011601 +In 0.07123 8.7931 0.03872 -0.003831 -0.005738 0.004184 +In 8.7931 0.07123 0.03872 -0.005738 -0.003831 0.004184 +In 0.05026 8.80723 5.75952 -0.005594 0.002799 -0.002872 +In 11.686 5.87717 8.79603 0.003409 -0.007983 0.004012 +In 8.80723 0.05026 5.75952 0.002799 -0.005594 -0.002872 +In 8.7707 5.78481 0.03869 0.005653 0.002584 0.000557 +In 5.87717 11.686 8.79603 -0.007983 0.003409 0.004012 +In 5.78481 8.7707 0.03869 0.002584 0.005653 0.000557 +In 8.75611 5.80676 5.76116 0.003808 0.00811 -0.007799 +In 5.80676 8.75611 5.76116 0.00811 0.003808 -0.007799 +In 5.80158 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21844972 stress="-1.12071 2.17034 0.00497 2.17034 -1.12071 0.00497 0.00497 0.00497 3.10619" pbc="T T T" +In 8.7833 8.7833 8.26856 -0.001623 -0.001623 0.026462 +In 0.05489 0.05489 8.71133 0.003898 0.003898 -0.010584 +In 0.07132 8.79232 0.0381 -0.002324 -0.003095 -0.003387 +In 8.79232 0.07132 0.0381 -0.003095 -0.002324 -0.003387 +In 0.0491 8.80764 5.75989 -0.007951 -0.001547 -0.006209 +In 11.68723 5.87586 8.79618 -0.000453 -0.001714 -0.003257 +In 8.80764 0.0491 5.75989 -0.001547 -0.007951 -0.006209 +In 8.77124 5.78466 0.03804 0.001721 0.003716 -0.00531 +In 5.87586 11.68723 8.79618 -0.001714 -0.000453 -0.003257 +In 5.78466 8.77124 0.03804 0.003716 0.001721 -0.00531 +In 8.75629 5.80804 5.76087 0.00059 0.006499 -0.005739 +In 5.80804 8.75629 5.76087 0.006499 0.00059 -0.005739 +In 5.80179 5.80179 8.71201 -0.003154 -0.003154 -0.007496 +In 2.92747 8.78268 8.75767 0.00248 7.1e-5 -0.002902 +In 8.78268 2.92747 8.75767 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0.0321 0.0321 0.0321 3.10053" pbc="T T T" +In 8.78346 8.78346 8.2737 -0.00266 -0.00266 0.006352 +In 0.05489 0.05489 8.70921 0.008743 0.008743 -0.007591 +In 0.07142 8.79135 0.03733 -0.000366 0.001187 -0.011977 +In 8.79135 0.07142 0.03733 0.001187 -0.000366 -0.011977 +In 0.04767 8.80815 5.76036 -0.009614 -0.007379 -0.010698 +In 11.68876 5.87424 8.79637 -0.006627 0.007556 -0.012467 +In 8.80815 0.04767 5.76036 -0.007379 -0.009614 -0.010698 +In 8.77191 5.78449 0.03725 -0.003886 0.005191 -0.011713 +In 5.87424 11.68876 8.79637 0.007556 -0.006627 -0.012467 +In 5.78449 8.77191 0.03725 0.005191 -0.003886 -0.011713 +In 8.75651 5.80964 5.76052 -0.00357 0.003292 -0.002841 +In 5.80964 8.75651 5.76052 0.003292 -0.00357 -0.002841 +In 5.80204 5.80204 8.71114 -0.010506 -0.010506 -0.018294 +In 2.92769 8.78288 8.75705 0.001961 -0.008057 -0.005731 +In 8.78288 2.92769 8.75705 -0.008057 0.001961 -0.005731 +In 8.7813 8.7813 2.881 0.001648 0.001648 -0.00379 +In 2.93487 0.00403 11.69318 -0.000427 -0.002059 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-0.00114 0.004144 0.019762 +P 7.23947 10.32496 7.13425 0.004144 -0.00114 0.019762 +P 7.11224 7.11224 10.39345 0.001628 0.001628 0.021935 +P 1.47485 10.24146 7.27985 -0.002639 0.004184 0.003734 +P 1.46875 7.32886 10.22748 -0.006514 0.003528 0.000624 +P 10.24146 1.47485 7.27985 0.004184 -0.002639 0.003734 +P 10.25628 7.30731 1.43991 -0.001214 0.0005 0.010423 +P 7.32886 1.46875 10.22748 0.003528 -0.006514 0.000624 +P 7.30731 10.25628 1.43991 0.0005 -0.001214 0.010423 +P 10.25312 10.25312 4.33577 -0.00797 -0.00797 -0.005355 +P 10.23432 4.38714 10.22796 0.005604 0.004233 0.003366 +P 4.38714 10.23432 10.22796 0.004233 0.005604 0.003366 +P 7.30989 7.30989 4.33587 0.009384 0.009384 -0.006287 +P 7.32235 4.38122 7.28056 0.007169 0.010243 0.006431 +P 4.38122 7.32235 7.28056 0.010243 0.007169 0.006431 +P 1.47771 1.47771 10.23577 -0.004742 -0.004742 0.004566 +P 1.51406 10.26333 1.49433 -0.012018 0.004221 0.006965 +P 10.26333 1.51406 1.49433 0.004221 -0.012018 0.006965 +P 1.4839 7.29716 4.36766 0.00309 -0.001236 -0.001353 +P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 +P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 +P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 +P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 +P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 +P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 +P 4.37444 10.26836 4.36871 -0.003608 0.003492 -0.012658 +P 4.3781 4.3781 10.23454 0.005692 0.005692 0.018719 +P 1.47729 1.47729 4.39268 0.009353 0.009353 -0.014604 +P 1.46272 4.3941 1.44733 0.005815 -0.007436 0.024356 +P 4.3941 1.46272 1.44733 -0.007436 0.005815 0.024356 +P 4.37892 4.37892 4.39296 -0.005843 -0.005843 -0.003963 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2191496 stress="-1.13613 1.96263 -0.02451 1.96263 -1.13613 -0.02451 -0.02451 -0.02451 3.1006" pbc="T T T" +In 8.78317 8.78317 8.2744 -0.001083 -0.001083 0.018425 +In 0.05585 0.05585 8.70837 -0.003194 -0.003194 0.007598 +In 0.07138 8.79148 0.03601 -0.001218 -0.002907 0.009342 +In 8.79148 0.07138 0.03601 -0.002907 -0.001218 0.009342 +In 0.04662 8.80734 5.75919 -0.002138 -0.001071 0.002963 +In 11.68803 5.87507 8.795 0.005952 -0.004471 0.000569 +In 8.80734 0.04662 5.75919 -0.001071 -0.002138 0.002963 +In 8.77148 5.78506 0.03596 0.006984 -0.000678 0.007686 +In 5.87507 11.68803 8.795 -0.004471 0.005952 0.000569 +In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 +In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 +In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 +In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 +In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 +In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 +In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 +In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 +In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 +In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 +In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 +In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 +In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 +In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 +In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 +In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 +In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 +In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 +In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 +In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 +In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 +In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 +In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 +P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 +P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 +P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 +P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 +P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 +P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 +P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 +P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 +P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 +P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 +P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 +P 10.25225 10.25225 4.33518 -0.00169 -0.00169 -0.001571 +P 10.23493 4.3876 10.22833 -0.001555 0.001506 -0.006716 +P 4.3876 10.23493 10.22833 0.001506 -0.001555 -0.006716 +P 7.31092 7.31092 4.33518 0.00144 0.00144 0.000197 +P 7.32313 4.38234 7.28127 -0.005756 -0.004513 -0.012469 +P 4.38234 7.32313 7.28127 -0.004513 -0.005756 -0.012469 +P 1.47719 1.47719 10.23627 0.006415 0.006415 -0.003917 +P 1.51275 10.26379 1.49509 0.007206 -0.011694 0.001624 +P 10.26379 1.51275 1.49509 -0.011694 0.007206 0.001624 +P 1.48424 7.29702 4.36751 -0.005175 -0.005452 0.001606 +P 1.45386 4.40173 7.33239 0.000398 0.010885 -0.006169 +P 7.29702 1.48424 4.36751 -0.005452 -0.005175 0.001606 +P 4.40173 1.45386 7.33239 0.010885 0.000398 -0.006169 +P 7.30075 4.34278 1.49531 0.00247 -0.000594 -0.002106 +P 4.34278 7.30075 1.49531 -0.000594 0.00247 -0.002106 +P 10.26875 4.37404 4.36732 -0.000811 0.005647 0.010942 +P 4.37404 10.26875 4.36732 0.005647 -0.000811 0.010942 +P 4.37872 4.37872 10.23659 -0.003547 -0.003547 -0.014306 +P 1.47831 1.47831 4.39108 -0.004869 -0.004869 -0.000484 +P 1.46335 4.39328 1.45 -0.000334 0.002769 -0.006209 +P 4.39328 1.46335 1.45 0.002769 -0.000334 -0.006209 +P 4.37827 4.37827 4.39253 0.002995 0.002995 -0.009437 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21923076 stress="-1.13877 2.07665 -0.00576 2.07665 -1.13877 -0.00576 -0.00576 -0.00576 3.09945" pbc="T T T" +In 8.78326 8.78326 8.27417 -0.001558 -0.001558 0.014564 +In 0.05555 0.05555 8.70864 0.000578 0.000578 0.002554 +In 0.07139 8.79144 0.03643 -0.00107 -0.001757 0.00258 +In 8.79144 0.07139 0.03643 -0.001757 -0.00107 0.00258 +In 0.04695 8.8076 5.75956 -0.004502 -0.002991 -0.001287 +In 11.68827 5.87481 8.79544 0.00204 -0.000767 -0.003445 +In 8.8076 0.04695 5.75956 -0.002991 -0.004502 -0.001287 +In 8.77162 5.78488 0.03637 0.003679 0.001248 0.001539 +In 5.87481 11.68827 8.79544 -0.000767 0.00204 -0.003445 +In 5.78488 8.77162 0.03637 0.001248 0.003679 0.001539 +In 8.75624 5.80989 5.76031 0.006022 0.00418 -0.003697 +In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 +In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 +In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 +In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 +In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 +In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 +In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 +In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 +In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 +In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 +In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 +In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 +In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 +In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 +In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 +In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 +In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 +In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 +In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 +In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 +In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 +P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 +P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 +P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 +P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 +P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 +P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 +P 1.46826 7.32913 10.22753 -0.000436 -0.003243 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0.001673 +P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 +P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 +P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 +P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 +P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 +P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 +P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 +P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" +In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 +In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 +In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 +In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 +In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 +In 11.68834 5.87488 8.79484 0.002489 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0.0049 +In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 +In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 +In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 +In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 +In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 +In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 +In 8.78317 2.92899 2.94663 -0.001391 -0.000301 0.002637 +In 2.9285 2.9285 2.90559 0.000121 0.000121 0.000762 +P 8.78327 8.78327 10.65787 0.000596 0.000596 0.01211 +P 10.45455 10.45455 10.39652 0.001839 0.001839 0.002111 +P 10.32428 7.24017 7.13631 -0.003843 0.00273 0.000574 +P 7.24017 10.32428 7.13631 0.00273 -0.003843 0.000574 +P 7.11144 7.11144 10.39508 -0.002762 -0.002762 -0.000152 +P 1.47447 10.24157 7.27959 -0.001142 -0.001593 -0.004487 +P 1.46809 7.32886 10.22724 0.001413 -0.002137 0.000644 +P 10.24157 1.47447 7.27959 -0.001593 -0.001142 -0.004487 +P 10.25625 7.30736 1.44085 0.001737 -0.000918 -0.002954 +P 7.32886 1.46809 10.22724 -0.002137 0.001413 0.000644 +P 7.30736 10.25625 1.44085 -0.000918 0.001737 -0.002954 +P 10.25198 10.25198 4.33497 -0.00065 -0.00065 -0.000968 +P 10.23492 4.38778 10.22792 0.001443 -0.000861 -0.00101 +P 4.38778 10.23492 10.22792 -0.000861 0.001443 -0.00101 +P 7.31119 7.31119 4.33509 0.001948 0.001948 -0.001223 +P 7.32285 4.38221 7.28051 -0.000705 1.2e-5 -0.006295 +P 4.38221 7.32285 7.28051 1.2e-5 -0.000705 -0.006295 +P 1.47756 1.47756 10.23607 0.001279 0.001279 0.003945 +P 1.51303 10.26305 1.49533 0.000903 -0.002345 5.0e-5 +P 10.26305 1.51303 1.49533 -0.002345 0.000903 5.0e-5 +P 1.48393 7.29662 4.3676 -0.001737 -0.00192 0.000545 +P 1.45399 4.40224 7.33205 0.001103 0.000353 -0.003757 +P 7.29662 1.48393 4.3676 -0.00192 -0.001737 0.000545 +P 4.40224 1.45399 7.33205 0.000353 0.001103 -0.003757 +P 7.30096 4.34288 1.49533 0.001791 0.001381 -0.0004 +P 4.34288 7.30096 1.49533 0.001381 0.001791 -0.0004 +P 10.26875 4.37437 4.36786 0.000288 0.000138 0.001063 +P 4.37437 10.26875 4.36786 0.000138 0.000288 0.001063 +P 4.37857 4.37857 10.23592 -0.000946 -0.000946 0.002983 +P 1.47814 1.47814 4.39078 -0.002829 -0.002829 -0.001398 +P 1.46343 4.39334 1.45 -0.00186 0.001148 -0.0019 +P 4.39334 1.46343 1.45 0.001148 -0.00186 -0.0019 +P 4.37838 4.37838 4.3918 0.001686 0.001686 -0.003579 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" +In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 +In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 +In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 +In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 +In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 +In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 +In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 +In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 +In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 +In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 +In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 +In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 +In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 +In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 +In 8.78208 2.92798 8.75658 0.000659 0.000629 -0.004284 +In 8.78178 8.78178 2.87915 -0.00169 -0.00169 -0.00371 +In 2.93487 0.00387 11.69382 0.000499 -0.002156 0.002794 +In 0.00387 2.93487 11.69382 -0.002156 0.000499 0.002794 +In 0.02584 0.02584 2.91156 -0.002393 -0.002393 -0.000185 +In 2.94167 0.01772 5.84771 -0.000811 0.001319 0.00358 +In 0.01772 2.94167 5.84771 0.001319 -0.000811 0.00358 +In 2.92129 5.8528 11.69347 0.001067 0.001799 0.001123 +In 11.70477 5.86052 2.91197 0.001408 -0.001563 0.002322 +In 5.8528 2.92129 11.69347 0.001799 0.001067 0.001123 +In 5.86052 11.70477 2.91197 -0.001563 0.001408 0.002322 +In 2.91504 5.83897 5.84831 0.001286 0.001605 0.003972 +In 5.83897 2.91504 5.84831 0.001605 0.001286 0.003972 +In 5.82981 5.82981 2.91151 0.00557 0.00557 -0.000594 +In 2.92797 2.92797 8.774 0.002271 0.002271 -0.000104 +In 2.92892 8.78303 2.94683 0.001209 -0.002387 0.00599 +In 8.78303 2.92892 2.94683 -0.002387 0.001209 0.00599 +In 2.92853 2.92853 2.90576 -0.000109 -0.000109 -0.000232 +P 8.78329 8.78329 10.65896 0.000953 0.000953 0.015237 +P 10.45539 10.45539 10.39674 -0.004139 -0.004139 0.005788 +P 10.32367 7.24057 7.1369 -0.002042 0.002351 -0.00082 +P 7.24057 10.32367 7.1369 0.002351 -0.002042 -0.00082 +P 7.11049 7.11049 10.39508 0.00386 0.00386 0.004091 +P 1.47428 10.24136 7.27904 -0.001031 -0.000326 -0.002988 +P 1.46791 7.32859 10.22695 0.003259 -0.000967 0.004208 +P 10.24136 1.47428 7.27904 -0.000326 -0.001031 -0.002988 +P 10.25632 7.30738 1.44101 0.002577 -0.001903 -0.005613 +P 7.32859 1.46791 10.22695 -0.000967 0.003259 0.004208 +P 7.30738 10.25632 1.44101 -0.001903 0.002577 -0.005613 +P 10.25143 10.25143 4.33456 0.002465 0.002465 0.000842 +P 10.23511 4.38812 10.22762 0.002138 -0.004147 0.001517 +P 4.38812 10.23511 10.22762 -0.004147 0.002138 0.001517 +P 7.31179 7.31179 4.33476 -0.000152 -0.000152 -0.000592 +P 7.32283 4.38244 7.27996 0.000232 -0.000169 -0.006129 +P 4.38244 7.32283 7.27996 -0.000169 0.000232 -0.006129 +P 1.47777 1.47777 10.23603 -0.000352 -0.000352 0.009188 +P 1.5129 10.26244 1.49582 0.000715 0.002026 -0.003331 +P 10.26244 1.5129 1.49582 0.002026 0.000715 -0.003331 +P 1.48373 7.29616 4.36763 -0.000936 0.000314 0.000368 +P 1.45435 4.40224 7.33189 -4.5e-5 -0.002191 -0.005076 +P 7.29616 1.48373 4.36763 0.000314 -0.000936 0.000368 +P 4.40224 1.45435 7.33189 -0.002191 -4.5e-5 -0.005076 +P 7.30126 4.34325 1.49571 0.001115 0.000632 -0.002525 +P 4.34325 7.30126 1.49571 0.000632 0.001115 -0.002525 +P 10.26888 4.37458 4.36795 1.4e-5 -0.002465 -0.001386 +P 4.37458 10.26888 4.36795 -0.002465 1.4e-5 -0.001386 +P 4.37862 4.37862 10.2359 -0.001296 -0.001296 0.009822 +P 1.4783 1.4783 4.38996 -0.005388 -0.005388 0.002304 +P 1.46373 4.39314 1.45086 -0.005445 0.002846 -0.007503 +P 4.39314 1.46373 1.45086 0.002846 -0.005445 -0.007503 +P 4.37828 4.37828 4.39091 0.003233 0.003233 0.000648 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21961163 stress="-1.16382 2.05736 0.01199 2.05736 -1.16382 0.01199 0.01199 0.01199 3.11203" pbc="T T T" +In 8.7825 8.7825 8.27905 -0.002332 -0.002332 0.010721 +In 0.05637 0.05637 8.70808 0.001072 0.001072 -0.003823 +In 0.07121 8.79081 0.03634 0.003657 -0.001265 -0.002127 +In 8.79081 0.07121 0.03634 -0.001265 0.003657 -0.002127 +In 0.04514 8.80625 5.75888 0.000128 0.000251 0.001217 +In 11.68872 5.87475 8.79352 0.002508 -0.002716 -0.000493 +In 8.80625 0.04514 5.75888 0.000251 0.000128 0.001217 +In 8.77249 5.78549 0.03607 0.001435 -0.002335 -0.002915 +In 5.87475 11.68872 8.79352 -0.002716 0.002508 -0.000493 +In 5.78549 8.77249 0.03607 -0.002335 0.001435 -0.002915 +In 8.75757 5.81143 5.75939 -0.001316 0.000654 0.000871 +In 5.81143 8.75757 5.75939 0.000654 -0.001316 0.000871 +In 5.80035 5.80035 8.70886 -0.001491 -0.001491 -0.003373 +In 2.92808 8.78206 8.75622 8.2e-5 0.000334 -0.002788 +In 8.78206 2.92808 8.75622 0.000334 8.2e-5 -0.002788 +In 8.78177 8.78177 2.87831 -0.000371 -0.000371 -0.002957 +In 2.93492 0.0037 11.69444 -0.000512 -0.002761 -0.000184 +In 0.0037 2.93492 11.69444 -0.002761 -0.000512 -0.000184 +In 0.02545 0.02545 2.91168 -0.001835 -0.001835 -0.003862 +In 2.94147 0.01801 5.84759 -0.0007 -0.000786 0.001934 +In 0.01801 2.94147 5.84759 -0.000786 -0.0007 0.001934 +In 2.92128 5.85301 11.69407 0.001748 0.001659 -6.3e-5 +In 11.70474 5.86044 2.91204 0.000458 -0.00149 0.001526 +In 5.85301 2.92128 11.69407 0.001659 0.001748 -6.3e-5 +In 5.86044 11.70474 2.91204 -0.00149 0.000458 0.001526 +In 2.9154 5.8388 5.84821 -0.000619 0.001556 0.000725 +In 5.8388 2.9154 5.84821 0.001556 -0.000619 0.000725 +In 5.8304 5.8304 2.91178 0.003802 0.003802 -0.004018 +In 2.92821 2.92821 8.77435 0.00042 0.00042 0.000393 +In 2.92896 8.78274 2.94745 0.000149 -0.001288 0.002466 +In 8.78274 2.92896 2.94745 -0.001288 0.000149 0.002466 +In 2.92854 2.92854 2.90585 -0.001094 -0.001094 -0.002567 +P 8.78338 8.78338 10.66092 0.00187 0.00187 0.008182 +P 10.45564 10.45564 10.39735 -0.002775 -0.002775 1.0e-6 +P 10.32309 7.24104 7.13725 0.000112 4.8e-5 0.001539 +P 7.24104 10.32309 7.13725 4.8e-5 0.000112 0.001539 +P 7.11015 7.11015 10.3954 0.003083 0.003083 -0.00129 +P 1.47408 10.24119 7.27843 0.000603 -0.000727 -0.000666 +P 1.46805 7.32833 10.22708 0.003722 -0.000407 -0.000371 +P 10.24119 1.47408 7.27843 -0.000727 0.000603 -0.000666 +P 10.25657 7.30724 1.44068 0.002493 -0.002571 -0.002774 +P 7.32833 1.46805 10.22708 -0.000407 0.003722 -0.000371 +P 7.30724 10.25657 1.44068 -0.002571 0.002493 -0.002774 +P 10.25124 10.25124 4.33435 0.000678 0.000678 0.001908 +P 10.23541 4.38802 10.22753 0.001206 -0.003569 -0.000508 +P 4.38802 10.23541 10.22753 -0.003569 0.001206 -0.000508 +P 7.3122 7.3122 4.33449 0.000323 0.000323 0.001099 +P 7.32282 4.38258 7.2791 0.001772 -0.000345 -0.001255 +P 4.38258 7.32282 7.2791 -0.000345 0.001772 -0.001255 +P 1.47788 1.47788 10.23673 -0.001981 -0.001981 0.004309 +P 1.51286 10.26218 1.49589 0.000693 0.000335 -0.00068 +P 10.26218 1.51286 1.49589 0.000335 0.000693 -0.00068 +P 1.48351 7.29587 4.36769 -0.000175 0.000233 0.002697 +P 1.45459 4.40207 7.33138 0.001238 -0.002922 -0.002246 +P 7.29587 1.48351 4.36769 0.000233 -0.000175 0.002697 +P 4.40207 1.45459 7.33138 -0.002922 0.001238 -0.002246 +P 7.30156 4.34356 1.49577 0.000996 3.3e-5 -0.000746 +P 4.34356 7.30156 1.49577 3.3e-5 0.000996 -0.000746 +P 10.26897 4.37453 4.36791 -0.000315 -0.001341 0.001887 +P 4.37453 10.26897 4.36791 -0.001341 -0.000315 0.001887 +P 4.37855 4.37855 10.23667 0.0014 0.0014 0.005978 +P 1.47798 1.47798 4.38957 -0.003407 -0.003407 0.00281 +P 1.46349 4.39322 1.45086 -0.002861 0.002191 -0.004951 +P 4.39322 1.46349 1.45086 0.002191 -0.002861 -0.004951 +P 4.37846 4.37846 4.39035 0.003364 0.003364 0.002298 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21971126 stress="-1.16691 2.06884 0.02431 2.06884 -1.16691 0.02431 0.02431 0.02431 3.0958" pbc="T T T" +In 8.78217 8.78217 8.28069 -0.00233 -0.00233 0.015918 +In 0.05673 0.05673 8.70726 -0.000359 -0.000359 0.003861 +In 0.07126 8.79049 0.03618 0.005669 0.00022 -0.002043 +In 8.79049 0.07126 0.03618 0.00022 0.005669 -0.002043 +In 0.04463 8.80581 5.75889 0.000743 0.002025 -0.000896 +In 11.68902 5.87454 8.7928 0.001874 -0.002094 0.002749 +In 8.80581 0.04463 5.75889 0.002025 0.000743 -0.000896 +In 8.77277 5.78563 0.03591 0.00208 -0.00456 -0.00456 +In 5.87454 11.68902 8.7928 -0.002094 0.001874 0.002749 +In 5.78563 8.77277 0.03591 -0.00456 0.00208 -0.00456 +In 8.7578 5.812 5.75935 -0.000522 -0.001384 -0.001824 +In 5.812 8.7578 5.75935 -0.001384 -0.000522 -0.001824 +In 5.79999 5.79999 8.70807 -0.000832 -0.000832 0.002651 +In 2.92819 8.78204 8.75585 -0.000474 -7.4e-5 -0.0011 +In 8.78204 2.92819 8.75585 -7.4e-5 -0.000474 -0.0011 +In 8.78176 8.78176 2.87744 0.001053 0.001053 -0.002002 +In 2.93497 0.00352 11.69507 -0.001589 -0.003259 -0.003404 +In 0.00352 2.93497 11.69507 -0.003259 -0.001589 -0.003404 +In 0.02504 0.02504 2.9118 -0.00118 -0.00118 -0.007624 +In 2.94126 0.01831 5.84747 -0.000553 -0.003039 0.000116 +In 0.01831 2.94126 5.84747 -0.003039 -0.000553 0.000116 +In 2.92126 5.85322 11.6947 0.002455 0.001426 -0.001402 +In 11.70471 5.86035 2.91213 -0.000574 -0.001338 0.000618 +In 5.85322 2.92126 11.6947 0.001426 0.002455 -0.001402 +In 5.86035 11.70471 2.91213 -0.001338 -0.000574 0.000618 +In 2.91577 5.83862 5.84812 -0.002673 0.001466 -0.002736 +In 5.83862 2.91577 5.84812 0.001466 -0.002673 -0.002736 +In 5.83101 5.83101 2.91206 0.001773 0.001773 -0.007563 +In 2.92845 2.92845 8.77471 -0.001545 -0.001545 0.001015 +In 2.929 8.78245 2.94808 -0.000959 -3.5e-5 -0.001445 +In 8.78245 2.929 2.94808 -3.5e-5 -0.000959 -0.001445 +In 2.92855 2.92855 2.90595 -0.002105 -0.002105 -0.004929 +P 8.78347 8.78347 10.66294 0.002827 0.002827 0.001012 +P 10.4559 10.4559 10.39798 -0.001448 -0.001448 -0.005943 +P 10.32249 7.24152 7.1376 0.002333 -0.002313 0.003985 +P 7.24152 10.32249 7.1376 -0.002313 0.002333 0.003985 +P 7.10979 7.10979 10.39573 0.002355 0.002355 -0.006815 +P 1.47386 10.24101 7.27779 0.002289 -0.001132 0.001719 +P 1.46819 7.32806 10.22721 0.004207 0.000167 -0.005082 +P 10.24101 1.47386 7.27779 -0.001132 0.002289 0.001719 +P 10.25682 7.3071 1.44033 0.002408 -0.003261 0.000194 +P 7.32806 1.46819 10.22721 0.000167 0.004207 -0.005082 +P 7.3071 10.25682 1.44033 -0.003261 0.002408 0.000194 +P 10.25105 10.25105 4.33413 -0.001148 -0.001148 0.003021 +P 10.23571 4.38792 10.22744 0.000261 -0.002975 -0.00259 +P 4.38792 10.23571 10.22744 -0.002975 0.000261 -0.00259 +P 7.31262 7.31262 4.33421 0.000814 0.000814 0.002853 +P 7.32282 4.38273 7.2782 0.003371 -0.000515 0.003755 +P 4.38273 7.32282 7.2782 -0.000515 0.003371 0.003755 +P 1.478 1.478 10.23745 -0.00365 -0.00365 -0.000722 +P 1.51282 10.26191 1.49597 0.000672 -0.001381 0.002041 +P 10.26191 1.51282 1.49597 -0.001381 0.000672 0.002041 +P 1.48329 7.29557 4.36775 0.000634 0.00016 0.005127 +P 1.45484 4.4019 7.33085 0.002561 -0.003662 0.000699 +P 7.29557 1.48329 4.36775 0.00016 0.000634 0.005127 +P 4.4019 1.45484 7.33085 -0.003662 0.002561 0.000699 +P 7.30186 4.34389 1.49582 0.000873 -0.000564 0.001078 +P 4.34389 7.30186 1.49582 -0.000564 0.000873 0.001078 +P 10.26906 4.37448 4.36787 -0.000651 -0.000194 0.005268 +P 4.37448 10.26906 4.36787 -0.000194 -0.000651 0.005268 +P 4.37848 4.37848 10.23746 0.004191 0.004191 0.001999 +P 1.47765 1.47765 4.38917 -0.001358 -0.001358 0.003342 +P 1.46325 4.39331 1.45087 -0.000196 0.001516 -0.002307 +P 4.39331 1.46325 1.45087 0.001516 -0.000196 -0.002307 +P 4.37866 4.37866 4.38977 0.003505 0.003505 0.004006 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.18960109 stress="-1.04107 2.57758 0.11073 2.57758 -1.04107 0.11073 0.11073 0.11073 3.27002" pbc="T T T" +In 8.78054 8.78054 8.25299 0.000599 0.000599 0.010094 +In 0.06168 0.06168 8.71142 -0.020403 -0.020403 0.003829 +In 0.07605 8.79762 0.05755 -0.02664 -0.009951 -0.032362 +In 8.79762 0.07605 0.05755 -0.009951 -0.02664 -0.032362 +In 0.0619 8.80294 5.74183 -0.021708 0.000327 0.064867 +In 11.67613 5.88511 8.79702 0.015315 -0.014893 -0.026354 +In 8.80294 0.0619 5.74183 0.000327 -0.021708 0.064867 +In 8.76435 5.77884 0.05641 0.016998 0.042757 -0.04948 +In 5.88511 11.67613 8.79702 -0.014893 0.015315 -0.026354 +In 5.77884 8.76435 0.05641 0.042757 0.016998 -0.04948 +In 8.75821 5.79371 5.74338 -0.016117 0.049377 0.077973 +In 5.79371 8.75821 5.74338 0.049377 -0.016117 0.077973 +In 5.79381 5.79381 8.71174 0.038212 0.038212 0.004097 +In 2.92878 8.78482 8.75997 -0.010134 -0.006601 -0.017819 +In 8.78482 2.92878 8.75997 -0.006601 -0.010134 -0.017819 +In 8.781 8.781 2.89557 -0.000317 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0.000575 -0.000309 +P 4.38003 4.38003 4.38783 -0.0013 -0.0013 0.001969 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22045305 stress="-1.21869 2.02313 0.08459 2.02313 -1.21869 0.08459 0.08459 0.08459 3.06681" pbc="T T T" +In 8.77862 8.77862 8.29136 -0.007832 -0.007832 -0.013028 +In 0.05666 0.05666 8.70643 -0.002802 -0.002802 0.003328 +In 0.07438 8.78932 0.03375 -0.000407 -0.002126 0.004236 +In 8.78932 0.07438 0.03375 -0.002126 -0.000407 0.004236 +In 0.04266 8.80552 5.7602 -0.002458 -0.000614 0.000416 +In 11.69157 5.87231 8.79175 -0.000333 0.000431 -0.001437 +In 8.80552 0.04266 5.7602 -0.000614 -0.002458 0.000416 +In 8.77429 5.78438 0.032 0.001182 0.00509 5.6e-5 +In 5.87231 11.69157 8.79175 0.000431 -0.000333 -0.001437 +In 5.78438 8.77429 0.032 0.00509 0.001182 5.6e-5 +In 8.75853 5.8136 5.76003 -0.000837 0.001761 0.000986 +In 5.8136 8.75853 5.76003 0.001761 -0.000837 0.000986 +In 5.79922 5.79922 8.70705 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" +In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 +In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 +In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 +In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 +In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 +In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 +In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 +In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 +In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 +In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 +In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 +In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 +In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 +In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 +In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 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1.4967 -0.000897 0.001115 -0.000114 +P 10.25994 1.51338 1.4967 0.001115 -0.000897 -0.000114 +P 1.48192 7.2952 4.36976 -2.2e-5 -0.001609 0.004454 +P 1.45701 4.39938 7.33034 0.001383 -0.000717 -0.002394 +P 7.2952 1.48192 4.36976 -0.001609 -2.2e-5 0.004454 +P 4.39938 1.45701 7.33034 -0.000717 0.001383 -0.002394 +P 7.30461 4.34481 1.49546 -0.001476 0.002346 -0.002173 +P 4.34481 7.30461 1.49546 0.002346 -0.001476 -0.002173 +P 10.26866 4.37409 4.37 0.000867 0.001914 0.004053 +P 4.37409 10.26866 4.37 0.001914 0.000867 0.004053 +P 4.3795 4.3795 10.2389 -0.000426 -0.000426 0.003145 +P 1.47629 1.47629 4.38738 0.001516 0.001516 0.002864 +P 1.46289 4.39338 1.44953 0.000351 0.001313 0.000309 +P 4.39338 1.46289 1.44953 0.001313 0.000351 0.000309 +P 4.38008 4.38008 4.38694 0.000459 0.000459 0.004909 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22100009 stress="-1.22604 1.99971 0.18691 1.99971 -1.22604 0.18691 0.18691 0.18691 3.01259" pbc="T T T" +In 8.77383 8.77383 8.29609 -0.016804 -0.016804 -0.004976 +In 0.0552 0.0552 8.70678 -0.002798 -0.002798 0.000405 +In 0.07617 8.78795 0.03261 0.003696 -0.001286 0.010824 +In 8.78795 0.07617 0.03261 -0.001286 0.003696 0.010824 +In 0.04062 8.80546 5.76218 5.0e-5 -0.002238 -0.005578 +In 11.69331 5.87085 8.79101 -0.002529 0.000128 -0.000956 +In 8.80546 0.04062 5.76218 -0.002238 5.0e-5 -0.005578 +In 8.7752 5.78531 0.02887 -0.000931 0.003707 -0.000429 +In 5.87085 11.69331 8.79101 0.000128 -0.002529 -0.000956 +In 5.78531 8.7752 0.02887 0.003707 -0.000931 -0.000429 +In 8.7587 5.81511 5.76186 0.000294 -0.001005 -0.007594 +In 5.81511 8.7587 5.76186 -0.001005 0.000294 -0.007594 +In 5.79943 5.79943 8.70757 -0.005554 -0.005554 0.001054 +In 2.92856 8.782 8.75218 0.001369 -0.00102 0.001121 +In 8.782 2.92856 8.75218 -0.00102 0.001369 0.001121 +In 8.78255 8.78255 2.87088 -0.000822 -0.000822 0.00513 +In 2.93364 0.00174 11.69512 0.002535 -0.000896 7.3e-5 +In 0.00174 2.93364 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" +In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 +In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 +In 0.07193 8.7957 0.0521 -0.008966 -0.0052 -0.037049 +In 8.7957 0.07193 0.0521 -0.0052 -0.008966 -0.037049 +In 0.05825 8.80338 5.7519 -0.02432 0.018612 0.010823 +In 11.67834 5.88297 8.79328 0.019127 -0.018622 0.030891 +In 8.80338 0.05825 5.7519 0.018612 -0.02432 0.010823 +In 8.7672 5.78515 0.0486 0.017125 -0.004147 -0.021277 +In 5.88297 11.67834 8.79328 -0.018622 0.019127 0.030891 +In 5.78515 8.7672 0.0486 -0.004147 0.017125 -0.021277 +In 8.75522 5.8012 5.75505 0.020605 0.006438 0.00272 +In 5.8012 8.75522 5.75505 0.006438 0.020605 0.00272 +In 5.79939 5.79939 8.71198 0.007077 0.007077 0.035378 +In 2.92779 8.78427 8.75785 -0.000387 0.004238 0.020469 +In 8.78427 2.92779 8.75785 0.004238 -0.000387 0.020469 +In 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3.24649" pbc="T T T" +In 8.78131 8.78131 8.25501 0.006054 0.006054 0.034518 +In 0.05676 0.05676 8.71357 -0.005068 -0.005068 0.006698 +In 0.07074 8.795 0.04879 0.00157 -0.002669 -0.028483 +In 8.795 0.07074 0.04879 -0.002669 0.00157 -0.028483 +In 0.05607 8.80471 5.75412 -0.014461 0.008751 0.005958 +In 11.67989 5.88147 8.79479 0.014678 -0.010362 0.012345 +In 8.80471 0.05607 5.75412 0.008751 -0.014461 0.005958 +In 8.76878 5.78577 0.04602 0.004965 -0.006576 -0.016914 +In 5.88147 11.67989 8.79479 -0.010362 0.014678 0.012345 +In 5.78577 8.76878 0.04602 -0.006576 0.004965 -0.016914 +In 8.75603 5.80271 5.75691 0.006325 0.00343 0.002318 +In 5.80271 8.75603 5.75691 0.00343 0.006325 0.002318 +In 5.80063 5.80063 8.71425 -0.000884 -0.000884 0.004127 +In 2.92773 8.78455 8.75898 -0.001073 -0.004479 0.004225 +In 8.78455 2.92773 8.75898 -0.004479 -0.001073 0.004225 +In 8.78121 8.78121 2.88558 0.002736 0.002736 -0.001624 +In 2.93334 0.00476 11.69387 -0.003073 0.003774 -0.011452 +In 0.00476 2.93334 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7.31227 7.31227 4.37804 0.001249 0.001249 0.007244 +In 7.3376 4.39193 7.31226 -0.002114 0.000954 0.00147 +In 4.39193 7.3376 7.31226 0.000954 -0.002114 0.00147 +In 1.46209 1.46209 10.23081 0.001578 0.001578 -0.00059 +In 1.52091 10.27473 1.51432 0.001515 0.000356 -0.002488 +In 10.27473 1.52091 1.51432 0.000356 0.001515 -0.002488 +In 1.52128 7.28737 4.34758 -0.001424 -0.000381 -0.000459 +In 1.46284 4.39078 7.33924 0.002212 0.000416 -0.002672 +In 7.28737 1.52128 4.34758 -0.000381 -0.001424 -0.000459 +In 4.39078 1.46284 7.33924 0.000416 0.002212 -0.002672 +In 7.2875 4.33441 1.5128 -0.000889 -0.002718 0.000157 +In 4.33441 7.2875 1.5128 -0.002718 -0.000889 0.000157 +In 10.27568 4.33563 4.34773 0.002059 -0.001299 0.001311 +In 4.33563 10.27568 4.34773 -0.001299 0.002059 0.001311 +In 4.39156 4.39156 10.2301 -0.001952 -0.001952 0.000358 +In 1.47509 1.47509 4.41174 -0.003873 -0.003873 0.001473 +In 1.47461 4.38 1.44793 -0.003383 0.002123 -0.003042 +In 4.38 1.47461 1.44793 0.002123 -0.003383 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energy=-312.29382105 stress="1.7872 0.00061 0.01786 0.00061 1.7872 0.01787 0.01786 0.01787 6.93906" pbc="T T T" +In 10.43864 10.43864 10.53043 0.003952 0.003952 -0.006337 +In 10.43659 7.12473 7.04073 -0.00334 -0.001194 -8.9e-5 +In 7.12473 10.43659 7.04073 -0.001194 -0.00334 -8.9e-5 +In 7.12396 7.12396 10.52602 0.006624 0.006624 -0.000171 +In 1.46139 10.22397 7.31253 -0.002844 0.002397 0.000351 +In 1.46225 7.3385 10.25325 -0.002095 -0.001872 0.002288 +In 10.22397 1.46139 7.31253 0.002397 -0.002844 0.000351 +In 10.24973 7.31169 1.48005 0.000362 0.002486 -0.007027 +In 7.3385 1.46225 10.25325 -0.001872 -0.002095 0.002288 +In 7.31169 10.24973 1.48005 0.002486 0.000362 -0.007027 +In 10.24938 10.24938 4.37896 -0.001406 -0.001406 0.006999 +In 10.22322 4.39233 10.25313 0.002797 0.000434 0.002063 +In 4.39233 10.22322 10.25313 0.000434 0.002797 0.002063 +In 7.31221 7.31221 4.37802 0.001813 0.001813 0.006846 +In 7.33766 4.39194 7.31235 -0.00245 0.001312 0.001236 +In 4.39194 7.33766 7.31235 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energy=-312.28485728 stress="1.637 0.04393 0.07502 0.04393 1.637 0.07502 0.07502 0.07502 7.32315" pbc="T T T" +In 10.43606 10.43606 10.54483 -0.005304 -0.005304 -0.042987 +In 10.43486 7.12759 7.02517 -0.010963 0.003023 0.040424 +In 7.12759 10.43486 7.02517 0.003023 -0.010963 0.040424 +In 7.12665 7.12665 10.53933 0.012275 0.012275 -0.047375 +In 1.45534 10.21756 7.31119 0.008338 0.021101 0.022986 +In 1.45543 7.34425 10.25332 0.014078 -0.016253 -0.0218 +In 10.21756 1.45534 7.31119 0.021101 0.008338 0.022986 +In 10.2449 7.31747 1.47354 0.010215 -0.010991 0.016301 +In 7.34425 1.45543 10.25332 -0.016253 0.014078 -0.0218 +In 7.31747 10.2449 1.47354 -0.010991 0.010215 0.016301 +In 10.24747 10.24747 4.38053 0.009399 0.009399 -0.013751 +In 10.2223 4.39617 10.25631 0.004409 -0.006149 -0.027729 +In 4.39617 10.2223 10.25631 -0.006149 0.004409 -0.027729 +In 7.31628 7.31628 4.38001 -0.009759 -0.009759 -0.004594 +In 7.33909 4.39588 7.30873 -0.009163 0.002685 0.030216 +In 4.39588 7.33909 7.30873 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87106382 stress="-0.77925 2.76162 0.03439 2.76162 -0.77925 0.03439 0.03439 0.03439 1.36411" pbc="T T T" +In 10.38148 10.38148 10.43206 -0.005129 -0.005129 -0.016956 +In 10.34412 7.21822 7.1819 0.003224 -0.00661 -0.003767 +In 7.21822 10.34412 7.1819 -0.00661 0.003224 -0.003767 +In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 +In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 +In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 +In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 +In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 +In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 +In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 +In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 +In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 +In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 +In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 +In 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87009157 stress="-0.81761 2.71144 0.68552 2.71144 -0.81761 0.68552 0.68552 0.68552 1.2063" pbc="T T T" +In 10.40773 10.40773 10.42556 -0.003067 -0.003067 0.013379 +In 10.34683 7.20022 7.16733 -0.005704 0.011889 0.007742 +In 7.20022 10.34683 7.16733 0.011889 -0.005704 0.007742 +In 7.22971 7.22971 10.39855 -0.002428 -0.002428 -0.003148 +In 1.45884 10.27114 7.34661 0.001259 0.001016 -0.002255 +In 1.47877 7.34334 10.24507 0.001647 0.001218 7.4e-5 +In 10.27114 1.45884 7.34661 0.001016 0.001259 -0.002255 +In 10.26402 7.32586 1.51258 -0.000836 0.001775 -0.001558 +In 7.34334 1.47877 10.24507 0.001218 0.001647 7.4e-5 +In 7.32586 10.26402 1.51258 0.001775 -0.000836 -0.001558 +In 10.25897 10.25897 4.4066 0.004935 0.004935 -0.007956 +In 10.24947 4.39535 10.2508 0.001297 9.0e-5 0.002039 +In 4.39535 10.24947 10.2508 9.0e-5 0.001297 0.002039 +In 7.32164 7.32164 4.39127 -0.002929 -0.002929 -0.005972 +In 7.3232 4.41195 7.33234 -0.005811 0.000332 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2.90994 2.90994 0.00402 -0.012537 -0.012537 -0.00571 +P 2.90994 0.00402 2.90994 -0.012537 -0.00571 -0.012537 +P 0.00402 2.90994 2.90994 -0.00571 -0.012537 -0.012537 +P 2.93369 2.93369 5.83571 -0.012571 -0.012571 0.026743 +P 2.93369 5.83571 2.93369 -0.012571 0.026743 -0.012571 +P 5.83571 2.93369 2.93369 0.026743 -0.012571 -0.012571 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39385677 stress="0.52449 -0.03606 -0.03606 -0.03606 0.52449 -0.03606 -0.03606 -0.03606 0.52449" pbc="T T T" +In 10.16349 10.16349 10.16349 -0.014335 -0.014335 -0.014335 +In 10.52241 7.26647 7.26647 -0.01394 0.044046 0.044046 +In 7.26647 10.52241 7.26647 0.044046 -0.01394 0.044046 +In 7.26647 7.26647 10.52241 0.044046 0.044046 -0.01394 +In 1.51111 10.28094 7.31805 -0.011549 -0.020242 0.015943 +In 1.51111 7.31805 10.28094 -0.011549 0.015943 -0.020242 +In 10.28094 1.51111 7.31805 -0.020242 -0.011549 0.015943 +In 10.28094 7.31805 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1.49195 0.006172 6.7e-5 0.006172 +P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 +P 4.45219 4.45219 4.45219 -0.001254 -0.001254 -0.001254 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815676 stress="0.51219 0.04433 0.04433 0.04433 0.51219 0.04433 0.04433 0.04433 0.51219" pbc="T T T" +In 0.03881 8.80171 8.80171 -0.007682 -0.002169 -0.002169 +In 8.80171 0.03881 8.80171 -0.002169 -0.007682 -0.002169 +In 8.80171 8.80171 0.03881 -0.002169 -0.002169 -0.007682 +In 8.83009 8.83009 5.59786 0.002522 0.002522 -0.000909 +In 8.83009 5.59786 8.83009 0.002522 -0.000909 0.002522 +In 5.59786 8.83009 8.83009 -0.000909 0.002522 0.002522 +In -0.00904 -0.00904 -0.00904 -0.000318 -0.000318 -0.000318 +In 0.04313 0.04313 5.88121 -0.002544 -0.002544 -0.003086 +In 0.04313 5.88121 0.04313 -0.002544 -0.003086 -0.002544 +In 5.88121 0.04313 0.04313 -0.003086 -0.002544 -0.002544 +In 11.6845 5.8483 5.8483 -0.001767 -0.001281 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0.000833 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" +In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 +In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 +In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 +In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 +In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 +In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 +In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 +In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 +In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 +In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 +In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 +In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 +In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 +In 5.93806 5.93806 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1.46975 1.46975 10.27359 -0.000826 -0.000826 -0.003634 +P 1.46975 10.27359 1.46975 -0.000826 -0.003634 -0.000826 +P 10.27359 1.46975 1.46975 -0.003634 -0.000826 -0.000826 +P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 +P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 +P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 +P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 +P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 +P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 +P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 +P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 +P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 +P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 +P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 +P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 +P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" +In 0.03814 8.80095 8.80095 -0.002242 0.001064 0.001064 +In 8.80095 0.03814 8.80095 0.001064 -0.002242 0.001064 +In 8.80095 8.80095 0.03814 0.001064 0.001064 -0.002242 +In 8.82984 8.82984 5.59788 -0.002658 -0.002658 0.000796 +In 8.82984 5.59788 8.82984 -0.002658 0.000796 -0.002658 +In 5.59788 8.82984 8.82984 0.000796 -0.002658 -0.002658 +In -0.00907 -0.00907 -0.00907 -0.002267 -0.002267 -0.002267 +In 0.04258 0.04258 5.88061 0.002754 0.002754 0.000148 +In 0.04258 5.88061 0.04258 0.002754 0.000148 0.002754 +In 5.88061 0.04258 0.04258 0.000148 0.002754 0.002754 +In 11.68478 5.84785 5.84785 0.002481 -0.001369 -0.001369 +In 5.84785 11.68478 5.84785 -0.001369 0.002481 -0.001369 +In 5.84785 5.84785 11.68478 -0.001369 -0.001369 0.002481 +In 5.93867 5.93867 5.93867 -3.2e-5 -3.2e-5 -3.2e-5 +In 2.90604 0.04002 8.78266 0.001755 -0.00038 -0.001754 +In 2.90604 8.78266 0.04002 0.001755 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82456606 stress="-2.00434 1.86307 1.86307 1.86307 -2.00434 1.86307 1.86307 1.86307 -2.00434" pbc="T T T" +In 11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 +In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 +In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 +In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 +In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 +In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 +In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 +In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 +In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 +In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 +In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 +In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 +In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 +In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 +In 2.35659 11.12299 8.19481 0.003758 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70173574 stress="1.34751 -0.09205 -0.09205 -0.09205 1.34751 -0.09205 -0.09205 -0.09205 1.34751" pbc="T T T" +In 0.17449 8.77506 8.77506 -0.005471 -0.000553 -0.000553 +In 8.77506 0.17449 8.77506 -0.000553 -0.005471 -0.000553 +In 8.77506 8.77506 0.17449 -0.000553 -0.000553 -0.005471 +In 8.78114 8.78114 5.70203 -0.000718 -0.000718 0.03402 +In 8.78114 5.70203 8.78114 -0.000718 0.03402 -0.000718 +In 5.70203 8.78114 8.78114 0.03402 -0.000718 -0.000718 +In 11.68944 11.68944 11.68944 0.019994 0.019994 0.019994 +In 0.00582 0.00582 5.84741 0.002283 0.002283 -0.007288 +In 0.00582 5.84741 0.00582 0.002283 -0.007288 0.002283 +In 5.84741 0.00582 0.00582 -0.007288 0.002283 0.002283 +In 11.67158 5.8839 5.8839 -0.012049 -0.004361 -0.004361 +In 5.8839 11.67158 5.8839 -0.004361 -0.012049 -0.004361 +In 5.8839 5.8839 11.67158 -0.004361 -0.004361 -0.012049 +In 5.85112 5.85112 5.85112 -0.01017 -0.01017 -0.01017 +In 2.93082 0.04158 8.78104 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8.83052 8.83052 0.015438 0.015438 0.015438 +P 10.14743 10.14743 10.14743 0.036346 0.036346 0.036346 +P 10.15681 7.41414 7.41414 0.026855 -0.013478 -0.013478 +P 7.41414 10.15681 7.41414 -0.013478 0.026855 -0.013478 +P 7.41414 7.41414 10.15681 -0.013478 -0.013478 0.026855 +P 1.51384 10.27933 7.28428 0.002165 -0.001835 -0.007048 +P 1.51384 7.28428 10.27933 0.002165 -0.007048 -0.001835 +P 10.27933 1.51384 7.28428 -0.001835 0.002165 -0.007048 +P 10.27933 7.28428 1.51384 -0.001835 -0.007048 0.002165 +P 7.28428 1.51384 10.27933 -0.007048 0.002165 -0.001835 +P 7.28428 10.27933 1.51384 -0.007048 -0.001835 0.002165 +P 10.27499 10.27499 4.3459 -0.009886 -0.009886 0.015226 +P 10.27499 4.3459 10.27499 -0.009886 0.015226 -0.009886 +P 4.3459 10.27499 10.27499 0.015226 -0.009886 -0.009886 +P 7.28838 7.28838 4.343 0.00135 0.00135 0.012135 +P 7.28838 4.343 7.28838 0.00135 0.012135 0.00135 +P 4.343 7.28838 7.28838 0.012135 0.00135 0.00135 +P 1.45664 1.45664 10.25705 0.004854 0.004854 -0.015194 +P 1.45664 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73531403 stress="0.4965 -0.15098 -0.15098 -0.15098 0.4965 -0.15098 -0.15098 -0.15098 0.4965" pbc="T T T" +In 0.18227 8.7908 8.7908 -0.012126 -0.014665 -0.014665 +In 8.7908 0.18227 8.7908 -0.014665 -0.012126 -0.014665 +In 8.7908 8.7908 0.18227 -0.014665 -0.014665 -0.012126 +In 8.78077 8.78077 5.76719 0.019331 0.019331 0.005102 +In 8.78077 5.76719 8.78077 0.019331 0.005102 0.019331 +In 5.76719 8.78077 8.78077 0.005102 0.019331 0.019331 +In 0.04264 0.04264 0.04264 -0.010611 -0.010611 -0.010611 +In 0.00012 0.00012 5.8391 0.010433 0.010433 -0.010081 +In 0.00012 5.8391 0.00012 0.010433 -0.010081 0.010433 +In 5.8391 0.00012 0.00012 -0.010081 0.010433 0.010433 +In 11.65236 5.86136 5.86136 -0.006915 0.003075 0.003075 +In 5.86136 11.65236 5.86136 0.003075 -0.006915 0.003075 +In 5.86136 5.86136 11.65236 0.003075 0.003075 -0.006915 +In 5.84624 5.84624 5.84624 -0.007769 -0.007769 -0.007769 +In 2.94637 0.02464 8.76494 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0.11338 0.11338 1.214 0.11338 0.11338 0.11338 1.214" pbc="T T T" +In 0.15768 8.78116 8.78116 -0.025318 -0.008324 -0.008324 +In 8.78116 0.15768 8.78116 -0.008324 -0.025318 -0.008324 +In 8.78116 8.78116 0.15768 -0.008324 -0.008324 -0.025318 +In 8.78096 8.78096 5.70069 -0.009509 -0.009509 0.062138 +In 8.78096 5.70069 8.78096 -0.009509 0.062138 -0.009509 +In 5.70069 8.78096 8.78096 0.062138 -0.009509 -0.009509 +In 11.69964 11.69964 11.69964 -0.033043 -0.033043 -0.033043 +In 0.01017 0.01017 5.84761 0.009703 0.009703 0.040513 +In 0.01017 5.84761 0.01017 0.009703 0.040513 0.009703 +In 5.84761 0.01017 0.01017 0.040513 0.009703 0.009703 +In 11.69931 5.86385 5.86385 -0.029628 0.044623 0.044623 +In 5.86385 11.69931 5.86385 0.044623 -0.029628 0.044623 +In 5.86385 5.86385 11.69931 0.044623 0.044623 -0.029628 +In 5.84538 5.84538 5.84538 -0.00419 -0.00419 -0.00419 +In 2.9349 0.03768 8.78293 -0.004645 0.005448 -0.023224 +In 2.9349 8.78293 0.03768 -0.004645 -0.023224 0.005448 +In 0.03768 2.9349 8.78293 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10.22224 -0.004636 -0.004636 -0.025364 +P 1.46378 10.22224 1.46378 -0.004636 -0.025364 -0.004636 +P 10.22224 1.46378 1.46378 -0.025364 -0.004636 -0.004636 +P 1.46471 7.28042 4.39116 -0.016718 0.008511 -0.005363 +P 1.46471 4.39116 7.28042 -0.016718 -0.005363 0.008511 +P 7.28042 1.46471 4.39116 0.008511 -0.016718 -0.005363 +P 4.39116 1.46471 7.28042 -0.005363 -0.016718 0.008511 +P 7.28042 4.39116 1.46471 0.008511 -0.005363 -0.016718 +P 4.39116 7.28042 1.46471 -0.005363 0.008511 -0.016718 +P 10.22241 4.3674 4.3674 0.010016 -0.006008 -0.006008 +P 4.3674 10.22241 4.3674 -0.006008 0.010016 -0.006008 +P 4.3674 4.3674 10.22241 -0.006008 -0.006008 0.010016 +P 1.46039 1.46039 4.36631 -0.00725 -0.00725 0.051201 +P 1.46039 4.36631 1.46039 -0.00725 0.051201 -0.00725 +P 4.36631 1.46039 1.46039 0.051201 -0.00725 -0.00725 +P 4.38124 4.38124 4.38124 0.022892 0.022892 0.022892 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74165261 stress="-0.89513 0.37777 0.37777 0.37777 -0.89513 0.37777 0.37777 0.37777 -0.89513" pbc="T T T" +In 0.14326 8.76676 8.76676 -0.100747 0.051379 0.051379 +In 8.76676 0.14326 8.76676 0.051379 -0.100747 0.051379 +In 8.76676 8.76676 0.14326 0.051379 0.051379 -0.100747 +In 8.79565 8.79565 5.84685 0.054039 0.054039 -0.065953 +In 8.79565 5.84685 8.79565 0.054039 -0.065953 0.054039 +In 5.84685 8.79565 8.79565 -0.065953 0.054039 0.054039 +In 0.08845 0.08845 0.08845 -0.017804 -0.017804 -0.017804 +In 0.00437 0.00437 5.83745 0.019759 0.019759 -0.040253 +In 0.00437 5.83745 0.00437 0.019759 -0.040253 0.019759 +In 5.83745 0.00437 0.00437 -0.040253 0.019759 0.019759 +In 11.6796 5.80656 5.80656 0.041408 0.016771 0.016771 +In 5.80656 11.6796 5.80656 0.016771 0.041408 0.016771 +In 5.80656 5.80656 11.6796 0.016771 0.016771 0.041408 +In 5.83892 5.83892 5.83892 0.040154 0.040154 0.040154 +In 2.94577 0.01834 8.75873 0.035823 -0.014272 0.031907 +In 2.94577 8.75873 0.01834 0.035823 0.031907 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74970203 stress="-1.37724 0.60234 0.60234 0.60234 -1.37724 0.60234 0.60234 0.60234 -1.37724" pbc="T T T" +In 0.12981 8.7608 8.7608 -0.132958 0.060234 0.060234 +In 8.7608 0.12981 8.7608 0.060234 -0.132958 0.060234 +In 8.7608 8.7608 0.12981 0.060234 0.060234 -0.132958 +In 8.80029 8.80029 5.86735 0.044579 0.044579 -0.046163 +In 8.80029 5.86735 8.80029 0.044579 -0.046163 0.044579 +In 5.86735 8.80029 8.80029 -0.046163 0.044579 0.044579 +In 0.10372 0.10372 0.10372 -0.020273 -0.020273 -0.020273 +In 0.00543 0.00543 5.83592 0.011044 0.011044 -0.034605 +In 0.00543 5.83592 0.00543 0.011044 -0.034605 0.011044 +In 5.83592 0.00543 0.00543 -0.034605 0.011044 0.011044 +In 11.68992 5.78965 5.78965 0.047837 0.002718 0.002718 +In 5.78965 11.68992 5.78965 0.002718 0.047837 0.002718 +In 5.78965 5.78965 11.68992 0.002718 0.002718 0.047837 +In 5.83937 5.83937 5.83937 0.042697 0.042697 0.042697 +In 2.94643 0.01534 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9.03324 9.03324 9.03324 0.010297 0.010297 0.010297 +P 10.32092 10.32092 10.32092 0.139209 0.139209 0.139209 +P 10.3113 7.28282 7.28282 -0.05798 0.032047 0.032047 +P 7.28282 10.3113 7.28282 0.032047 -0.05798 0.032047 +P 7.28282 7.28282 10.3113 0.032047 0.032047 -0.05798 +P 1.50082 10.26421 7.27934 -0.046229 0.016424 0.000506 +P 1.50082 7.27934 10.26421 -0.046229 0.000506 0.016424 +P 10.26421 1.50082 7.27934 0.016424 -0.046229 0.000506 +P 10.26421 7.27934 1.50082 0.016424 0.000506 -0.046229 +P 7.27934 1.50082 10.26421 0.000506 -0.046229 0.016424 +P 7.27934 10.26421 1.50082 0.000506 0.016424 -0.046229 +P 10.25642 10.25642 4.37464 -0.069912 -0.069912 0.047017 +P 10.25642 4.37464 10.25642 -0.069912 0.047017 -0.069912 +P 4.37464 10.25642 10.25642 0.047017 -0.069912 -0.069912 +P 7.32095 7.32095 4.41189 -0.003135 -0.003135 -0.00704 +P 7.32095 4.41189 7.32095 -0.003135 -0.00704 -0.003135 +P 4.41189 7.32095 7.32095 -0.00704 -0.003135 -0.003135 +P 1.47152 1.47152 10.21522 -0.002998 -0.002998 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0.63312 0.63312 0.63312 -1.48259 0.63312 0.63312 0.63312 -1.48259" pbc="T T T" +In 0.12597 8.76024 8.76024 -0.130732 0.060599 0.060599 +In 8.76024 0.12597 8.76024 0.060599 -0.130732 0.060599 +In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 +In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 +In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 +In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 +In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 +In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 +In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 +In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 +In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 +In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 +In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 +In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 +In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 +In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 +In 0.01453 2.94692 8.75778 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7.27717 4.38561 -0.053222 0.023122 -0.020767 +P 1.47504 4.38561 7.27717 -0.053222 -0.020767 0.023122 +P 7.27717 1.47504 4.38561 0.023122 -0.053222 -0.020767 +P 4.38561 1.47504 7.27717 -0.020767 -0.053222 0.023122 +P 7.27717 4.38561 1.47504 0.023122 -0.020767 -0.053222 +P 4.38561 7.27717 1.47504 -0.020767 0.023122 -0.053222 +P 10.19976 4.35829 4.35829 0.007689 -0.012105 -0.012105 +P 4.35829 10.19976 4.35829 -0.012105 0.007689 -0.012105 +P 4.35829 4.35829 10.19976 -0.012105 -0.012105 0.007689 +P 1.46056 1.46056 4.35664 -0.016772 -0.016772 0.077997 +P 1.46056 4.35664 1.46056 -0.016772 0.077997 -0.016772 +P 4.35664 1.46056 1.46056 0.077997 -0.016772 -0.016772 +P 4.38159 4.38159 4.38159 0.024162 0.024162 0.024162 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.76536817 stress="-1.78614 0.73481 0.73481 0.73481 -1.78614 0.73481 0.73481 0.73481 -1.78614" pbc="T T T" +In 0.11446 8.75857 8.75857 -0.121298 0.061029 0.061029 +In 8.75857 0.11446 8.75857 0.061029 -0.121298 0.061029 +In 8.75857 8.75857 0.11446 0.061029 0.061029 -0.121298 +In 8.80534 8.80534 5.88137 0.007037 0.007037 -0.021825 +In 8.80534 5.88137 8.80534 0.007037 -0.021825 0.007037 +In 5.88137 8.80534 8.80534 -0.021825 0.007037 0.007037 +In 0.11437 0.11437 0.11437 0.004306 0.004306 0.004306 +In 0.00658 0.00658 5.8336 -0.011828 -0.011828 -0.01739 +In 0.00658 5.8336 0.00658 -0.011828 -0.01739 -0.011828 +In 5.8336 0.00658 0.00658 -0.01739 -0.011828 -0.011828 +In 11.69949 5.77687 5.77687 0.023587 -0.006371 -0.006371 +In 5.77687 11.69949 5.77687 -0.006371 0.023587 -0.006371 +In 5.77687 5.77687 11.69949 -0.006371 -0.006371 0.023587 +In 5.84124 5.84124 5.84124 0.038645 0.038645 0.038645 +In 2.94837 0.0121 8.75814 0.020838 -0.038605 0.025481 +In 2.94837 8.75814 0.0121 0.020838 0.025481 -0.038605 +In 0.0121 2.94837 8.75814 -0.038605 0.020838 0.025481 +In 0.0121 8.75814 2.94837 -0.038605 0.025481 0.020838 +In 8.75814 2.94837 0.0121 0.025481 0.020838 -0.038605 +In 8.75814 0.0121 2.94837 0.025481 -0.038605 0.020838 +In 2.93145 8.73773 5.84712 -0.010809 0.009056 0.006995 +In 2.93145 5.84712 8.73773 -0.010809 0.006995 0.009056 +In 8.73773 2.93145 5.84712 0.009056 -0.010809 0.006995 +In 5.84712 2.93145 8.73773 0.006995 -0.010809 0.009056 +In 8.73773 5.84712 2.93145 0.009056 0.006995 -0.010809 +In 5.84712 8.73773 2.93145 0.006995 0.009056 -0.010809 +In 2.92937 2.92937 -0.02748 -0.061996 -0.061996 0.058726 +In 2.92937 -0.02748 2.92937 -0.061996 0.058726 -0.061996 +In -0.02748 2.92937 2.92937 0.058726 -0.061996 -0.061996 +In 2.91727 2.91727 5.82088 -0.005269 -0.005269 0.04131 +In 2.91727 5.82088 2.91727 -0.005269 0.04131 -0.005269 +In 5.82088 2.91727 2.91727 0.04131 -0.005269 -0.005269 +P 9.05337 9.05337 9.05337 0.037452 0.037452 0.037452 +P 10.34651 10.34651 10.34651 0.090239 0.090239 0.090239 +P 10.32414 7.26378 7.26378 -0.086958 0.056465 0.056465 +P 7.26378 10.32414 7.26378 0.056465 -0.086958 0.056465 +P 7.26378 7.26378 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energy=-311.79314558 stress="-2.02338 1.13815 1.13815 1.13815 -2.02338 1.13815 1.13815 1.13815 -2.02338" pbc="T T T" +In 0.08046 8.76635 8.76635 0.028213 0.028249 0.028249 +In 8.76635 0.08046 8.76635 0.028249 0.028213 0.028249 +In 8.76635 8.76635 0.08046 0.028249 0.028249 0.028213 +In 8.80755 8.80755 5.89432 -0.033479 -0.033479 -0.04944 +In 8.80755 5.89432 8.80755 -0.033479 -0.04944 -0.033479 +In 5.89432 8.80755 8.80755 -0.04944 -0.033479 -0.033479 +In 0.12955 0.12955 0.12955 0.05288 0.05288 0.05288 +In 0.00331 0.00331 5.83017 0.001813 0.001813 0.023226 +In 0.00331 5.83017 0.00331 0.001813 0.023226 0.001813 +In 5.83017 0.00331 0.00331 0.023226 0.001813 0.001813 +In 0.00376 5.76117 5.76117 -0.107985 0.078785 0.078785 +In 5.76117 0.00376 5.76117 0.078785 -0.107985 0.078785 +In 5.76117 5.76117 0.00376 0.078785 0.078785 -0.107985 +In 5.84922 5.84922 5.84922 -0.00045 -0.00045 -0.00045 +In 2.95196 0.00083 8.76194 -0.046897 -0.0126 0.003038 +In 2.95196 8.76194 0.00083 -0.046897 0.003038 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stress="-0.75323 1.01658 -0.03978 1.01658 -0.75854 0.08751 -0.03978 0.08751 5.68396" pbc="T T T" +In 8.83225 8.73038 7.96955 0.012238 -0.01488 -0.021644 +In 11.6634 11.66498 8.78965 -0.000763 -4.7e-5 0.002534 +In 0.11066 8.80531 0.14145 -0.004401 -0.001351 0.004221 +In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 +In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 +In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 +In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 +In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 +In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 +In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 +In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 +In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 +In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 +In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 +In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 +In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 +In 2.92559 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-0.01317 -0.006527 +P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 +P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 +P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 +P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 +P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 +P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 +P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 +P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 +P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 +P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 +P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 +P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz new file mode 100644 index 0000000000..f80bbbb764 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz @@ -0,0 +1,1105 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" +In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 +In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 +In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 +In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 +In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 +In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 +In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 +In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 +In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 +In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 +In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 +In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 +In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 +In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 +In 8.78064 8.78064 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0.001937 0.001937 +P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 +P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 +P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 +P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 +P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 +P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 +P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 +P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 +P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 +P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 +P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 +P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 +P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" +In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 +In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 +In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 +In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 +In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 +In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 +In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 +In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 +In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 +In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 +In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 +In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 +In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 +In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 +In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 +In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 +In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 +In 11.69517 11.69517 2.92608 0.000903 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5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 +In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 +In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 +In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 +In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 +In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 +In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 +In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 +In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 +P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 +P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 +P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 +P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 +P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 +P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 +P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 +P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 +P 7.31656 1.44606 10.23683 0.013485 -0.003793 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-0.004157 +P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" +In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 +In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 +In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 +In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 +In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 +In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 +In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 +In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 +In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 +In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 +In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 +In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 +In 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stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" +In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 +In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 +In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 +In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 +In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 +In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 +In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 +In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 +In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 +In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 +In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 +In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 +In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 +In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 +In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 +In 2.92578 11.69566 11.69566 -0.002813 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7.47379 6.7e-5 0.002223 6.7e-5 +P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 +P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 +P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 +P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 +P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 +P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 +P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 +P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 +P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 +P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 +P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 +P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 +P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 +P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 +P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 +P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 +P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 +P 1.44435 4.4055 7.32281 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10.22937 4.41114 4.41114 -0.009654 0.005999 0.005999 +P 4.41114 10.22937 4.41114 0.005999 -0.009654 0.005999 +P 4.41114 4.41114 10.22937 0.005999 0.005999 -0.009654 +P 1.45848 1.45848 4.3896 0.001834 0.001834 0.020298 +P 1.45848 4.3896 1.45848 0.001834 0.020298 0.001834 +P 4.3896 1.45848 1.45848 0.020298 0.001834 0.001834 +P 4.39231 4.39231 4.39231 0.010598 0.010598 0.010598 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04155703 stress="-20.79686 0.09253 0.09253 0.09253 -20.79686 0.09253 0.09253 0.09253 -20.79686" pbc="T T T" +In 11.6155 11.6155 8.82684 0.032093 0.032093 -0.030716 +In 11.6155 8.82684 11.6155 0.032093 -0.030716 0.032093 +In 8.82684 11.6155 11.6155 -0.030716 0.032093 0.032093 +In 11.61454 8.73684 5.93704 0.038148 -0.026788 0.00456 +In 11.61454 5.93704 8.73684 0.038148 0.00456 -0.026788 +In 8.73684 11.61454 5.93704 -0.026788 0.038148 0.00456 +In 8.73684 5.93704 11.61454 -0.026788 0.00456 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+63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04891236 stress="-20.44819 0.04463 0.04463 0.04463 -20.44819 0.04463 0.04463 0.04463 -20.44819" pbc="T T T" +In 11.61926 11.61926 8.82382 0.023626 0.023626 -0.020737 +In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 +In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 +In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 +In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 +In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 +In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 +In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 +In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 +In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 +In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 +In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 +In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 +In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 +In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 +In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 +In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 +In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 +In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 +In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 +In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 +In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 +In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 +In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 +In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 +In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 +In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 +In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 +In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 +In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 +In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 +P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 +P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 +P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 +P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 +P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 +P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 +P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 +P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 +P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 +P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 +P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 +P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 +P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 +P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 +P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 +P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 +P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 +P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 +P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 +P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 +P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 +P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 +P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 +P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 +P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 +P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 +P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 +P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 +P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 +P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 +P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 +P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" +In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 +In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 +In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 +In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 +In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 +In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 +In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 +In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 +In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 +In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 +In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 +In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 +In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 +In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 +In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 +In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 +In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 +In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 +In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 +In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 +In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 +In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 +In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 +In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 +In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 +In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 +In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 +In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 +In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 +In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 +In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 +P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 +P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 +P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 +P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 +P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 +P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 +P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 +P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 +P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 +P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 +P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 +P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 +P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 +P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 +P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 +P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 +P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 +P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 +P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 +P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 +P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 +P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 +P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 +P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 +P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 +P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 +P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 +P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 +P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 +P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 +P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 +P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" +In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 +In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 +In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 +In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 +In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 +In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 +In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 +In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 +In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 +In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 +In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 +In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 +In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 +In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 +In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 +In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 +In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 +In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 +In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 +In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 +In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 +In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 +In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 +In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 +In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 +In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 +In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 +In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 +In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 +In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 +In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 +P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 +P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 +P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 +P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 +P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 +P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 +P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 +P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 +P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 +P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 +P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 +P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 +P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 +P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 +P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 +P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 +P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 +P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 +P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 +P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 +P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 +P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 +P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 +P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 +P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 +P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 +P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 +P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 +P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 +P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 +P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 +P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz new file mode 100644 index 0000000000..a6a31768df --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz @@ -0,0 +1,5005 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" +In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 +In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 +In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 +In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 +In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 +In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 +In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 +In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 +In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 +In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 +In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 +In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 +In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 +In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 +In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 +In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 +In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 +In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 +In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 +In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 +In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 +In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 +In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 +In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 +In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 +In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 +In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 +In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 +In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 +In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 +In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 +In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 +P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 +P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 +P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 +P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 +P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 +P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 +P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 +P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 +P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 +P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 +P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 +P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 +P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 +P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 +P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 +P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 +P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 +P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 +P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 +P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 +P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 +P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 +P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 +P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 +P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 +P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 +P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 +P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 +P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 +P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 +P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" +In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 +In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 +In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 +In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 +In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 +In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 +In 10.24242 1.45313 7.31607 0.003807 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7.31457 1.44648 -0.004047 0.003589 -0.002975 +In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 +In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 +In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 +In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 +In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 +In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 +In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 +P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 +P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 +P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 +P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 +P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 +P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 +P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 +P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 +P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 +P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 +P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 +P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 +P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 +P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 +P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 +P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 +P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 +P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 +P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 +P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 +P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 +P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 +P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 +P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 +P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 +P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 +P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 +P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 +P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 +P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 +P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" +In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 +In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 +In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 +In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 +In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 +In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 +In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 +In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 +In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 +In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 +In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 +In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 +In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 +In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 +In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 +In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 +In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 +In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 +In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 +In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 +In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 +In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 +In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 +In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 +In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 +In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 +In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 +In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 +In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 +In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 +In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 +In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 +P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 +P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 +P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 +P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 +P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 +P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 +P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 +P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 +P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 +P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 +P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 +P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 +P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 +P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 +P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 +P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 +P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 +P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 +P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 +P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 +P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 +P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 +P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 +P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 +P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 +P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 +P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 +P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 +P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 +P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 +P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" +In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 +In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 +In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 +In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 +In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 +In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 +In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 +In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 +In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 +In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 +In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 +In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 +In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 +In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 +In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 +In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 +In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 +In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 +In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 +In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 +In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 +In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 +In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 +In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 +In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 +In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 +In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 +In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 +In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 +In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 +In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 +In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 +P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 +P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 +P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 +P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 +P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 +P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 +P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 +P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 +P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 +P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 +P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 +P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 +P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 +P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 +P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 +P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 +P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 +P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 +P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 +P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 +P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 +P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 +P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 +P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 +P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 +P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 +P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 +P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 +P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 +P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 +P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" +In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" +In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 +In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 +In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 +In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 +In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 +In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 +In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 +In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 +In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 +In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 +In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 +In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 +In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 +In 7.31881 7.31881 4.39947 0.011513 0.011513 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90205775 stress="-15.92826 -0.27429 -0.27429 -0.27429 -15.92826 -0.27429 -0.27429 -0.27429 -15.92826" pbc="T T T" +In 10.06265 10.06265 10.06265 0.031822 0.031822 0.031822 +In 10.11733 7.45215 7.45215 0.019381 -0.02003 -0.02003 +In 7.45215 10.11733 7.45215 -0.02003 0.019381 -0.02003 +In 7.45215 7.45215 10.11733 -0.02003 -0.02003 0.019381 +In 1.45273 10.24386 7.31529 0.011412 -0.014472 -0.001546 +In 1.45273 7.31529 10.24386 0.011412 -0.001546 -0.014472 +In 10.24386 1.45273 7.31529 -0.014472 0.011412 -0.001546 +In 10.24386 7.31529 1.45273 -0.014472 -0.001546 0.011412 +In 7.31529 1.45273 10.24386 -0.001546 0.011412 -0.014472 +In 7.31529 10.24386 1.45273 -0.001546 -0.014472 0.011412 +In 10.24009 10.24009 4.39304 -0.011326 -0.011326 -0.007095 +In 10.24009 4.39304 10.24009 -0.011326 -0.007095 -0.011326 +In 4.39304 10.24009 10.24009 -0.007095 -0.011326 -0.011326 +In 7.31814 7.31814 4.39966 0.000233 0.000233 -0.00619 +In 7.31814 4.39966 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0.000454 0.000454 0.081327 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" +In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 +In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 +In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 +In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 +In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 +In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 +In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 +In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 +In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 +In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 +In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 +In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 +In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 +In 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0.003717 -0.004394 0.000579 +P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 +P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 +P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 +P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 +P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 +P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 +P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 +P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 +P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 +P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 +P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 +P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 +P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 +P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 +P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 +P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 +P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 +P 2.9107 5.85362 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8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 +P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 +P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 +P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 +P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 +P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 +P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 +P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 +P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 +P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 +P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 +P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 +P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 +P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 +P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 +P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 +P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" +In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 +In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 +In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 +In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 +In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 +In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 +In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 +In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 +In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 +In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 +In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 +In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 +In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 +In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 +In 7.31412 4.41904 7.34491 -0.012004 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8.84428 0.001035 0.001035 -0.014445 +P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 +P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 +P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 +P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 +P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 +P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 +P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 +P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 +P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 +P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 +P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 +P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 +P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 +P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 +P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 +P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 +P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 +P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 +P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 +P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 +P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 +P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 +P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 +P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 +P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 +P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 +P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 +P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 +P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 +P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 +In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 +In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 +In 10.24497 1.46541 1.43728 -0.000189 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1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 +In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 +In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 +In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 +In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 +In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 +In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 +In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 +In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 +In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 +In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 +In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 +In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 +In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 +In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 +In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 +In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 +In 4.42052 1.42767 7.32939 0.013035 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" +In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 +In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 +In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 +In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 +In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 +In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 +In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 +In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 +In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 +In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 +In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 +In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 +In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 +In 7.29506 7.29506 4.35636 -0.004494 -0.004494 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stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 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8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 +P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 +P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 +P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 +P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 +P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 +P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 +P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 +P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 +P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 +P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 +P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 +P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 +P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 +P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 +P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 +P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 +P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 +P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 +P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 +P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 +P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" +In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 +In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 +In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 +In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 +In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 +In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 +In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 +In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 +In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 +In 7.29933 10.25724 1.49042 -0.002245 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4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 +P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 +P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 +P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 +P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 +P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 +P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 +P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 +P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 +P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 +P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 +P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 +P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 +P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 +P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 +P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 +P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 +P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 +P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 +P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 +P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 +P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 +P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 +P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 +P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 +P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 +P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 +P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 +P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 +P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 +P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 +P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" 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11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 +P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 +P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 +P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 +P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 +P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 +P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 +P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 +P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 +P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 +P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 +P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 +P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 +P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 +P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 +P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 +P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 +P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 +P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 +P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 +P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 +P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 +P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 +P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 +P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 +P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 +P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 +P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" +In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 +In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 +In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 +In 7.5164 7.5164 10.20815 -0.000798 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4.418 0.002517 -0.002808 0.002335 +In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 +In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 +In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 +In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 +In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 +In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 +In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 +In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 +In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 +In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 +P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 +P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 +P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 +P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 +P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 +P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 +P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 +P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 +P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 +P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 +P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 +P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 +P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 +P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 +P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 +P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 +P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 +P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 +P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 +P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 +P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 +P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 +P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 +P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 +P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 +P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 +P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 +P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 +P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 +P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 +P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" +In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 +In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 +In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 +In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 +In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 +In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 +In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 +In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 +In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 +In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 +In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 +In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 +In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 +In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 +In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 +In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 +In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 +In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 +In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 +In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 +In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 +In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 +In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 +In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 +In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 +In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 +In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 +In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 +In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 +In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 +In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 +In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 +P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 +P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 +P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 +P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 +P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 +P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 +P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 +P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 +P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 +P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 +P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 +P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 +P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 +P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 +P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 +P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 +P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 +P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 +P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 +P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 +P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 +P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 +P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 +P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 +P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 +P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 +P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 +P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 +P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 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10.22174 -0.00633 1.5e-5 0.005036 +In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 +In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 +In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 +In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 +In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 +In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 +In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 +In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 +In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 +In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 +In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 +In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 +In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 +In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 +In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 +In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 +In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 +In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 +In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 +In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 +P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 +P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 +P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 +P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 +P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 +P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 +P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 +P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 +P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 +P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 +P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 +P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 +P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 +P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 +P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 +P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 +P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 +P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 +P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 +P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 +P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 +P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 +P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 +P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 +P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 +P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 +P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 +P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 +P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 +P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 +P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" +In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 +In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 +In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 +In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 +In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 +In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 +In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 +In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 +In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 +In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 +In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 +In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 +In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 +In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 +In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 +In 4.40855 7.30823 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7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 +In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 +In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 +In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 +In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 +In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 +In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 +In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 +In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 +P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 +P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 +P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 +P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 +P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 +P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 +P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 +P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 +P 5.87995 8.79117 -0.02305 0.003422 -0.000633 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0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" +In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 +In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 +In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 +In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 +In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 +In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 +In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 +In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 +In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 +In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 +In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 +In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 +In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 +In 7.30848 7.30848 4.38653 0.001306 0.001306 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" +In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 +In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 +In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 +In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 +In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 +In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 +In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 +In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 +In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 +In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 +In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 +In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 +In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 +In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 +In 7.31621 4.41845 7.34051 -0.016397 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-0.004758 -0.020469 0.018737 +P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 +P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 +P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 +P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 +P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 +P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 +P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 +P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 +P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 +P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz new file mode 100644 index 0000000000..38e29f6369 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz @@ -0,0 +1,4160 @@ +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" +In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 +In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 +In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 +In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 +In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 +In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 +In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 +In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 +In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 +In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 +In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 +In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 +In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 +In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 +In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 +In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 +In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 +In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 +In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 +In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 +In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 +In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 +In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 +In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 +In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 +In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 +In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 +In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 +In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 +In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 +In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 +P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 +P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 +P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 +P 11.61618 8.7907 5.97598 -0.005149 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0.021256 0.307994 +P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 +P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 +P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 +P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 +P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 +P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 +P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 +P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 +P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" +In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 +In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 +In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 +In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 +In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 +In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 +In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 +In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 +In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 +In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 +In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 +In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 +In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 +In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 +In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 +In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 +In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 +In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 +In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 +In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 +In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 +In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 +In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 +In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 +In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 +In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 +In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 +In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 +In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 +In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 +In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 +P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 +P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 +P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 +P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 +P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 +P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 +P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 +P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 +P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 +P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 +P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 +P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 +P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 +P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 +P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 +P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 +P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 +P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 +P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 +P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 +P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 +P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 +P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 +P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 +P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 +P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 +P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 +P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 +P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 +P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 +P 2.92862 2.92862 2.92862 -0.011184 -0.011184 -0.011184 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05373209 stress="-22.07048 3.50826 3.50826 3.50826 -22.07048 3.50826 3.50826 3.50826 -22.07048" pbc="T T T" +In 10.02611 7.41541 7.41541 0.004215 -0.001385 -0.001385 +In 7.41541 10.02611 7.41541 -0.001385 0.004215 -0.001385 +In 7.41541 7.41541 10.02611 -0.001385 -0.001385 0.004215 +In 1.38362 10.29142 7.42513 0.001378 0.003829 -0.010173 +In 1.38362 7.42513 10.29142 0.001378 -0.010173 0.003829 +In 10.29142 1.38362 7.42513 0.003829 0.001378 -0.010173 +In 10.29142 7.42513 1.38362 0.003829 -0.010173 0.001378 +In 7.42513 1.38362 10.29142 -0.010173 0.001378 0.003829 +In 7.42513 10.29142 1.38362 -0.010173 0.003829 0.001378 +In 10.25557 10.25557 4.401 -0.004502 -0.004502 0.008224 +In 10.25557 4.401 10.25557 -0.004502 0.008224 -0.004502 +In 4.401 10.25557 10.25557 0.008224 -0.004502 -0.004502 +In 7.3104 7.3104 4.35416 0.002673 0.002673 0.008101 +In 7.3104 4.35416 7.3104 0.002673 0.008101 0.002673 +In 4.35416 7.3104 7.3104 0.008101 0.002673 0.002673 +In 1.41878 1.41878 10.2281 0.003695 0.003695 -0.007305 +In 1.41878 10.2281 1.41878 0.003695 -0.007305 0.003695 +In 10.2281 1.41878 1.41878 -0.007305 0.003695 0.003695 +In 1.41315 7.34243 4.41938 -0.000867 -0.000881 0.001077 +In 1.41315 4.41938 7.34243 -0.000867 0.001077 -0.000881 +In 7.34243 1.41315 4.41938 -0.000881 -0.000867 0.001077 +In 4.41938 1.41315 7.34243 0.001077 -0.000867 -0.000881 +In 7.34243 4.41938 1.41315 -0.000881 0.001077 -0.000867 +In 4.41938 7.34243 1.41315 0.001077 -0.000881 -0.000867 +In 10.24854 4.39242 4.39242 -0.001702 0.000677 0.000677 +In 4.39242 10.24854 4.39242 0.000677 -0.001702 0.000677 +In 4.39242 4.39242 10.24854 0.000677 0.000677 -0.001702 +In 1.47091 1.47091 4.42063 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8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 +P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 +P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 +P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 +P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 +P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 +P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 +P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 +P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 +P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 +P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 +P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 +P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 +P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 +P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 +P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 +P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" +In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 +In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 +In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 +In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 +In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 +In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 +In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 +In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 +In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 +In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 +In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 +In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 +In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 +In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 +In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 +In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 +In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 +In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 +In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 +In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 +In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 +In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 +In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 +In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 +In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 +In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 +In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 +In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 +In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 +In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 +In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 +P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 +P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 +P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 +P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 +P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 +P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 +P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 +P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 +P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 +P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 +P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 +P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 +P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 +P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 +P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 +P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 +P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 +P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 +P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 +P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 +P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 +P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 +P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 +P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 +P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 +P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 +P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 +P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 +P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 +P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 +P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" +In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 +In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 +In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 +In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 +In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 +In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 +In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 +In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 +In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 +In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 +In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 +In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 +In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 +In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 +In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 +In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 +In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 +In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 +In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 +In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 +In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 +In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 +In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 +In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 +In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 +In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 +In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 +In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 +In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 +In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 +In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 +P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 +P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 +P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 +P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 +P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 +P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 +P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 +P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 +P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 +P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 +P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 +P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 +P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 +P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 +P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 +P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 +P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 +P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 +P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 +P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 +P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 +P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 +P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 +P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 +P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 +P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 +P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 +P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 +P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 +P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 +P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" +In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 +In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 +In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 +In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 +In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 +In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 +In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 +In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 +In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 +In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 +In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 +In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 +In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 +In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 +In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 +In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 +In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 +In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 +In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 +In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 +In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 +In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 +In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 +In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 +In 10.24805 4.39336 4.39336 0.000615 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0.000913 0.002996 +P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 +P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 +P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 +P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 +P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 +P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 +P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 +P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 +P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 +P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 +P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 +P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 +P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 +P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 +P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 +P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 +P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 +P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 +P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" +In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 +In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 +In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 +In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 +In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 +In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 +In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 +In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 +In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 +In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 +In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 +In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 +In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 +In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 +In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 +In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 +In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 +In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 +In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 +In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 +In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 +In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 +In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 +In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 +In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 +In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 +In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 +In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 +In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 +In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 +In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 +P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 +P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 +P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 +P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 +P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 +P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 +P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 +P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 +P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 +P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 +P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 +P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 +P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 +P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 +P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 +P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 +P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 +P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 +P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 +P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 +P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 +P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 +P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 +P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 +P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 +P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 +P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 +P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 +P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 +P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 +P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" +In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 +In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 +In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 +In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 +In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 +In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 +In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 +In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 +In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 +In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 +In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 +In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 +In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 +In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 +In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 +In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 +In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 +In 10.22449 1.41997 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4.41647 -0.002032 -0.002032 -0.001325 +In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 +In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 +In 4.39004 4.39004 4.39004 -0.003248 -0.003248 -0.003248 +P 11.57834 11.57834 8.98684 -0.000466 -0.000466 0.000271 +P 11.57834 8.98684 11.57834 -0.000466 0.000271 -0.000466 +P 8.98684 11.57834 11.57834 0.000271 -0.000466 -0.000466 +P 11.64202 8.78984 5.94166 0.000314 -0.001011 -0.001673 +P 11.64202 5.94166 8.78984 0.000314 -0.001673 -0.001011 +P 8.78984 11.64202 5.94166 -0.001011 0.000314 -0.001673 +P 8.78984 5.94166 11.64202 -0.001011 -0.001673 0.000314 +P 5.94166 11.64202 8.78984 -0.001673 0.000314 -0.001011 +P 5.94166 8.78984 11.64202 -0.001673 -0.001011 0.000314 +P 8.74851 5.85234 5.85234 0.004469 0.003107 0.003107 +P 5.85234 8.74851 5.85234 0.003107 0.004469 0.003107 +P 5.85234 5.85234 8.74851 0.003107 0.003107 0.004469 +P 2.91934 8.79223 8.79223 0.001173 -0.001183 -0.001183 +P 8.79223 2.91934 8.79223 -0.001183 0.001173 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05376383 stress="-21.80992 3.44196 3.44196 3.44196 -21.80992 3.44196 3.44196 3.44196 -21.80992" pbc="T T T" +In 10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 +In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 +In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 +In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 +In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 +In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 +In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 +In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 +In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 +In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 +In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 +In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 +In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 +In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 +In 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-0.004669 0.019548 +P 5.89758 11.68039 2.90594 0.022898 0.019548 -0.004669 +P 2.89546 5.85217 5.85217 0.00758 -0.004935 -0.004935 +P 5.85217 2.89546 5.85217 -0.004935 0.00758 -0.004935 +P 5.85217 5.85217 2.89546 -0.004935 -0.004935 0.00758 +P 2.91509 2.91509 8.77907 -0.005317 -0.005317 0.037835 +P 2.91509 8.77907 2.91509 -0.005317 0.037835 -0.005317 +P 8.77907 2.91509 2.91509 0.037835 -0.005317 -0.005317 +P 2.92515 2.92515 2.92515 0.008079 0.008079 0.008079 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.03342326 stress="-24.44411 3.72127 3.72127 3.72127 -24.44411 3.72127 3.72127 3.72127 -24.44411" pbc="T T T" +In 9.98971 7.44897 7.44897 0.076152 -0.054483 -0.054483 +In 7.44897 9.98971 7.44897 -0.054483 0.076152 -0.054483 +In 7.44897 7.44897 9.98971 -0.054483 -0.054483 0.076152 +In 1.37201 10.29825 7.43836 -0.005259 0.001126 -0.01937 +In 1.37201 7.43836 10.29825 -0.005259 -0.01937 0.001126 +In 10.29825 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+In 4.42407 7.34995 1.40938 0.018109 -0.030644 -0.024126 +In 10.24798 4.3918 4.3918 0.012242 0.011909 0.011909 +In 4.3918 10.24798 4.3918 0.011909 0.012242 0.011909 +In 4.3918 4.3918 10.24798 0.011909 0.011909 0.012242 +In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 +In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 +In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 +In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 +P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 +P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 +P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 +P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 +P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 +P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 +P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 +P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 +P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 +P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 +P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 +P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 +P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 +P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 +P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 +P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 +P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 +P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 +P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 +P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 +P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 +P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 +P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 +P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 +P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 +P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 +P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 +P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 +P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 +P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 +P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" +In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 +In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 +In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 +In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 +In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 +In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 +In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 +In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 +In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 +In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 +In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 +In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 +In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 +In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 +In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 +In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 +In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 +In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 +In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 +In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 +In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 +In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 +In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 +In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 +In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 +In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 +In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 +In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 +In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 +In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 +In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 +P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 +P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 +P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 +P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 +P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 +P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 +P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 +P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 +P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 +P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 +P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 +P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 +P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 +P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 +P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 +P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 +P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 +P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 +P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 +P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 +P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 +P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 +P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 +P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 +P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 +P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 +P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 +P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 +P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 +P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 +P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" +In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 +In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 +In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 +In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 +In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 +In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 +In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 +In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 +In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 +In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 +In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 +In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 +In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 +In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 +In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 +In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 +In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 +In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 +In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 +In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 +In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 +In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 +In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 +In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 +In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 +In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 +In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 +In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 +In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 +In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 +In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 +P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 +P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 +P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 +P 11.64044 8.78931 5.94533 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5.84516 2.89449 0.020275 0.020275 0.006758 +P 2.91761 2.91761 8.77834 0.006852 0.006852 0.023641 +P 2.91761 8.77834 2.91761 0.006852 0.023641 0.006852 +P 8.77834 2.91761 2.91761 0.023641 0.006852 0.006852 +P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" +In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 +In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 +In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 +In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 +In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 +In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 +In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 +In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 +In 7.47445 10.3814 1.40903 -0.070092 -0.02348 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" +In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 +In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 +In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 +In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 +In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 +In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 +In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 +In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 +In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 +In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 +In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 +In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 +In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 +In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 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7.34639 4.34856 7.34639 0.041646 -0.042111 0.041646 +In 4.34856 7.34639 7.34639 -0.042111 0.041646 0.041646 +In 1.35581 1.35581 10.19657 0.004418 0.004418 -0.023588 +In 1.35581 10.19657 1.35581 0.004418 -0.023588 0.004418 +In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 +In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 +In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 +In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 +In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 +In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 +In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 +In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 +In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 +In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 +In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 +In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 +In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 +In 4.38754 4.38754 4.38754 -0.021243 -0.021243 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10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 +In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 +In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 +In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 +In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 +In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 +In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 +In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 +In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 +In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 +In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 +In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 +In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 +In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 +In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 +In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 +In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 +In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 +In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 +In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 +In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 +In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 +In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 +In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 +In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 +In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 +In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 +In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 +In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 +In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 +In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 +P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 +P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 +P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 +P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 +P 0.06297 5.85488 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84202273 stress="-11.05876 -0.48388 -0.48388 -0.48388 -11.05876 -0.48388 -0.48388 -0.48388 -11.05876" pbc="T T T" +In 10.60074 7.02103 7.02103 0.018444 0.00044 0.00044 +In 7.02103 10.60074 7.02103 0.00044 0.018444 0.00044 +In 7.02103 7.02103 10.60074 0.00044 0.00044 0.018444 +In 1.40803 10.38176 7.45152 -0.003467 -0.003583 -0.012431 +In 1.40803 7.45152 10.38176 -0.003467 -0.012431 -0.003583 +In 10.38176 1.40803 7.45152 -0.003583 -0.003467 -0.012431 +In 10.38176 7.45152 1.40803 -0.003583 -0.012431 -0.003467 +In 7.45152 1.40803 10.38176 -0.012431 -0.003467 -0.003583 +In 7.45152 10.38176 1.40803 -0.012431 -0.003583 -0.003467 +In 10.24389 10.24389 4.34774 -0.003813 -0.003813 -0.005051 +In 10.24389 4.34774 10.24389 -0.003813 -0.005051 -0.003813 +In 4.34774 10.24389 10.24389 -0.005051 -0.003813 -0.003813 +In 7.35364 7.35364 4.34346 0.001851 0.001851 -0.001457 +In 7.35364 4.34346 7.35364 0.001851 -0.001457 0.001851 +In 4.34346 7.35364 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7.62745 7.38447 9.9e-5 0.005508 -0.002536 +In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 +In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 +In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 +In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 +In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 +In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 +In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 +In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 +In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 +In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 +In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 +In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 +In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 +In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 +In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 +In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 +In 10.22699 1.42932 1.40252 0.007618 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4.40671 1.45933 -0.001491 0.001597 -0.003419 +In 4.40671 1.46089 1.45933 0.001597 -0.001491 -0.003419 +In 4.38151 4.38151 4.40322 -0.000923 -0.000923 -0.001877 +P 11.57427 11.57427 8.95597 -0.004881 -0.004881 0.00553 +P 11.56671 8.98679 11.58613 -0.004979 0.00418 -0.003089 +P 8.98679 11.56671 11.58613 0.00418 -0.004979 -0.003089 +P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 +P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 +P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 +P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 +P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 +P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 +P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 +P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 +P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 +P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 +P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 +P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 +P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 +P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 +P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 +P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 +P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 +P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 +P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 +P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 +P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 +P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 +P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 +P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 +P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 +P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 +P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 +P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" +In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 +In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 +In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 +In 1.39373 10.29911 7.39389 -0.00281 0.000955 6.9e-5 +In 1.34687 7.41035 10.26864 -0.000294 0.007055 0.004194 +In 10.29911 1.39373 7.39389 0.000955 -0.00281 6.9e-5 +In 10.30612 7.43882 1.42419 0.00216 0.006807 -0.001287 +In 7.41035 1.34687 10.26864 0.007055 -0.000294 0.004194 +In 7.43882 10.30612 1.42419 0.006807 0.00216 -0.001287 +In 10.28316 10.28316 4.37468 0.005947 0.005947 -0.010303 +In 10.26658 4.41097 10.20052 -0.003513 -0.000773 -0.000986 +In 4.41097 10.26658 10.20052 -0.000773 -0.003513 -0.000986 +In 7.29118 7.29118 4.35934 0.000755 0.000755 -0.003696 +In 7.35198 4.36028 7.30287 -0.000964 0.00073 -0.000496 +In 4.36028 7.35198 7.30287 0.00073 -0.000964 -0.000496 +In 1.41083 1.41083 10.20391 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8.98712 11.56657 11.58527 -0.003165 -0.004663 0.001074 +P 11.66402 8.81009 5.90331 0.001488 0.000616 0.002353 +P 11.55553 6.02629 8.72617 -0.001766 0.001917 -0.001247 +P 8.81009 11.66402 5.90331 0.000616 0.001488 0.002353 +P 8.83251 5.85754 0.02939 -0.006147 0.001353 0.003481 +P 6.02629 11.55553 8.72617 0.001917 -0.001766 -0.001247 +P 5.85754 8.83251 0.02939 0.001353 -0.006147 0.003481 +P 8.76767 5.88408 5.86145 0.001874 0.002792 0.003792 +P 5.88408 8.76767 5.86145 0.002792 0.001874 0.003792 +P 5.81897 5.81897 8.73549 0.006582 0.006582 -0.000165 +P 2.90323 8.7915 8.79055 0.00171 -0.002311 -0.00295 +P 8.7915 2.90323 8.79055 -0.002311 0.00171 -0.00295 +P 8.78965 8.78965 2.94615 -0.006804 -0.006804 -1.1e-5 +P 2.94801 0.00831 -0.0167 0.001923 0.006684 -0.001878 +P 0.00831 2.94801 -0.0167 0.006684 0.001923 -0.001878 +P 0.03535 0.03535 2.90956 0.000149 0.000149 0.001796 +P 2.92773 11.69806 5.88462 0.003956 -0.000113 0.00254 +P 11.69806 2.92773 5.88462 -0.000113 0.003956 0.00254 +P 2.88749 5.88638 11.67226 -0.001392 0.005239 -0.002266 +P 11.69669 5.88021 2.9164 -0.001383 0.004435 0.000597 +P 5.88638 2.88749 11.67226 0.005239 -0.001392 -0.002266 +P 5.88021 11.69669 2.9164 0.004435 -0.001383 0.000597 +P 2.90662 5.85645 5.86116 0.001295 0.00872 0.002862 +P 5.85645 2.90662 5.86116 0.00872 0.001295 0.002862 +P 5.83063 5.83063 2.89581 -0.004008 -0.004008 -0.003015 +P 2.90646 2.90646 8.75077 0.001577 0.001577 0.001113 +P 2.90235 8.79561 2.94191 0.001244 0.001424 -0.000669 +P 8.79561 2.90235 2.94191 0.001424 0.001244 -0.000669 +P 2.92981 2.92981 2.92266 0.00068 0.00068 0.000169 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09388051 stress="-21.87932 5.4763 1.69096 5.4763 -21.87932 1.69096 1.69096 1.69096 -18.80425" pbc="T T T" +In 9.91057 7.63327 7.38403 0.00259 -0.002317 0.000921 +In 7.63327 9.91057 7.38403 -0.002317 0.00259 0.000921 +In 7.11119 7.11119 10.43488 -0.001667 -0.001667 0.005561 +In 1.39327 10.29894 7.39391 -0.000125 0.002487 0.000738 +In 1.34712 7.41043 10.26857 -0.002556 0.005386 0.001603 +In 10.29894 1.39327 7.39391 0.002487 -0.000125 0.000738 +In 10.30613 7.43906 1.42436 0.00082 0.004388 -0.001287 +In 7.41043 1.34712 10.26857 0.005386 -0.002556 0.001603 +In 7.43906 10.30613 1.42436 0.004388 0.00082 -0.001287 +In 10.28397 10.28397 4.37314 0.000643 0.000643 -0.003369 +In 10.26608 4.41107 10.20004 -0.003105 0.00086 -0.000201 +In 4.41107 10.26608 10.20004 0.00086 -0.003105 -0.000201 +In 7.2911 7.2911 4.35933 -0.001484 -0.001484 -0.002267 +In 7.35185 4.36152 7.3033 0.002036 -0.000228 -0.001644 +In 4.36152 7.35185 7.3033 -0.000228 0.002036 -0.001644 +In 1.41069 1.41069 10.20374 -0.002562 -0.002562 -0.001253 +In 1.42987 10.22773 1.40052 -0.00065 -0.003909 -0.003022 +In 10.22773 1.42987 1.40052 -0.003909 -0.00065 -0.003022 +In 1.41856 7.33836 4.42603 0.001842 -0.00028 -0.001337 +In 1.38585 4.46279 7.35295 -0.000387 0.000461 -0.001667 +In 7.33836 1.41856 4.42603 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8.72572 0.004092 0.000769 0.000478 +P 5.85706 8.83205 0.02999 -0.000381 -0.001649 0.005283 +P 8.76785 5.88516 5.86215 0.00167 -0.000524 0.000614 +P 5.88516 8.76785 5.86215 -0.000524 0.00167 0.000614 +P 5.81919 5.81919 8.73628 0.001925 0.001925 -0.001226 +P 2.90361 8.79115 8.78995 -0.0019 -0.000827 -0.000707 +P 8.79115 2.90361 8.78995 -0.000827 -0.0019 -0.000707 +P 8.78924 8.78924 2.94652 -0.002214 -0.002214 -0.003026 +P 2.94834 0.00864 -0.01748 -0.000418 0.000867 -0.000938 +P 0.00864 2.94834 -0.01748 0.000867 -0.000418 -0.000938 +P 0.03557 0.03557 2.90867 0.002146 0.002146 -0.000859 +P 2.92789 11.69818 5.88494 0.001178 -0.00012 0.000829 +P 11.69818 2.92789 5.88494 -0.00012 0.001178 0.000829 +P 2.88763 5.88606 11.67185 -0.00367 0.006208 6.2e-5 +P 11.69689 5.88036 2.91661 -0.001959 0.002342 0.000393 +P 5.88606 2.88763 11.67185 0.006208 -0.00367 6.2e-5 +P 5.88036 11.69689 2.91661 0.002342 -0.001959 0.000393 +P 2.90719 5.8574 5.8619 0.002185 0.000464 -0.001397 +P 5.8574 2.90719 5.8619 0.000464 0.002185 -0.001397 +P 5.8305 5.8305 2.89559 -0.003533 -0.003533 -0.000667 +P 2.90644 2.90644 8.75076 -0.001904 -0.001904 -0.001716 +P 2.90218 8.79589 2.94212 0.000414 0.002558 0.0002 +P 8.79589 2.90218 2.94212 0.002558 0.000414 0.0002 +P 2.92971 2.92971 2.92239 -0.000457 -0.000457 -0.000483 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09391397 stress="-21.88337 5.48077 1.69369 5.48077 -21.88337 1.69369 1.69369 1.69369 -18.80439" pbc="T T T" +In 9.9105 7.63397 7.38396 0.003114 -0.002325 0.001556 +In 7.63397 9.9105 7.38396 -0.002325 0.003114 0.001556 +In 7.11039 7.11039 10.43592 -0.000537 -0.000537 0.006488 +In 1.39308 10.29887 7.39392 0.000956 0.002967 0.000988 +In 1.34723 7.41046 10.26854 -0.003499 0.004689 0.000533 +In 10.29887 1.39308 7.39392 0.002967 0.000956 0.000988 +In 10.30614 7.43917 1.42444 0.000246 0.003389 -0.001251 +In 7.41046 1.34723 10.26854 0.004689 -0.003499 0.000533 +In 7.43917 10.30614 1.42444 0.003389 0.000246 -0.001251 +In 10.28431 10.28431 4.37249 -0.001476 -0.001476 -0.000637 +In 10.26586 4.41111 10.19984 -0.002993 0.001567 4.2e-5 +In 4.41111 10.26586 10.19984 0.001567 -0.002993 4.2e-5 +In 7.29106 7.29106 4.35933 -0.002428 -0.002428 -0.001633 +In 7.3518 4.36204 7.30348 0.003294 -0.000444 -0.002041 +In 4.36204 7.3518 7.30348 -0.000444 0.003294 -0.002041 +In 1.41064 1.41064 10.20368 -0.003573 -0.003573 -0.002787 +In 1.4299 10.22775 1.40022 -0.000225 -0.004386 -0.003889 +In 10.22775 1.4299 1.40022 -0.004386 -0.000225 -0.003889 +In 1.41867 7.33836 4.42623 0.001622 5.0e-5 -0.00189 +In 1.38598 4.46281 7.353 -0.000895 0.001929 -0.001996 +In 7.33836 1.41867 4.42623 5.0e-5 0.001622 -0.00189 +In 4.46281 1.38598 7.353 0.001929 -0.000895 -0.001996 +In 7.32379 4.34994 1.46327 -0.000315 -0.003248 0.002732 +In 4.34994 7.32379 1.46327 -0.003248 -0.000315 0.002732 +In 10.24378 4.40912 4.40767 -0.000538 -0.001119 -0.003077 +In 4.40912 10.24378 4.40767 -0.001119 -0.000538 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11.5721 8.9577 -0.002607 -0.002607 0.000438 +P 11.56553 8.9869 11.58458 -0.001308 0.001325 -0.000215 +P 8.9869 11.56553 11.58458 0.001325 -0.001308 -0.000215 +P 11.66409 8.81112 5.90232 0.001238 0.000604 -0.000885 +P 11.55478 6.02728 8.72551 0.00081 0.000752 0.001789 +P 8.81112 11.66409 5.90232 0.000604 0.001238 -0.000885 +P 8.83171 5.85657 0.03113 0.001131 -0.001678 0.004424 +P 6.02728 11.55478 8.72551 0.000752 0.00081 0.001789 +P 5.85657 8.83171 0.03113 -0.001678 0.001131 0.004424 +P 8.76816 5.88577 5.86262 0.001313 -0.000406 -0.002952 +P 5.88577 8.76816 5.86262 -0.000406 0.001313 -0.002952 +P 5.81936 5.81936 8.73671 -0.001495 -0.001495 0.001622 +P 2.90354 8.79085 8.78951 -0.001508 0.001078 0.000297 +P 8.79085 2.90354 8.78951 0.001078 -0.001508 0.000297 +P 8.7889 8.7889 2.94633 4.1e-5 4.1e-5 -0.000301 +P 2.94843 0.00873 -0.01814 0.001203 -0.001655 -0.000147 +P 0.00873 2.94843 -0.01814 -0.001655 0.001203 -0.000147 +P 0.03607 0.03607 2.90775 0.001981 0.001981 -0.001017 +P 2.92802 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7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 +In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 +In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 +In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 +In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 +In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 +In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 +In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 +In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 +In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 +In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 +In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 +In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 +In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 +In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 +In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 +In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 +In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 +In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 +In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 +In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 +In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 +In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 +In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 +P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 +P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 +P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 +P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 +P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 +P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 +P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 +P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 +P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 +P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 +P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 +P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 +P 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2.9113 0.010293 0.010293 0.016119 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" +In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 +In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 +In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 +In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 +In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 +In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 +In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 +In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 +In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 +In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 +In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 +In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 +In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 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0.00677 +P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 +P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 +P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 +P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 +P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 +P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 +P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 +P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 +P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 +P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 +P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 +P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 +P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz new file mode 100644 index 0000000000..886820c87b --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/vP.xyz @@ -0,0 +1,2170 @@ +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" +In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 +In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 +In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 +In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 +In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 +In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 +In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 +In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 +In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 +In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 +In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 +In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 +In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 +In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 +In 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8.7864 14.65388 0.005194 0.005194 -0.020309 +P 8.78044 8.78044 2.94098 0.002086 0.002086 -0.004076 +P 8.77868 2.9355 8.78006 3.1e-5 2.4e-5 0.004001 +P 2.9355 8.77868 8.78006 2.4e-5 3.1e-5 0.004001 +P 14.61459 11.72216 11.70921 -0.004139 -0.008725 0.009063 +P 11.72216 14.61459 11.70921 -0.008725 -0.004139 0.009063 +P 11.72538 11.72538 14.64424 -0.003586 -0.003586 -0.012456 +P 14.59779 11.69805 5.88517 0.001332 -0.000747 0.004145 +P 11.69805 14.59779 5.88517 -0.000747 0.001332 0.004145 +P 14.5534 5.9304 11.65971 0.006787 -0.004659 0.011212 +P 11.68907 5.8956 14.59879 0.008827 -0.003656 0.005058 +P 5.9304 14.5534 11.65971 -0.004659 0.006787 0.011212 +P 5.8956 11.68907 14.59879 -0.003656 0.008827 0.005058 +P 14.60433 5.87926 5.87233 -1.3e-5 0.003306 0.00774 +P 11.71981 11.71981 2.91814 -0.002153 -0.002153 0.003856 +P 11.69532 2.96045 11.68319 0.002953 0.003832 0.004194 +P 5.87926 14.60433 5.87233 0.003306 -1.3e-5 0.00774 +P 5.85515 5.85515 14.63829 0.002328 0.002328 -0.002545 +P 2.96045 11.69532 11.68319 0.003832 0.002953 0.004194 +P 11.69933 5.87177 2.94011 0.000648 -0.00099 0.002531 +P 11.69207 2.95678 5.87511 0.000721 0.001964 0.001159 +P 5.87177 11.69933 2.94011 -0.00099 0.000648 0.002531 +P 2.95678 11.69207 5.87511 0.001964 0.000721 0.001159 +P 5.86379 2.93061 11.70312 8.1e-5 0.001445 0.000234 +P 2.93061 5.86379 11.70312 0.001445 8.1e-5 0.000234 +P 5.83177 5.83177 2.89357 0.002789 0.002789 0.003792 +P 5.84815 2.91769 5.84785 -0.00171 -0.002637 0.003272 +P 2.91769 5.84815 5.84785 -0.002637 -0.00171 0.003272 +P 14.60222 14.60222 8.79681 0.004673 0.004673 0.002548 +P 14.60257 8.8056 14.60425 0.005446 -0.006382 0.006313 +P 8.8056 14.60257 14.60425 -0.006382 0.005446 0.006313 +P 14.60469 8.78243 2.95845 0.005007 0.001662 0.001537 +P 14.5694 2.99203 8.76293 0.005166 0.004535 0.006953 +P 8.78243 14.60469 2.95845 0.001662 0.005007 0.001537 +P 8.78608 2.93258 14.62529 0.00131 0.002649 0.001864 +P 2.99203 14.5694 8.76293 0.004535 0.005166 0.006953 +P 2.93258 8.78608 14.62529 0.002649 0.00131 0.001864 +P 8.78177 2.93463 2.94138 -0.001426 -0.003535 -0.002434 +P 2.93463 8.78177 2.94138 -0.003535 -0.001426 -0.002434 +P 2.91969 2.91969 8.773 1.0e-5 1.0e-5 0.005673 +P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 +P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 +P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 +P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 +P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 +P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 +P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 +P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 +P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 +P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 +P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 +P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 +P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 +P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 +P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 +P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 +P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 +P 2.93527 14.6235 2.93334 0.000696 0.002669 0.002566 +P 2.92224 2.92224 14.6176 0.001233 0.001233 0.00425 +P 2.91599 2.91599 2.9229 0.002218 0.002218 0.004207 +P 0.00958 14.63116 11.69628 0.001112 0.001578 0.003317 +P 0.01122 11.71052 14.61904 -0.001501 -0.002229 0.004886 +P 14.63116 0.00958 11.69628 0.001578 0.001112 0.003317 +P 14.64985 11.71563 0.00302 -0.00035 -0.003237 -0.000677 +P 11.71052 0.01122 14.61904 -0.002229 -0.001501 0.004886 +P 11.71563 14.64985 0.00302 -0.003237 -0.00035 -0.000677 +P 0.00366 14.62574 5.86496 3.4e-5 0.001017 0.002514 +P 14.62574 0.00366 5.86496 0.001017 3.4e-5 0.002514 +P 17.5392 5.86668 14.61097 0.000951 4.2e-5 0.003689 +P 14.62484 5.86418 17.55835 0.002543 0.000362 0.000398 +P 0.0049 11.70297 2.94765 -0.000909 0.000526 0.000136 +P 5.86668 17.5392 14.61097 4.2e-5 0.000951 0.003689 +P 5.86418 14.62484 17.55835 0.000362 0.002543 0.000398 +P 11.70297 0.0049 2.94765 0.000526 -0.000909 0.000136 +P 17.53946 2.94802 11.68465 0.002849 0.001177 0.006908 +P 11.70082 2.94312 17.55559 0.003185 -0.001928 0.002775 +P 17.54346 5.85715 2.93318 0.002072 0.001326 0.002013 +P 2.94802 17.53946 11.68465 0.001177 0.002849 0.006908 +P 17.54702 2.93079 5.8589 0.00154 0.001074 0.004988 +P 2.94312 11.70082 17.55559 -0.001928 0.003185 0.002775 +P 5.85715 17.54346 2.93318 0.001326 0.002072 0.002013 +P 2.93079 17.54702 5.8589 0.001074 0.00154 0.004988 +P 5.85104 2.90837 17.54754 0.001357 0.001959 0.003957 +P 2.90837 5.85104 17.54754 0.001959 0.001357 0.003957 +P 17.54986 17.54986 8.77109 0.004191 0.004191 0.005459 +P 17.5471 8.78762 17.55956 0.003331 -0.003086 0.002668 +P 8.78762 17.5471 17.55956 -0.003086 0.003331 0.002668 +P 0.00369 0.00369 14.62135 0.002537 0.002537 0.004386 +P 0.01137 14.63373 17.55757 0.000866 0.001532 0.003269 +P 14.63373 0.01137 17.55757 0.001532 0.000866 0.003269 +P 17.56068 17.56068 2.92726 0.001807 0.001807 0.003714 +P 17.55312 2.92986 17.55377 0.002672 0.001704 0.004079 +P 2.92986 17.55312 17.55377 0.001704 0.002672 0.004079 diff --git a/examples/PACKAGES/pod/README.md b/examples/PACKAGES/pod/README.md index 2c6db69200..1f7714d4db 100644 --- a/examples/PACKAGES/pod/README.md +++ b/examples/PACKAGES/pod/README.md @@ -3,19 +3,36 @@ Go to `lammps` directory and build with the POD package: cd path/to/lammps - mkdir build-pod - cd build-pod + mkdir build + cd build cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake cmake --build . -### Fit a POD potential for tantalum +### Compile LAMMPS/POD with Kokkos + + cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake + +### Fit a POD potential for Tantalum Go to `lammps/examples/PACKAGES/pod/Ta` directory and run - lmp -in in.podfit + lmp -in Ta_fit.pod -See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential. +This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in Ta_mdrun.pod + +### Fit a POD potential for Indium Phosphide + +Go to `lammps/examples/PACKAGES/pod/InP` directory and run + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod ### Examples for other materials See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples) + diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md index 031698550c..a5653cc80a 100644 --- a/examples/PACKAGES/pod/Ta/README.md +++ b/examples/PACKAGES/pod/Ta/README.md @@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi Fit POD with - lmp -in in.fitpod + lmp -in Ta_fit.pod This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in in.pod + lmp -in Ta_mdrun.pod diff --git a/examples/PACKAGES/pod/Ta/Ta_centroids.pod b/examples/PACKAGES/pod/Ta/Ta_centroids.pod new file mode 100644 index 0000000000..ac74ec5bb8 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_centroids.pod @@ -0,0 +1,5 @@ +centroids: 4 +709.809117183618014 +-87.224242759325506 +290.052334466774596 +-48.651919394376264 diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod deleted file mode 120000 index ddf9c1426d..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Ta_coeff.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 5222e9e600..4166546fa1 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,124 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 123 +-3.458751 +143.517314 +-91.271784 +-21.429012 +2.598161 +1.030864 +1.223820 +-121.482397 +392.117907 +543.953048 +-816.616650 +-578.399889 +22.163370 +-43.385671 +-67.217034 +138.186103 +93.209528 +-2.637263 +3.772121 +2.911027 +-18.110203 +-9.463577 +-1.510057 +0.340007 +4.003655 +0.310931 +-0.153950 +0.030718 +-0.035877 +-0.106800 +0.019145 +0.071654 +-11.414721 +71.041854 +-12.721979 +-290.927292 +682.437227 +-714.053484 +118.446067 +-0.226263 +-6.276665 +-1.109522 +13.899872 +-34.851630 +30.942571 +-6.503493 +0.097540 +-0.129073 +-0.940310 +0.470152 +-2.447252 +1.473115 +0.325069 +0.319285 +0.009253 +-1.136040 +-0.163554 +-0.100805 +0.156693 +0.641712 +1.768564 +0.313210 +-151.538292 +83.512311 +20.267898 +-2.719152 +0.126556 +0.399734 +59.540773 +-163.812047 +309.808672 +407.033341 +-154.465736 +-16.567161 +15.092770 +-42.626942 +-41.549925 +25.919013 +3.778613 +0.438276 +0.770035 +-0.316432 +-2.478113 +0.706317 +0.306337 +0.000070 +0.024458 +-0.469368 +-0.000600 +-0.024069 +-0.032836 +0.020040 +-0.033612 +-12.034484 +35.342518 +24.023859 +492.717052 +-329.723884 +-343.939088 +-138.877619 +1.371539 +3.556454 +0.531160 +-25.622499 +12.115168 +11.612835 +4.687699 +0.173446 +0.742106 +0.198527 +-1.299577 +0.087882 +-0.017498 +-0.376770 +-0.068883 +0.002445 +0.142343 +-0.000518 +-0.046867 +-0.075770 +-0.123717 +-0.518992 +-0.384554 diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/Ta_compute.pod new file mode 100644 index 0000000000..4886c846a5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_compute.pod @@ -0,0 +1,41 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_coeff * * + +# calculate global POD descriptors and their derivatives +compute gdd all pod/gdd Ta_param.pod "" "" C C +fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +# calculate per-atom POD descriptors and their derivatives +compute ldd all pod/ldd Ta_param.pod "" "" C C +fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + + diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index 0933f3e79a..f9cbb2228e 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -3,10 +3,11 @@ file_extension xyz path_to_training_data_set "XYZ" path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 @@ -15,6 +16,5 @@ error_analysis_for_test_data_set 0 basename_for_output_files Ta # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 - +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/Ta/Ta_fit.pod b/examples/PACKAGES/pod/Ta/Ta_fit.pod new file mode 100644 index 0000000000..2c2a5e57bb --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_fit.pod @@ -0,0 +1 @@ +fitpod Ta_param.pod Ta_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod similarity index 74% rename from examples/PACKAGES/pod/Ta/in.pod rename to examples/PACKAGES/pod/Ta/Ta_mdrun.pod index 866ee40549..47fbfa483b 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 3.816 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -22,10 +22,9 @@ create_atoms 1 box mass 1 180.88 - # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta # Setup output @@ -44,4 +43,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 00c01b01a6..83e482fceb 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,22 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 -# quadratic POD potential -quadratic_pod_potential 0 diff --git a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod new file mode 100644 index 0000000000..7b4b03f8ec --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod @@ -0,0 +1,123 @@ +projection_matrix: 122 + 0.001542180493544 +-0.000208856257237 +0.004696325552750 +-0.000799660184854 +-0.008000933039354 +0.001989066009842 +0.010419332874197 +-0.004225089382829 +-0.007707874791396 +0.002363181997412 +0.000252747866160 +0.001096501878869 +0.002521274077638 +0.001255396173484 +0.000003198549918 +-0.000001703803015 +0.000842660980413 +0.000418209680165 +0.000003061593770 +-0.000001369337964 +0.000513414778155 +0.000251234560810 +0.022147135061506 +0.008240622324666 +0.000028539708383 +-0.000015268759157 +0.007398308113533 +0.002742126611657 +0.000026507655563 +-0.000012826875616 +0.004500875045773 +0.001633854036062 +0.057992487693725 +0.004399845607684 +0.000087830232758 +-0.000047234108179 +0.019371949049613 +0.001446775035292 +0.000080198873386 +-0.000042979676692 +0.011803130149159 +0.000782571344815 +0.088729781220177 +-0.033994314705254 +0.000137177658945 +-0.000074274009518 +0.029695365361865 +-0.011332825206724 +0.000122060283043 +-0.000052535526824 +0.018045534605097 +-0.006782004476568 +0.055582489447206 +0.003772200119617 +0.000646578781880 +-0.000349051715974 +0.019370224642909 +0.000987429380699 +0.000694664152378 +-0.000356051148475 +0.013204007612778 +0.000033323607623 +0.006287016338539 +0.008111146381732 +0.000002906927243 +-0.000001544021580 +0.002099132506148 +0.002704732877153 +0.000000855105209 +-0.000000451274047 +0.000003248293518 +-0.000000929359692 +0.000000915975684 +-0.000000484424474 +0.000702049548752 +0.000902292714257 +0.147508875358135 +0.163338726563794 +0.000079212466319 +-0.000042330325042 +0.049232381316120 +0.054445792877955 +0.000022808960908 +-0.000012120255771 +0.000081934712487 +-0.000032032552482 +0.000024654547920 +-0.000013125789535 +0.016452677208933 +0.018148728886563 +-0.497044625586336 +-0.272420381812816 +-0.000429694480500 +0.000231265224342 +-0.165915482385230 +-0.090716849839959 +-0.000122170385668 +0.000065489737996 +-0.000412160028824 +0.000219466272503 +-0.000132569576157 +0.000071150412013 +-0.055459064271160 +-0.030179801055923 +0.759425661897290 +-0.272348251690369 +0.000902102714429 +-0.000491276831878 +0.254142401970119 +-0.090716899722035 +0.000236933162140 +-0.000128609542277 +0.000862208110144 +-0.000338899866819 +0.000269952453949 +-0.000146573630517 +0.085350180561593 +-0.030206193610594 +0.022754383713675 +0.041585035581713 +0.176911302470102 +0.311330589561799 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index ff9704ce8a..9d2f209c1f 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 - 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 - 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 - 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 - 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 - 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 - 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 - 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 - 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 + config # atoms volume energy DFT energy energy error force DFT force force error + 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 + 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 + 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 + 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 + 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 + 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 + 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 + 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 + 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 # Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 - 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 - 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 - 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 - 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 - 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 - 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 - 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 - 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 + config # atoms volume energy DFT energy energy error force DFT force force error + 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 + 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 + 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 + 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 + 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 + 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 + 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 + 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 + 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 # Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 - 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 - 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 - 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 - 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 - 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 - 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 - 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 - 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 + config # atoms volume energy DFT energy energy error force DFT force force error + 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 + 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 + 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 + 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 + 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 + 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 + 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 + 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 + 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 # Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 - 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 - 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 - 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 - 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 - 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 - 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 - 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 - 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 - 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 - 38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05 - 39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05 - 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 - 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 - 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 - 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 - 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 - 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 - 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 - 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 - 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 - 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 - 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 - 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 - 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 - 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 - 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 - 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 - 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 - 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 - 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 - 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 - 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 - 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 - 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 - 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 - 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 - 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 - 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 - 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 - 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 - 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 - 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 - 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 - 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 - 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 - 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 - 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 - 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 - 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 - 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 - 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 - 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 - 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 - 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 - 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 - 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 - 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 - 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 - 87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05 - 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06 - 89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05 - 90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06 - 91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05 - 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06 - 93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05 - 94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05 - 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06 - 96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07 - 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06 - 98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05 - 99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05 - 100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06 - 101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06 - 102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05 - 103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06 - 104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06 - 105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05 - 106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05 - 107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05 - 108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05 - 109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06 - 110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05 - 111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05 - 112 2 -23.68440001 -23.689025 0.002312496017 6.723949094e-07 0 2.648676661e-07 - 113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07 - 114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05 - 115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06 - 116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06 - 117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05 - 118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05 - 119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05 - 120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05 - 121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06 - 122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07 - 123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06 - 124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05 - 125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05 - 126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06 - 127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05 + config # atoms volume energy DFT energy energy error force DFT force force error + 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 + 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 + 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 + 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 + 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 + 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 + 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 + 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 + 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 + 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 + 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 + 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 + 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 + 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 + 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 + 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 + 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 + 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 + 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 + 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 + 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 + 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 + 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 + 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 + 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 + 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 + 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 + 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 + 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 + 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 + 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 + 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 + 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 + 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 + 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 + 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 + 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 + 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 + 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 + 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 + 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 + 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 + 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 + 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 + 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 + 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 + 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 + 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 + 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 + 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 + 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 + 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 + 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 + 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 + 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 + 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 + 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 + 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 + 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 + 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 + 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 + 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 + 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 + 91 2 36.53215524 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0.0006109402589 1.351319675e-05 + 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 + 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 + 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 + 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 + 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 + 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 + 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 + 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 + 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 + 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 + 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 + 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 + 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 + 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 + 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 + 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 + 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 + 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 + 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 + 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 + 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 + 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 + 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 + 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 + 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 + 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 + 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 # Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237 - 129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675 - 130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174 - 131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909 - 132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882 - 133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174 - 134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771 - 135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015 - 136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554 - 137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557 - 138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 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0.0001347351709 + 208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284 + 209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05 + 210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208 + 211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817 + 212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315 + 213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741 + 214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292 + 215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 6.793294444e-05 + 216 4 74.2021224 -46.43735216 -46.438768 0.0003539605952 0.0007712639686 0.001098285027 9.728403498e-05 + 217 4 74.20389194 -46.43749365 -46.440254 0.0006900865379 0.0004068582767 0.0006069892915 7.165751162e-05 + 218 4 73.66782167 -46.42720704 -46.42286 0.001086758928 0.0004342488188 0.0007365242698 8.630537062e-05 + 219 4 73.46349993 -46.42118113 -46.418078 0.0007757822236 0.001078687661 0.002028412187 0.0002554635547 + 220 4 74.30307454 -46.43870444 -46.440513 0.0004521389732 0.0006607605594 0.001158189967 0.0001481729511 + 221 4 73.21819832 -46.41381896 -46.409824 0.000998741091 0.0007907537894 0.001759573812 0.0002332345195 + 222 4 74.35772636 -46.43958444 -46.440329 0.0001861393873 0.0005177035013 0.0009534044263 0.0001042756811 + 223 4 74.17615527 -46.43673902 -46.43773 0.0002477446805 0.0005662970434 0.000926180328 8.78045986e-05 + 224 4 73.43860935 -46.42072648 -46.416525 0.00105037112 0.0006307891456 0.0007573664899 4.810902154e-05 + 225 4 74.31356506 -46.43899519 -46.440293 0.000324453316 0.0006547395537 0.0007725386722 2.822832849e-05 + 226 4 74.25452523 -46.43854503 -46.43839 3.875707844e-05 0.0005304363564 0.0005612022808 1.336940357e-05 + 227 4 74.27331932 -46.43923882 -46.438916 8.070513634e-05 0.0006578017222 0.001650878554 0.0002261574901 # GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 - 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 - 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 - 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 - 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 - 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 - 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 - 235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543 - 236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675 - 237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416 - 238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817 - 239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377 - 240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199 - 241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105 - 242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488 - 243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507 - 244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916 - 245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879 - 246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247 - 247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416 - 248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355 - 249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015 + config # atoms volume energy DFT energy energy error force DFT force force error + 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 + 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 + 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 + 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 + 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 + 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 + 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 + 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 + 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 + 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 + 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 + 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 + 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 + 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 + 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 + 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 + 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 + 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 + 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 + 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 + 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 + 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 # GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 - 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 - 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 - 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 - 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 - 255 30 -346.7938009 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267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 - 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 - 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 - 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 - 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 + config # atoms volume energy DFT energy energy error force DFT force force error + 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 + 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 + 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 + 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 + 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 + 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 + 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 + 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 + 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 + 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 + 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 + 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 + 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 + 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 + 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 + 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 + 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 + 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 + 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 + 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 + 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 + 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 # Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142 - 273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492 - 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 + config # atoms volume energy DFT energy energy error force DFT force force error + 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 + 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 + 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 # Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 - 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 - 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 - 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 - 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 - 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 - 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 + config # atoms volume energy DFT energy energy error force DFT force force error + 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 + 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 + 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 + 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 + 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 + 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 + 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 # Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 - 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 - 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 - 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 - 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 - 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 - 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 - 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 - 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 - 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 - 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 - 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 - 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 - 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 - 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 - 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 - 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 - 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 - 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 - 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 - 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 - 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 - 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 - 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 - 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 - 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 - 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 - 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 - 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 - 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 + config # atoms volume energy DFT energy energy error force DFT force force error + 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 + 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 + 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 + 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 + 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 + 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 + 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 + 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 + 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 + 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 + 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 + 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 + 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 + 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 + 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 + 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 + 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 + 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 + 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 + 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 + 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 + 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 + 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 + 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 + 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 + 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 + 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 + 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 + 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 + 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 # Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 - 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 - 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 - 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 - 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 - 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 - 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 - 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 - 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 - 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 - 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 - 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 - 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 - 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 - 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 - 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 - 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 - 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 - 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 - 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 - 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 + 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 + 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 + 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 + 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 + 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 + 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 + 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 + 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 + 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 + 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 + 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 + 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 + 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 + 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 + 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 + 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 + 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 + 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 + 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 + 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 # Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 - 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 - 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 - 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 - 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 - 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 - 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 - 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 - 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 - 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 - 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 - 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 - 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 - 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 - 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 - 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 - 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 - 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 - 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 - 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 - 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 - 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 - 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 - 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 - 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 - 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 - 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 - 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 - 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 - 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 - 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 + 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 + 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 + 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 + 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 + 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 + 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 + 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 + 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 + 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 + 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 + 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 + 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 + 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 + 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 + 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 + 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 + 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 + 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 + 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 + 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 + 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 + 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 + 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 + 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 + 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 + 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 + 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 + 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 + 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 + 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 39b7af3723..5091938cec 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 +Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 +Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 +Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 +Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 +GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 +GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 +Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 +Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 +Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.001918 0.003222 0.064003 0.118266 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index fa625116f3..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 18c7775bd7..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 deleted file mode 100644 index e7c52bfd13..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms - -Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 -Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 -Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 -Other | | 0.0001254 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 deleted file mode 100644 index 8d3496f563..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms - -Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s -98.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 -Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 -Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 -Other | | 0.0009598 | | | 0.22 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat new file mode 100644 index 0000000000..90e8d11e27 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix gdd +# TimeStep Number-of-rows +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat new file mode 100644 index 0000000000..9b8bcb4be4 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix ldd +# TimeStep Number-of-rows +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod deleted file mode 100644 index de76b2e90e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ /dev/null @@ -1,183 +0,0 @@ -POD_coefficients: 182 --4.35182 -3.57837 -2.25497 -4.84612 --2.06319 --1.17070 --0.23842 -9.17160 -36.02366 -16.65304 --141.18403 -37.17722 -0.46028 --9.76148 --0.03681 -15.64520 -2.29791 -0.02143 -2.69735 --0.35336 -0.51108 --2.36290 -0.18617 --0.13079 -1.02666 -0.21514 -0.08075 --0.28347 --0.45059 --0.24762 --1.13671 --0.30577 -0.60504 -0.31285 --0.10639 --0.06957 -0.21961 --0.10426 -0.80318 --11.41460 --10.26102 --0.03887 --18.86071 --4.47372 --1.76858 --0.92503 -0.42654 -0.35849 -0.56611 --0.79354 -5.65136 -8.75283 --6.22283 --4.34623 -10.20031 -6.53360 -7.16688 -2.19236 -5.90789 -3.52173 -7.97264 -0.21104 --0.01015 -0.01023 -0.03088 -0.10222 -0.05366 --0.08037 --3.17612 --3.45669 --0.79282 --2.38323 --0.69797 --1.44780 --0.03351 --0.05645 -0.01901 --0.01923 -0.05401 --0.02095 -1.45651 -1.58812 -1.41188 -2.18122 -3.04893 -1.09294 -3.03781 -1.07249 -0.50262 -0.81150 -0.35997 -0.64602 --0.04245 -0.00113 --0.02894 -0.04382 --0.06556 -0.00052 -4.67541 -0.11812 -1.52428 --0.17075 -0.20231 -0.36857 -0.61744 -0.20190 --0.00816 -0.16194 --0.12948 --0.02136 --2.19271 -0.62510 -0.20030 --0.27621 --0.58116 --0.21792 --1.82295 --0.32166 --0.64550 --0.11580 --0.02438 --0.08057 -0.19538 -0.04119 -0.00323 -0.06530 --0.02547 --0.01404 -0.22336 --0.48191 --0.10715 --0.25685 --0.65069 --0.31428 --0.06947 -0.11924 -0.05467 -0.12105 --0.03980 --0.00295 --2.14413 -0.82345 -0.23083 --0.24925 --0.36678 --0.16709 -1.20410 --0.47756 --0.11104 -0.09587 -0.03722 -0.00309 --0.29879 --0.06463 --0.10236 --0.02276 --0.06012 --0.02985 -12.06876 --3.39995 -0.85590 --0.77481 --1.13392 --0.40511 --0.08005 --0.07162 --0.05978 --0.02407 --0.06031 --0.02307 --10.24105 -2.49356 --1.14052 -0.70453 -0.99988 -0.33862 -2.43469 --1.16557 --0.23708 -0.03482 --0.05280 --0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod deleted file mode 100644 index adfe772d10..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod +++ /dev/null @@ -1,33 +0,0 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 - -# one-body potential -onebody 1 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 - -# four-body linear SNAP potential -fourbody_snap_twojmax 0 - -# quadratic POD potential -quadratic_pod_potential 1 - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod deleted file mode 100644 index b87f585e66..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ /dev/null @@ -1,387 +0,0 @@ -# Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 - 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 - 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 - 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 - 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 - 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 - 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 - 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 - 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 -# Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 - 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 - 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 - 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 - 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 - 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 - 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 - 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 - 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 -# Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 - 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 - 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 - 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 - 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 - 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 - 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 - 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 - 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 -# Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07 - 29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06 - 30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06 - 31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07 - 32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07 - 33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07 - 34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06 - 35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06 - 36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07 - 37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07 - 38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07 - 39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06 - 40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06 - 41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07 - 42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06 - 43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07 - 44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06 - 45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07 - 46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07 - 47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06 - 48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06 - 49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06 - 50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06 - 51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07 - 52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06 - 53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06 - 54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06 - 55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07 - 56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07 - 57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06 - 58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07 - 59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07 - 60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07 - 61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06 - 62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06 - 63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06 - 64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07 - 65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07 - 66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06 - 67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06 - 68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06 - 69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06 - 70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07 - 71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07 - 72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06 - 73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06 - 74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07 - 75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07 - 76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07 - 77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06 - 78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06 - 79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06 - 80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07 - 81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07 - 82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07 - 83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06 - 84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06 - 85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06 - 86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06 - 87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06 - 88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06 - 89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06 - 90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07 - 91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07 - 92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07 - 93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06 - 94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06 - 95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06 - 96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07 - 97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07 - 98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06 - 99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06 - 100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07 - 101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06 - 102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07 - 103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06 - 104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07 - 105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06 - 106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06 - 107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07 - 108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06 - 109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07 - 110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06 - 111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07 - 112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07 - 113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07 - 114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06 - 115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07 - 116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07 - 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 - 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 - 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 - 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 - 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 - 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 - 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 - 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 - 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 - 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 - 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 -# Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791 - 129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515 - 130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05 - 131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05 - 132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05 - 133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05 - 134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518 - 135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366 - 136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712 - 137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05 - 138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05 - 139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988 - 140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05 - 141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05 - 142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112 - 143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938 - 144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05 - 145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05 - 146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05 - 147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204 - 148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05 - 149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421 - 150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05 - 151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834 - 152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05 - 153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331 - 154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222 - 155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464 - 156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461 - 157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05 - 158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05 - 159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868 - 160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709 - 161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05 - 162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876 - 163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05 - 164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05 - 165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05 - 166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563 - 167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933 - 168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 0.0001039537827 - 169 4 -46.42584101 -46.428287 0.0006114968909 0.001286554794 0.001277000392 3.606396056e-05 - 170 4 -46.42254993 -46.424584 0.000508517271 0.0007166928246 0.0008032957114 3.058246984e-05 - 171 4 -46.41053526 -46.413045 0.0006274344802 0.001077488731 0.001248322074 4.395073797e-05 - 172 4 -46.43440112 -46.436994 0.0006482191497 0.0009567631962 0.001331939188 0.0001491134491 - 173 4 -46.44377744 -46.443604 4.335911262e-05 0.0009956173287 0.001177046303 8.761456142e-05 - 174 4 -46.44028269 -46.439718 0.0001411716593 9.067044161e-07 0 2.475504855e-07 - 175 4 -46.43723548 -46.435527 0.0004271206705 0.001133620344 0.0009338393866 8.014312499e-05 - 176 4 -46.43396161 -46.434787 0.0002063465503 0.001150111339 0.00117329195 4.934565354e-05 - 177 4 -46.43612253 -46.434929 0.0002983823621 0.001267526966 0.001349491756 5.093502218e-05 - 178 4 -46.42638491 -46.426499 2.852244117e-05 0.001164859691 0.001248937949 4.347949244e-05 - 179 4 -46.43717201 -46.437025 3.675245971e-05 0.0007725496777 0.000938418883 6.831038049e-05 - 180 4 -46.4281895 -46.428937 0.0001868757356 0.001151243959 0.001286352984 4.994282406e-05 - 181 4 -46.44116364 -46.442516 0.0003380892793 0.0007032387465 0.00094855469 0.0001088604201 - 182 4 -46.42978258 -46.428736 0.0002616440103 0.001009629916 0.001424321593 0.0001089615662 - 183 4 -46.43305551 -46.433359 7.587361447e-05 0.001156682853 0.001276381604 4.128766832e-05 - 184 4 -46.44006475 -46.438799 0.0003164382753 0.0007752996065 0.0008186940821 3.548756745e-05 - 185 4 -46.44169053 -46.441993 7.561864672e-05 0.0008970969052 0.001887735151 0.0002223397932 - 186 4 -46.43727222 -46.439033 0.0004401954936 0.0007708721088 0.000821568013 4.107007018e-05 - 187 4 -46.43632517 -46.436967 0.0001604574289 0.001052390296 0.001482323514 0.0001388091482 - 188 4 -46.42718259 -46.427245 1.560352526e-05 0.001072419721 0.001293885621 7.709435507e-05 - 189 4 -46.43874841 -46.438046 0.0001756024201 0.001260671216 0.001627288542 0.0001002074435 - 190 4 -46.41877429 -46.420083 0.0003271768634 0.00142160315 0.002395244873 0.0003233098312 - 191 4 -46.44621445 -46.445247 0.0002418615665 0.0009904374428 0.001219330964 5.687306262e-05 - 192 4 -46.44511464 -46.446044 0.0002323410927 0.0008790838348 0.001305329077 0.0001107509197 - 193 4 -46.43564394 -46.434472 0.0002929851777 0.000890378693 0.0008323340675 4.743679034e-05 - 194 4 -46.44317175 -46.44458 0.0003520619573 0.0007034014662 0.0009744208536 5.172015881e-05 - 195 4 -46.44087095 -46.441776 0.0002262624122 0.00113922313 0.001339231869 8.765052415e-05 - 196 4 -46.43719326 -46.436389 0.0002010659177 0.001277508928 0.001786741168 0.0001303767454 - 197 4 -46.44563996 -46.446416 0.0001940097871 0.0007007387602 0.0006588778339 5.645487424e-05 - 198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832 - 199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05 - 200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887 - 201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05 - 202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029 - 203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143 - 204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174 - 205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819 - 206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193 - 207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05 - 208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499 - 209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05 - 210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05 - 211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619 - 212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05 - 213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718 - 214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192 - 215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05 - 216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05 - 217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 - 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 - 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 - 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 - 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 - 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 - 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 - 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 - 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 - 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 - 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 -# GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 - 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 - 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 - 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 - 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 - 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 - 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 - 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 - 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 - 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 - 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 - 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 - 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 - 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 - 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 - 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 - 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 - 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 - 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 - 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 - 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 - 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 -# GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 - 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 - 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 - 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 - 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 - 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 - 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 - 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 - 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 - 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 - 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 - 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 - 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 - 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 - 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 - 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 - 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 - 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 - 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 - 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 - 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 - 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 -# Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 - 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 - 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 -# Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 - 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 - 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 - 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 - 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 - 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 - 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 -# Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 - 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 - 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 - 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 - 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 - 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 - 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 - 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 - 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 - 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 - 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 - 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 - 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 - 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 - 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 - 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 - 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 - 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 - 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 - 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 - 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 - 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 - 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 - 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 - 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 - 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 - 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 - 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 - 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 - 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 -# Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 - 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 - 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 - 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 - 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 - 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 - 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 - 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 - 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 - 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 - 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 - 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 - 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 - 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 - 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 - 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 - 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 - 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 - 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 - 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 - 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 -# Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 - 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 - 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 - 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 - 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 - 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 - 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 - 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 - 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 - 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 - 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 - 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 - 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 - 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 - 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 - 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 - 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 - 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 - 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 - 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 - 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 - 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 - 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 - 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 - 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 - 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 - 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 - 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 - 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 - 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 - 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod deleted file mode 100644 index b375be15d6..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ /dev/null @@ -1,20 +0,0 @@ -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index 751bb0ffd8..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 6de2055d56..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 deleted file mode 100644 index 08b43e2262..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms - -Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 -Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 -Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 -Other | | 0.0001446 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 deleted file mode 100644 index d94755ed0e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms - -Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 -Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 -Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 -Other | | 0.0007341 | | | 0.17 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 4f97b05980..2f56ccd8da 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -62,11 +62,11 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff true4BodyDesc = 1; ns = nbesselpars*besseldegree + inversedegree; Njmax = 100; - nrbf2 = 6; - nrbf3 = 5; + nrbf2 = 8; + nrbf3 = 6; nrbf4 = 4; nabf3 = 5; - nabf4 = 4; + nabf4 = 3; nrbf23 = 0; nabf23 = 0; nrbf33 = 0; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 930843dc51..089b55d318 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -242,7 +242,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, auto keywd = words[0]; if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); + error->one(FLERR,"Improper POD data file.", utils::getsyserror()); // settings for fitting weights @@ -622,7 +622,8 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum); } - if (data.data_files.size() < 1) error->all(FLERR, "Cannot fit potential without data files"); + if (data.data_files.size() < 1) + error->all(FLERR, "Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file."); int n = data.num_config_sum; memory->create(data.lattice, 9*n, "fitpod:lattice"); From 4104e73bcdb36631b0162f88f09f0c66536bfbce Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 09:45:29 -0400 Subject: [PATCH 12/38] Delete InP training data --- examples/PACKAGES/pod/InP/XYZ/Bulk.xyz | 10 - examples/PACKAGES/pod/InP/XYZ/EOS.xyz | 2616 --- examples/PACKAGES/pod/InP/XYZ/Shear.xyz | 3460 ---- examples/PACKAGES/pod/InP/XYZ/Strain.xyz | 1630 -- examples/PACKAGES/pod/InP/XYZ/aIn.xyz | 11772 ----------- examples/PACKAGES/pod/InP/XYZ/aP.xyz | 4578 ----- examples/PACKAGES/pod/InP/XYZ/aa.xyz | 4360 ---- examples/PACKAGES/pod/InP/XYZ/iIn.xyz | 8979 -------- examples/PACKAGES/pod/InP/XYZ/iP.xyz | 21900 -------------------- examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz | 7986 -------- examples/PACKAGES/pod/InP/XYZ/s_aP.xyz | 4752 ----- examples/PACKAGES/pod/InP/XYZ/s_aa.xyz | 1188 -- examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz | 9648 --------- examples/PACKAGES/pod/InP/XYZ/s_iP.xyz | 22579 --------------------- examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz | 1105 - examples/PACKAGES/pod/InP/XYZ/s_vP.xyz | 5005 ----- examples/PACKAGES/pod/InP/XYZ/s_vv.xyz | 4160 ---- examples/PACKAGES/pod/InP/XYZ/vP.xyz | 2170 -- examples/PACKAGES/pod/InP/XYZ/vv.xyz | 4104 ---- 19 files changed, 122002 deletions(-) delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Bulk.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/EOS.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Shear.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Strain.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aa.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/iIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/iP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aa.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vv.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/vP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/vv.xyz diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz deleted file mode 100644 index 307a77ec5e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz +++ /dev/null @@ -1,10 +0,0 @@ -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz deleted file mode 100644 index e643085270..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz +++ /dev/null @@ -1,2616 +0,0 @@ -4 -Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" -In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 -In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 -P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 -P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 -4 -Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" -In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 -In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 -P 1.97283 1.13901 0.0 0.0 0.0 0.007548 -P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 -4 -Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" -In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 -In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 -P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 -P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 -4 -Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" -In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 -In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 -P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 -P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 -4 -Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" -In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 -In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 -P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 -P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 -4 -Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" -In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 -In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 -P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 -P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 -4 -Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" -In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 -In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 -P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 -P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 -4 -Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" -In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 -In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 -P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 -P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 -4 -Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" -In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 -In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 -P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 -P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 -4 -Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" -In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 -In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 -P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 -P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 -4 -Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" -In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 -In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 -P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 -P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 -4 -Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" -In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 -In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 -P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 -P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 -4 -Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" -In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 -In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 -P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 -P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 -4 -Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" -In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 -In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 -In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 -In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 -4 -Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" -In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 -In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 -P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 -P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 -4 -Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" -In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 -In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 -P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 -P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.5 0.0 2.5 0.0 -0.0 0.0 -In 0.0 2.5 2.5 0.0 -0.0 0.0 -In 2.5 2.5 0.0 0.0 0.0 0.0 -P 1.25 1.25 3.75 -0.0 0.0 -0.0 -P 3.75 1.25 1.25 -0.0 0.0 -0.0 -P 1.25 3.75 1.25 -0.0 0.0 -0.0 -P 3.75 3.75 3.75 -0.0 0.0 -0.0 -8 -Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.505 0.0 2.505 0.0 -0.0 0.0 -In 0.0 2.505 2.505 0.0 -0.0 0.0 -In 2.505 2.505 0.0 0.0 -0.0 0.0 -P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 -P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 -P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 -P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.5 0.0 2.5 -0.0 0.0 -0.0 -In 0.0 2.5 2.5 -0.0 -0.0 -0.0 -In 2.5 2.5 0.0 0.0 -0.0 0.0 -P 2.5 2.5 2.5 0.0 0.0 0.0 -P 2.5 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.5 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.5 0.0 0.0 0.0 -8 -Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.51 0.0 2.51 -0.0 0.0 0.0 -In 0.0 2.51 2.51 -0.0 0.0 0.0 -In 2.51 2.51 0.0 0.0 0.0 0.0 -P 1.255 1.255 3.765 -0.0 -0.0 -0.0 -P 3.765 1.255 1.255 -0.0 -0.0 -0.0 -P 1.255 3.765 1.255 -0.0 -0.0 -0.0 -P 3.765 3.765 3.765 -0.0 -0.0 -0.0 -8 -Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.515 0.0 2.515 -0.0 0.0 -0.0 -In 0.0 2.515 2.515 -0.0 -0.0 -0.0 -In 2.515 2.515 0.0 -0.0 0.0 -0.0 -P 1.2575 1.2575 3.7725 0.0 0.0 0.0 -P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 -P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 -P 3.7725 3.7725 3.7725 0.0 0.0 0.0 -8 -Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.52 0.0 2.52 0.0 -0.0 0.0 -In 0.0 2.52 2.52 -0.0 0.0 -0.0 -In 2.52 2.52 0.0 -0.0 -0.0 -0.0 -P 1.26 1.26 3.78 0.0 0.0 0.0 -P 3.78 1.26 1.26 0.0 0.0 0.0 -P 1.26 3.78 1.26 0.0 0.0 0.0 -P 3.78 3.78 3.78 0.0 0.0 0.0 -8 -Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.525 0.0 2.525 0.0 0.0 0.0 -In 0.0 2.525 2.525 0.0 -0.0 -0.0 -In 2.525 2.525 0.0 0.0 -0.0 -0.0 -P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 -P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 -P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 -P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 -8 -Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.53 0.0 2.53 0.0 -0.0 -0.0 -In 0.0 2.53 2.53 0.0 0.0 -0.0 -In 2.53 2.53 0.0 -0.0 0.0 0.0 -P 1.265 1.265 3.795 0.0 0.0 0.0 -P 3.795 1.265 1.265 -0.0 0.0 0.0 -P 1.265 3.795 1.265 -0.0 0.0 0.0 -P 3.795 3.795 3.795 0.0 0.0 0.0 -8 -Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.535 0.0 2.535 -0.0 0.0 0.0 -In 0.0 2.535 2.535 -0.0 0.0 -0.0 -In 2.535 2.535 0.0 0.0 -0.0 -0.0 -P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 -P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 -P 1.2675 3.8025 1.2675 0.0 0.0 0.0 -P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 -8 -Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.54 0.0 2.54 0.0 -0.0 0.0 -In 0.0 2.54 2.54 0.0 0.0 -0.0 -In 2.54 2.54 0.0 0.0 -0.0 -0.0 -P 1.27 1.27 3.81 -0.0 0.0 -0.0 -P 3.81 1.27 1.27 0.0 0.0 0.0 -P 1.27 3.81 1.27 0.0 0.0 0.0 -P 3.81 3.81 3.81 -0.0 0.0 0.0 -8 -Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.545 0.0 2.545 0.0 -0.0 0.0 -In 0.0 2.545 2.545 -0.0 0.0 0.0 -In 2.545 2.545 0.0 -0.0 -0.0 -0.0 -P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 -P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 -P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 -P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.55 0.0 2.55 0.0 0.0 0.0 -In 0.0 2.55 2.55 -0.0 0.0 0.0 -In 2.55 2.55 0.0 0.0 -0.0 0.0 -P 1.275 1.275 3.825 -0.0 -0.0 -0.0 -P 3.825 1.275 1.275 -0.0 -0.0 -0.0 -P 1.275 3.825 1.275 -0.0 -0.0 -0.0 -P 3.825 3.825 3.825 -0.0 -0.0 -0.0 -8 -Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.555 0.0 2.555 -0.0 -0.0 -0.0 -In 0.0 2.555 2.555 0.0 -0.0 -0.0 -In 2.555 2.555 0.0 0.0 -0.0 0.0 -P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 -P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 -P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 -P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.55 0.0 2.55 0.0 -0.0 -0.0 -In 0.0 2.55 2.55 -0.0 -0.0 -0.0 -In 2.55 2.55 0.0 -0.0 0.0 0.0 -P 2.55 2.55 2.55 -0.0 0.0 -0.0 -P 2.55 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.55 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 2.55 -0.0 0.0 -0.0 -8 -Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56 0.0 2.56 0.0 0.0 0.0 -In 0.0 2.56 2.56 -0.0 -0.0 0.0 -In 2.56 2.56 0.0 0.0 0.0 0.0 -P 1.28 1.28 3.84 -0.0 -0.0 -0.0 -P 3.84 1.28 1.28 -0.0 -0.0 -0.0 -P 1.28 3.84 1.28 -0.0 -0.0 -0.0 -P 3.84 3.84 3.84 -0.0 -0.0 -0.0 -8 -Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.565 0.0 2.565 -0.0 0.0 -0.0 -In 0.0 2.565 2.565 -0.0 0.0 -0.0 -In 2.565 2.565 0.0 -0.0 -0.0 -0.0 -P 1.2825 1.2825 3.8475 0.0 0.0 0.0 -P 3.8475 1.2825 1.2825 0.0 0.0 0.0 -P 1.2825 3.8475 1.2825 0.0 0.0 0.0 -P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 -8 -Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.57 0.0 2.57 -0.0 -0.0 -0.0 -In 0.0 2.57 2.57 -0.0 0.0 -0.0 -In 2.57 2.57 0.0 -0.0 0.0 -0.0 -P 1.285 1.285 3.855 0.0 -0.0 0.0 -P 3.855 1.285 1.285 0.0 -0.0 0.0 -P 1.285 3.855 1.285 0.0 -0.0 0.0 -P 3.855 3.855 3.855 0.0 -0.0 0.0 -8 -Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.575 0.0 2.575 0.0 -0.0 -0.0 -In 0.0 2.575 2.575 0.0 -0.0 -0.0 -In 2.575 2.575 0.0 0.0 -0.0 -0.0 -P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 -P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 -P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 -P 3.8625 3.8625 3.8625 0.0 0.0 0.0 -8 -Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.58 0.0 2.58 0.0 -0.0 0.0 -In 0.0 2.58 2.58 -0.0 0.0 0.0 -In 2.58 2.58 0.0 0.0 -0.0 0.0 -P 1.29 1.29 3.87 -0.0 0.0 -0.0 -P 3.87 1.29 1.29 -0.0 0.0 -0.0 -P 1.29 3.87 1.29 -0.0 0.0 -0.0 -P 3.87 3.87 3.87 -0.0 0.0 -0.0 -8 -Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.585 0.0 2.585 -0.0 0.0 0.0 -In 0.0 2.585 2.585 0.0 0.0 0.0 -In 2.585 2.585 0.0 -0.0 0.0 0.0 -P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 -P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 -P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 -P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 -8 -Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.59 0.0 2.59 -0.0 0.0 0.0 -In 0.0 2.59 2.59 -0.0 0.0 0.0 -In 2.59 2.59 0.0 0.0 0.0 0.0 -P 1.295 1.295 3.885 -0.0 -0.0 -0.0 -P 3.885 1.295 1.295 -0.0 -0.0 -0.0 -P 1.295 3.885 1.295 -0.0 -0.0 -0.0 -P 3.885 3.885 3.885 -0.0 -0.0 -0.0 -8 -Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.595 0.0 2.595 -0.0 -0.0 -0.0 -In 0.0 2.595 2.595 -0.0 0.0 0.0 -In 2.595 2.595 0.0 0.0 -0.0 0.0 -P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 -P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 -P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 -P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.6 0.0 2.6 0.0 0.0 0.0 -In 0.0 2.6 2.6 0.0 0.0 0.0 -In 2.6 2.6 0.0 0.0 0.0 0.0 -P 1.3 1.3 3.9 -0.0 -0.0 -0.0 -P 3.9 1.3 1.3 -0.0 -0.0 -0.0 -P 1.3 3.9 1.3 -0.0 -0.0 -0.0 -P 3.9 3.9 3.9 -0.0 -0.0 -0.0 -8 -Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.605 0.0 2.605 0.0 0.0 0.0 -In 0.0 2.605 2.605 0.0 0.0 0.0 -In 2.605 2.605 0.0 0.0 -0.0 0.0 -P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 -P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 -P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 -P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6 0.0 2.6 -0.0 -0.0 0.0 -In 0.0 2.6 2.6 -0.0 -0.0 -0.0 -In 2.6 2.6 0.0 -0.0 0.0 0.0 -P 2.6 2.6 2.6 0.0 -0.0 -0.0 -P 2.6 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.6 0.0 0.0 0.0 -0.0 -P 0.0 0.0 2.6 0.0 -0.0 -0.0 -8 -Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.61 0.0 2.61 0.0 -0.0 -0.0 -In 0.0 2.61 2.61 0.0 0.0 0.0 -In 2.61 2.61 0.0 0.0 0.0 -0.0 -P 1.305 1.305 3.915 -0.0 0.0 -0.0 -P 3.915 1.305 1.305 -0.0 0.0 -0.0 -P 1.305 3.915 1.305 -0.0 0.0 -0.0 -P 3.915 3.915 3.915 -0.0 -0.0 0.0 -8 -Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.615 0.0 2.615 0.0 0.0 -0.0 -In 0.0 2.615 2.615 -0.0 -0.0 0.0 -In 2.615 2.615 0.0 -0.0 -0.0 -0.0 -P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 -P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 -P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 -P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 -8 -Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62 0.0 2.62 0.0 -0.0 -0.0 -In 0.0 2.62 2.62 0.0 0.0 -0.0 -In 2.62 2.62 0.0 -0.0 0.0 -0.0 -P 1.31 1.31 3.93 0.0 -0.0 0.0 -P 3.93 1.31 1.31 0.0 -0.0 0.0 -P 1.31 3.93 1.31 0.0 -0.0 0.0 -P 3.93 3.93 3.93 0.0 -0.0 0.0 -8 -Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.625 0.0 2.625 -0.0 -0.0 -0.0 -In 0.0 2.625 2.625 0.0 0.0 -0.0 -In 2.625 2.625 0.0 -0.0 0.0 0.0 -P 1.3125 1.3125 3.9375 0.0 0.0 0.0 -P 3.9375 1.3125 1.3125 0.0 0.0 0.0 -P 1.3125 3.9375 1.3125 0.0 0.0 0.0 -P 3.9375 3.9375 3.9375 0.0 0.0 0.0 -8 -Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.63 0.0 2.63 0.0 0.0 0.0 -In 0.0 2.63 2.63 -0.0 0.0 0.0 -In 2.63 2.63 0.0 -0.0 0.0 0.0 -P 1.315 1.315 3.945 0.0 -0.0 -0.0 -P 3.945 1.315 1.315 0.0 -0.0 -0.0 -P 1.315 3.945 1.315 0.0 -0.0 -0.0 -P 3.945 3.945 3.945 0.0 -0.0 -0.0 -8 -Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.635 0.0 2.635 0.0 -0.0 0.0 -In 0.0 2.635 2.635 -0.0 -0.0 -0.0 -In 2.635 2.635 0.0 -0.0 0.0 0.0 -P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 -P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 -P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 -P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 -8 -Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.64 0.0 2.64 -0.0 -0.0 0.0 -In 0.0 2.64 2.64 0.0 0.0 0.0 -In 2.64 2.64 0.0 -0.0 0.0 0.0 -P 1.32 1.32 3.96 0.0 -0.0 -0.0 -P 3.96 1.32 1.32 0.0 -0.0 -0.0 -P 1.32 3.96 1.32 -0.0 -0.0 -0.0 -P 3.96 3.96 3.96 0.0 -0.0 -0.0 -8 -Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.645 0.0 2.645 0.0 0.0 0.0 -In 0.0 2.645 2.645 0.0 -0.0 -0.0 -In 2.645 2.645 0.0 -0.0 -0.0 -0.0 -P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 -P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 -P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 -P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 -0.0 0.0 -In 2.65 2.65 0.0 -0.0 0.0 -0.0 -P 1.325 1.325 3.975 0.0 -0.0 0.0 -P 3.975 1.325 1.325 0.0 -0.0 -0.0 -P 1.325 3.975 1.325 0.0 -0.0 -0.0 -P 3.975 3.975 3.975 -0.0 -0.0 -0.0 -8 -Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.655 0.0 2.655 0.0 -0.0 -0.0 -In 0.0 2.655 2.655 0.0 -0.0 0.0 -In 2.655 2.655 0.0 0.0 -0.0 0.0 -P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 -P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 -P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 -P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 -0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 0.0 -0.0 -In 2.65 2.65 0.0 0.0 0.0 0.0 -P 2.65 2.65 2.65 0.0 -0.0 0.0 -P 2.65 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.65 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.65 0.0 -0.0 0.0 -8 -Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.66 0.0 2.66 0.0 0.0 0.0 -In 0.0 2.66 2.66 -0.0 0.0 0.0 -In 2.66 2.66 0.0 0.0 -0.0 -0.0 -P 1.33 1.33 3.99 -0.0 0.0 -0.0 -P 3.99 1.33 1.33 -0.0 -0.0 0.0 -P 1.33 3.99 1.33 -0.0 0.0 -0.0 -P 3.99 3.99 3.99 0.0 0.0 0.0 -8 -Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.665 0.0 2.665 0.0 -0.0 0.0 -In 0.0 2.665 2.665 0.0 -0.0 -0.0 -In 2.665 2.665 0.0 -0.0 0.0 0.0 -P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 -P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 -P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 -P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 -8 -Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.67 0.0 2.67 -0.0 -0.0 0.0 -In 0.0 2.67 2.67 -0.0 0.0 -0.0 -In 2.67 2.67 0.0 -0.0 0.0 0.0 -P 1.335 1.335 4.005 0.0 -0.0 -0.0 -P 4.005 1.335 1.335 0.0 -0.0 -0.0 -P 1.335 4.005 1.335 0.0 -0.0 -0.0 -P 4.005 4.005 4.005 0.0 -0.0 -0.0 -8 -Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.675 0.0 2.675 0.0 -0.0 0.0 -In 0.0 2.675 2.675 0.0 -0.0 0.0 -In 2.675 2.675 0.0 0.0 0.0 -0.0 -P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 -P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 -P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 -P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 -8 -Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.68 0.0 2.68 -0.0 0.0 -0.0 -In 0.0 2.68 2.68 0.0 0.0 -0.0 -In 2.68 2.68 0.0 -0.0 -0.0 -0.0 -P 1.34 1.34 4.02 0.0 0.0 0.0 -P 4.02 1.34 1.34 0.0 0.0 0.0 -P 1.34 4.02 1.34 0.0 0.0 0.0 -P 4.02 4.02 4.02 -0.0 0.0 0.0 -8 -Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.685 0.0 2.685 0.0 -0.0 0.0 -In 0.0 2.685 2.685 -0.0 0.0 0.0 -In 2.685 2.685 0.0 -0.0 0.0 0.0 -P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 -P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 -P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 -P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 -8 -Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.69 0.0 2.69 -0.0 0.0 -0.0 -In 0.0 2.69 2.69 0.0 0.0 -0.0 -In 2.69 2.69 0.0 0.0 -0.0 0.0 -P 1.345 1.345 4.035 -0.0 -0.0 -0.0 -P 4.035 1.345 1.345 -0.0 -0.0 -0.0 -P 1.345 4.035 1.345 -0.0 0.0 -0.0 -P 4.035 4.035 4.035 0.0 0.0 -0.0 -8 -Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.695 0.0 2.695 -0.0 -0.0 -0.0 -In 0.0 2.695 2.695 0.0 0.0 -0.0 -In 2.695 2.695 0.0 -0.0 0.0 0.0 -P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 -P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 -P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 -P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.7 0.0 2.7 0.0 -0.0 0.0 -In 0.0 2.7 2.7 0.0 0.0 0.0 -In 2.7 2.7 0.0 -0.0 -0.0 -0.0 -P 1.35 1.35 4.05 -0.0 0.0 -0.0 -P 4.05 1.35 1.35 -0.0 0.0 -0.0 -P 1.35 4.05 1.35 -0.0 -0.0 -0.0 -P 4.05 4.05 4.05 -0.0 -0.0 -0.0 -8 -Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.705 0.0 2.705 -0.0 0.0 -0.0 -In 0.0 2.705 2.705 -0.0 -0.0 -0.0 -In 2.705 2.705 0.0 0.0 -0.0 -0.0 -P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 -P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 -P 1.3525 4.0575 1.3525 0.0 0.0 0.0 -P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.7 0.0 2.7 0.0 0.0 -0.0 -In 0.0 2.7 2.7 0.0 -0.0 -0.0 -In 2.7 2.7 0.0 0.0 -0.0 0.0 -P 2.7 2.7 2.7 0.0 -0.0 0.0 -P 2.7 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 2.7 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.7 0.0 -0.0 0.0 -8 -Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71 0.0 2.71 0.0 0.0 0.0 -In 0.0 2.71 2.71 -0.0 -0.0 -0.0 -In 2.71 2.71 0.0 -0.0 -0.0 0.0 -P 1.355 1.355 4.065 -0.0 0.0 0.0 -P 4.065 1.355 1.355 -0.0 0.0 -0.0 -P 1.355 4.065 1.355 -0.0 0.0 0.0 -P 4.065 4.065 4.065 0.0 0.0 0.0 -8 -Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.715 0.0 2.715 0.0 0.0 -0.0 -In 0.0 2.715 2.715 0.0 0.0 0.0 -In 2.715 2.715 0.0 -0.0 0.0 0.0 -P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 -P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 -P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 -P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 -8 -Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.72 0.0 2.72 -0.0 0.0 -0.0 -In 0.0 2.72 2.72 0.0 -0.0 0.0 -In 2.72 2.72 0.0 0.0 0.0 0.0 -P 1.36 1.36 4.08 -0.0 -0.0 0.0 -P 4.08 1.36 1.36 0.0 -0.0 -0.0 -P 1.36 4.08 1.36 0.0 -0.0 0.0 -P 4.08 4.08 4.08 0.0 -0.0 0.0 -8 -Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.725 0.0 2.725 -0.0 0.0 0.0 -In 0.0 2.725 2.725 -0.0 -0.0 0.0 -In 2.725 2.725 0.0 0.0 -0.0 0.0 -P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 -P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 -P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 -P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 -8 -Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73 0.0 2.73 0.0 -0.0 0.0 -In 0.0 2.73 2.73 0.0 -0.0 0.0 -In 2.73 2.73 0.0 0.0 0.0 0.0 -P 1.365 1.365 4.095 -0.0 0.0 -0.0 -P 4.095 1.365 1.365 -0.0 0.0 -0.0 -P 1.365 4.095 1.365 -0.0 -0.0 -0.0 -P 4.095 4.095 4.095 -0.0 -0.0 -0.0 -8 -Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.735 0.0 2.735 -0.0 -0.0 0.0 -In 0.0 2.735 2.735 -0.0 0.0 -0.0 -In 2.735 2.735 0.0 -0.0 -0.0 -0.0 -P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 -P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 -P 1.3675 4.1025 1.3675 0.0 0.0 0.0 -P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 -8 -Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.74 0.0 2.74 -0.0 -0.0 0.0 -In 0.0 2.74 2.74 0.0 -0.0 0.0 -In 2.74 2.74 0.0 0.0 0.0 0.0 -P 1.37 1.37 4.11 -0.0 0.0 -0.0 -P 4.11 1.37 1.37 -0.0 0.0 -0.0 -P 1.37 4.11 1.37 -0.0 0.0 -0.0 -P 4.11 4.11 4.11 -0.0 0.0 -0.0 -8 -Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.745 0.0 2.745 0.0 -0.0 -0.0 -In 0.0 2.745 2.745 0.0 -0.0 -0.0 -In 2.745 2.745 0.0 -0.0 0.0 0.0 -P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 -P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 -P 1.3725 4.1175 1.3725 0.0 0.0 0.0 -P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 0.0 0.0 -0.0 -In 0.0 2.75 2.75 -0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 -0.0 -0.0 -P 1.375 1.375 4.125 -0.0 0.0 0.0 -P 4.125 1.375 1.375 0.0 0.0 0.0 -P 1.375 4.125 1.375 0.0 -0.0 0.0 -P 4.125 4.125 4.125 0.0 -0.0 0.0 -8 -Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.755 0.0 2.755 0.0 -0.0 0.0 -In 0.0 2.755 2.755 0.0 0.0 0.0 -In 2.755 2.755 0.0 -0.0 0.0 0.0 -P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 -P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 -P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 -P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 -0.0 0.0 -0.0 -In 0.0 2.75 2.75 0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 0.0 0.0 -P 2.75 2.75 2.75 -0.0 -0.0 0.0 -P 2.75 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.75 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.75 0.0 0.0 0.0 -8 -Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.76 0.0 2.76 0.0 -0.0 -0.0 -In 0.0 2.76 2.76 0.0 0.0 0.0 -In 2.76 2.76 0.0 -0.0 0.0 -0.0 -P 1.38 1.38 4.14 -0.0 -0.0 0.0 -P 4.14 1.38 1.38 -0.0 -0.0 0.0 -P 1.38 4.14 1.38 0.0 -0.0 0.0 -P 4.14 4.14 4.14 0.0 -0.0 -0.0 -8 -Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.765 0.0 2.765 0.0 -0.0 -0.0 -In 0.0 2.765 2.765 0.0 -0.0 0.0 -In 2.765 2.765 0.0 0.0 -0.0 0.0 -P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 -P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 -P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 -P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 -8 -Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.77 0.0 2.77 -0.0 0.0 0.0 -In 0.0 2.77 2.77 -0.0 0.0 -0.0 -In 2.77 2.77 0.0 0.0 -0.0 -0.0 -P 1.385 1.385 4.155 0.0 -0.0 0.0 -P 4.155 1.385 1.385 0.0 -0.0 0.0 -P 1.385 4.155 1.385 0.0 -0.0 0.0 -P 4.155 4.155 4.155 0.0 -0.0 0.0 -8 -Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.775 0.0 2.775 0.0 0.0 0.0 -In 0.0 2.775 2.775 -0.0 0.0 -0.0 -In 2.775 2.775 0.0 -0.0 -0.0 -0.0 -P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 -P 4.1625 1.3875 1.3875 0.0 0.0 0.0 -P 1.3875 4.1625 1.3875 0.0 0.0 0.0 -P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 -8 -Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.78 0.0 2.78 0.0 -0.0 0.0 -In 0.0 2.78 2.78 0.0 -0.0 0.0 -In 2.78 2.78 0.0 0.0 0.0 0.0 -P 1.39 1.39 4.17 -0.0 -0.0 -0.0 -P 4.17 1.39 1.39 -0.0 -0.0 -0.0 -P 1.39 4.17 1.39 -0.0 0.0 -0.0 -P 4.17 4.17 4.17 -0.0 0.0 -0.0 -8 -Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.785 0.0 2.785 0.0 0.0 0.0 -In 0.0 2.785 2.785 -0.0 0.0 0.0 -In 2.785 2.785 0.0 -0.0 0.0 -0.0 -P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 -P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 -P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 -P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 -8 -Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.79 0.0 2.79 0.0 -0.0 -0.0 -In 0.0 2.79 2.79 -0.0 0.0 -0.0 -In 2.79 2.79 0.0 -0.0 -0.0 0.0 -P 1.395 1.395 4.185 0.0 0.0 -0.0 -P 4.185 1.395 1.395 0.0 0.0 0.0 -P 1.395 4.185 1.395 0.0 0.0 0.0 -P 4.185 4.185 4.185 0.0 0.0 0.0 -8 -Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.795 0.0 2.795 0.0 -0.0 -0.0 -In 0.0 2.795 2.795 -0.0 0.0 -0.0 -In 2.795 2.795 0.0 0.0 -0.0 -0.0 -P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 -P 4.1925 1.3975 1.3975 0.0 0.0 0.0 -P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 -P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.8 0.0 2.8 0.0 0.0 -0.0 -In 0.0 2.8 2.8 -0.0 -0.0 0.0 -In 2.8 2.8 0.0 0.0 -0.0 -0.0 -P 1.4 1.4 4.2 -0.0 0.0 0.0 -P 4.2 1.4 1.4 -0.0 0.0 0.0 -P 1.4 4.2 1.4 -0.0 0.0 0.0 -P 4.2 4.2 4.2 -0.0 0.0 0.0 -8 -Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.805 0.0 2.805 0.0 -0.0 0.0 -In 0.0 2.805 2.805 0.0 -0.0 0.0 -In 2.805 2.805 0.0 0.0 -0.0 -0.0 -P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 -P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 -P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 -P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.8 0.0 2.8 -0.0 0.0 0.0 -In 0.0 2.8 2.8 -0.0 0.0 -0.0 -In 2.8 2.8 0.0 0.0 -0.0 0.0 -P 2.8 2.8 2.8 -0.0 -0.0 -0.0 -P 2.8 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.8 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.8 0.0 -0.0 -0.0 -8 -Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.81 0.0 2.81 0.0 -0.0 0.0 -In 0.0 2.81 2.81 0.0 0.0 0.0 -In 2.81 2.81 0.0 0.0 0.0 0.0 -P 1.405 1.405 4.215 -0.0 0.0 -0.0 -P 4.215 1.405 1.405 -0.0 -0.0 -0.0 -P 1.405 4.215 1.405 -0.0 -0.0 -0.0 -P 4.215 4.215 4.215 -0.0 -0.0 -0.0 -8 -Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.815 0.0 2.815 0.0 0.0 0.0 -In 0.0 2.815 2.815 0.0 -0.0 0.0 -In 2.815 2.815 0.0 0.0 -0.0 0.0 -P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 -P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 -P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 -P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 -8 -Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.82 0.0 2.82 0.0 0.0 0.0 -In 0.0 2.82 2.82 0.0 -0.0 -0.0 -In 2.82 2.82 0.0 0.0 0.0 -0.0 -P 1.41 1.41 4.23 -0.0 -0.0 -0.0 -P 4.23 1.41 1.41 -0.0 0.0 0.0 -P 1.41 4.23 1.41 -0.0 0.0 0.0 -P 4.23 4.23 4.23 -0.0 0.0 0.0 -8 -Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.825 0.0 2.825 -0.0 0.0 -0.0 -In 0.0 2.825 2.825 -0.0 -0.0 -0.0 -In 2.825 2.825 0.0 -0.0 -0.0 -0.0 -P 1.4125 1.4125 4.2375 0.0 0.0 0.0 -P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 -P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 -P 4.2375 4.2375 4.2375 0.0 0.0 0.0 -8 -Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83 0.0 2.83 0.0 -0.0 -0.0 -In 0.0 2.83 2.83 0.0 -0.0 0.0 -In 2.83 2.83 0.0 0.0 -0.0 0.0 -P 1.415 1.415 4.245 -0.0 0.0 -0.0 -P 4.245 1.415 1.415 -0.0 0.0 -0.0 -P 1.415 4.245 1.415 -0.0 0.0 -0.0 -P 4.245 4.245 4.245 -0.0 0.0 -0.0 -8 -Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.835 0.0 2.835 0.0 -0.0 0.0 -In 0.0 2.835 2.835 0.0 -0.0 0.0 -In 2.835 2.835 0.0 0.0 0.0 0.0 -P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 -P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 -P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 -P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 -8 -Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84 0.0 2.84 0.0 -0.0 0.0 -In 0.0 2.84 2.84 0.0 -0.0 0.0 -In 2.84 2.84 0.0 0.0 0.0 0.0 -P 1.42 1.42 4.26 -0.0 0.0 -0.0 -P 4.26 1.42 1.42 -0.0 0.0 -0.0 -P 1.42 4.26 1.42 -0.0 -0.0 -0.0 -P 4.26 4.26 4.26 -0.0 -0.0 -0.0 -8 -Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.845 0.0 2.845 -0.0 0.0 -0.0 -In 0.0 2.845 2.845 -0.0 0.0 -0.0 -In 2.845 2.845 0.0 -0.0 -0.0 -0.0 -P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 -P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 -P 1.4225 4.2675 1.4225 0.0 0.0 0.0 -P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.85 0.0 2.85 -0.0 -0.0 -0.0 -In 0.0 2.85 2.85 -0.0 -0.0 -0.0 -In 2.85 2.85 0.0 -0.0 0.0 -0.0 -P 1.425 1.425 4.275 0.0 -0.0 0.0 -P 4.275 1.425 1.425 0.0 -0.0 0.0 -P 1.425 4.275 1.425 0.0 -0.0 0.0 -P 4.275 4.275 4.275 0.0 0.0 0.0 -8 -Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.855 0.0 2.855 0.0 0.0 0.0 -In 0.0 2.855 2.855 0.0 0.0 -0.0 -In 2.855 2.855 0.0 -0.0 -0.0 0.0 -P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 -P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 -P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 -P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.85 0.0 2.85 0.0 -0.0 0.0 -In 0.0 2.85 2.85 -0.0 0.0 -0.0 -In 2.85 2.85 0.0 -0.0 -0.0 -0.0 -P 2.85 2.85 2.85 -0.0 0.0 0.0 -P 2.85 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.85 0.0 -0.0 0.0 0.0 -P 0.0 0.0 2.85 -0.0 0.0 0.0 -8 -Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.86 0.0 2.86 0.0 -0.0 0.0 -In 0.0 2.86 2.86 0.0 -0.0 0.0 -In 2.86 2.86 0.0 0.0 0.0 0.0 -P 1.43 1.43 4.29 -0.0 -0.0 -0.0 -P 4.29 1.43 1.43 -0.0 -0.0 -0.0 -P 1.43 4.29 1.43 -0.0 0.0 -0.0 -P 4.29 4.29 4.29 -0.0 -0.0 -0.0 -8 -Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.865 0.0 2.865 -0.0 0.0 -0.0 -In 0.0 2.865 2.865 -0.0 0.0 0.0 -In 2.865 2.865 0.0 0.0 -0.0 0.0 -P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 -P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 -P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 -P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 -8 -Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.87 0.0 2.87 -0.0 -0.0 0.0 -In 0.0 2.87 2.87 0.0 -0.0 0.0 -In 2.87 2.87 0.0 -0.0 0.0 -0.0 -P 1.435 1.435 4.305 0.0 0.0 0.0 -P 4.305 1.435 1.435 0.0 -0.0 0.0 -P 1.435 4.305 1.435 0.0 0.0 0.0 -P 4.305 4.305 4.305 0.0 -0.0 0.0 -8 -Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.875 0.0 2.875 0.0 0.0 0.0 -In 0.0 2.875 2.875 0.0 -0.0 0.0 -In 2.875 2.875 0.0 -0.0 -0.0 -0.0 -P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 -P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 -P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 -P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 -8 -Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.88 0.0 2.88 0.0 -0.0 -0.0 -In 0.0 2.88 2.88 -0.0 0.0 0.0 -In 2.88 2.88 0.0 -0.0 -0.0 0.0 -P 1.44 1.44 4.32 0.0 0.0 0.0 -P 4.32 1.44 1.44 0.0 0.0 0.0 -P 1.44 4.32 1.44 -0.0 0.0 0.0 -P 4.32 4.32 4.32 0.0 0.0 -0.0 -8 -Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.885 0.0 2.885 -0.0 -0.0 -0.0 -In 0.0 2.885 2.885 0.0 -0.0 0.0 -In 2.885 2.885 0.0 -0.0 0.0 -0.0 -P 1.4425 1.4425 4.3275 0.0 0.0 0.0 -P 4.3275 1.4425 1.4425 0.0 0.0 0.0 -P 1.4425 4.3275 1.4425 0.0 0.0 0.0 -P 4.3275 4.3275 4.3275 0.0 0.0 0.0 -8 -Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.89 0.0 2.89 0.0 -0.0 0.0 -In 0.0 2.89 2.89 -0.0 -0.0 0.0 -In 2.89 2.89 0.0 -0.0 0.0 0.0 -P 1.445 1.445 4.335 0.0 0.0 -0.0 -P 4.335 1.445 1.445 -0.0 -0.0 -0.0 -P 1.445 4.335 1.445 -0.0 0.0 -0.0 -P 4.335 4.335 4.335 -0.0 0.0 -0.0 -8 -Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.895 0.0 2.895 -0.0 0.0 0.0 -In 0.0 2.895 2.895 0.0 -0.0 0.0 -In 2.895 2.895 0.0 0.0 0.0 -0.0 -P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 -P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 -P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 -P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9 0.0 2.9 0.0 0.0 0.0 -In 0.0 2.9 2.9 0.0 -0.0 0.0 -In 2.9 2.9 0.0 0.0 -0.0 0.0 -P 1.45 1.45 4.35 -0.0 0.0 -0.0 -P 4.35 1.45 1.45 -0.0 0.0 -0.0 -P 1.45 4.35 1.45 -0.0 -0.0 -0.0 -P 4.35 4.35 4.35 -0.0 -0.0 -0.0 -8 -Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.905 0.0 2.905 -0.0 0.0 -0.0 -In 0.0 2.905 2.905 0.0 0.0 -0.0 -In 2.905 2.905 0.0 -0.0 -0.0 -0.0 -P 1.4525 1.4525 4.3575 0.0 0.0 0.0 -P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 -P 1.4525 4.3575 1.4525 0.0 0.0 0.0 -P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.9 0.0 2.9 -0.0 0.0 0.0 -In 0.0 2.9 2.9 -0.0 -0.0 -0.0 -In 2.9 2.9 0.0 0.0 0.0 0.0 -P 2.9 2.9 2.9 -0.0 -0.0 -0.0 -P 2.9 0.0 0.0 -0.0 0.0 -0.0 -P 0.0 2.9 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.9 -0.0 0.0 -0.0 -8 -Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.91 0.0 2.91 -0.0 0.0 0.0 -In 0.0 2.91 2.91 -0.0 0.0 -0.0 -In 2.91 2.91 0.0 0.0 -0.0 0.0 -P 1.455 1.455 4.365 0.0 -0.0 -0.0 -P 4.365 1.455 1.455 0.0 -0.0 -0.0 -P 1.455 4.365 1.455 0.0 -0.0 -0.0 -P 4.365 4.365 4.365 0.0 -0.0 -0.0 -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 -8 -Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92 0.0 2.92 0.0 -0.0 0.0 -In 0.0 2.92 2.92 -0.0 -0.0 -0.0 -In 2.92 2.92 0.0 -0.0 0.0 -0.0 -P 1.46 1.46 4.38 0.0 -0.0 0.0 -P 4.38 1.46 1.46 0.0 -0.0 -0.0 -P 1.46 4.38 1.46 0.0 -0.0 -0.0 -P 4.38 4.38 4.38 0.0 0.0 0.0 -8 -Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.925 0.0 2.925 -0.0 -0.0 -0.0 -In 0.0 2.925 2.925 -0.0 -0.0 -0.0 -In 2.925 2.925 0.0 -0.0 0.0 -0.0 -P 1.4625 1.4625 4.3875 0.0 0.0 0.0 -P 4.3875 1.4625 1.4625 0.0 0.0 0.0 -P 1.4625 4.3875 1.4625 0.0 0.0 0.0 -P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 -8 -Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93 0.0 2.93 0.0 -0.0 -0.0 -In 0.0 2.93 2.93 0.0 -0.0 0.0 -In 2.93 2.93 0.0 0.0 -0.0 0.0 -P 1.465 1.465 4.395 0.0 0.0 0.0 -P 4.395 1.465 1.465 -0.0 -0.0 -0.0 -P 1.465 4.395 1.465 -0.0 0.0 -0.0 -P 4.395 4.395 4.395 -0.0 0.0 -0.0 -8 -Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.935 0.0 2.935 -0.0 0.0 -0.0 -In 0.0 2.935 2.935 -0.0 0.0 -0.0 -In 2.935 2.935 0.0 0.0 -0.0 -0.0 -P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 -P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 -P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 -P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 -8 -Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.94 0.0 2.94 0.0 0.0 -0.0 -In 0.0 2.94 2.94 0.0 0.0 0.0 -In 2.94 2.94 0.0 0.0 0.0 0.0 -P 1.47 1.47 4.41 -0.0 -0.0 0.0 -P 4.41 1.47 1.47 -0.0 -0.0 -0.0 -P 1.47 4.41 1.47 -0.0 0.0 -0.0 -P 4.41 4.41 4.41 0.0 0.0 0.0 -8 -Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.945 0.0 2.945 -0.0 -0.0 -0.0 -In 0.0 2.945 2.945 0.0 -0.0 0.0 -In 2.945 2.945 0.0 0.0 0.0 0.0 -P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 -P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 -P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 -P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 -0.0 -In 0.0 2.95 2.95 0.0 -0.0 0.0 -In 2.95 2.95 0.0 0.0 -0.0 0.0 -P 1.475 1.475 4.425 -0.0 0.0 -0.0 -P 4.425 1.475 1.475 -0.0 0.0 -0.0 -P 1.475 4.425 1.475 -0.0 0.0 -0.0 -P 4.425 4.425 4.425 -0.0 0.0 -0.0 -8 -Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.955 0.0 2.955 -0.0 0.0 -0.0 -In 0.0 2.955 2.955 -0.0 0.0 -0.0 -In 2.955 2.955 0.0 -0.0 0.0 -0.0 -P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 -P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 -P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 -P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 0.0 -In 0.0 2.95 2.95 0.0 -0.0 -0.0 -In 2.95 2.95 0.0 -0.0 0.0 -0.0 -P 2.95 2.95 2.95 0.0 -0.0 -0.0 -P 2.95 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.95 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.95 0.0 -0.0 0.0 -8 -Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.96 0.0 2.96 -0.0 0.0 0.0 -In 0.0 2.96 2.96 -0.0 -0.0 -0.0 -In 2.96 2.96 0.0 0.0 0.0 -0.0 -P 1.48 1.48 4.44 0.0 0.0 -0.0 -P 4.44 1.48 1.48 0.0 0.0 0.0 -P 1.48 4.44 1.48 0.0 0.0 -0.0 -P 4.44 4.44 4.44 -0.0 -0.0 0.0 -8 -Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.965 0.0 2.965 0.0 -0.0 -0.0 -In 0.0 2.965 2.965 -0.0 -0.0 0.0 -In 2.965 2.965 0.0 -0.0 -0.0 -0.0 -P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 -P 4.4475 1.4825 1.4825 0.0 0.0 0.0 -P 1.4825 4.4475 1.4825 0.0 0.0 0.0 -P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 -8 -Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.97 0.0 2.97 -0.0 -0.0 -0.0 -In 0.0 2.97 2.97 0.0 -0.0 -0.0 -In 2.97 2.97 0.0 -0.0 -0.0 0.0 -P 1.485 1.485 4.455 -0.0 0.0 0.0 -P 4.455 1.485 1.485 0.0 -0.0 0.0 -P 1.485 4.455 1.485 0.0 -0.0 0.0 -P 4.455 4.455 4.455 0.0 0.0 0.0 -8 -Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.975 0.0 2.975 -0.0 0.0 -0.0 -In 0.0 2.975 2.975 -0.0 0.0 -0.0 -In 2.975 2.975 0.0 0.0 -0.0 -0.0 -P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 -P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 -P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 -P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 -8 -Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.98 0.0 2.98 -0.0 0.0 0.0 -In 0.0 2.98 2.98 -0.0 -0.0 -0.0 -In 2.98 2.98 0.0 0.0 -0.0 -0.0 -P 1.49 1.49 4.47 0.0 0.0 0.0 -P 4.47 1.49 1.49 0.0 0.0 0.0 -P 1.49 4.47 1.49 0.0 0.0 0.0 -P 4.47 4.47 4.47 0.0 0.0 0.0 -8 -Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.985 0.0 2.985 0.0 -0.0 0.0 -In 0.0 2.985 2.985 -0.0 0.0 0.0 -In 2.985 2.985 0.0 0.0 -0.0 0.0 -P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 -P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 -P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 -P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 -8 -Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99 0.0 2.99 -0.0 0.0 -0.0 -In 0.0 2.99 2.99 0.0 0.0 -0.0 -In 2.99 2.99 0.0 -0.0 -0.0 0.0 -P 1.495 1.495 4.485 0.0 -0.0 0.0 -P 4.485 1.495 1.495 -0.0 -0.0 0.0 -P 1.495 4.485 1.495 0.0 -0.0 0.0 -P 4.485 4.485 4.485 0.0 -0.0 0.0 -8 -Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.995 0.0 2.995 -0.0 0.0 -0.0 -In 0.0 2.995 2.995 -0.0 -0.0 0.0 -In 2.995 2.995 0.0 -0.0 0.0 0.0 -P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 -P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 -P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 -P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0 0.0 3.0 -0.0 -0.0 -0.0 -In 0.0 3.0 3.0 -0.0 0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 1.5 1.5 4.5 0.0 -0.0 0.0 -P 4.5 1.5 1.5 0.0 -0.0 0.0 -P 1.5 4.5 1.5 0.0 -0.0 0.0 -P 4.5 4.5 4.5 0.0 -0.0 0.0 -8 -Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.005 0.0 3.005 -0.0 -0.0 -0.0 -In 0.0 3.005 3.005 0.0 -0.0 -0.0 -In 3.005 3.005 0.0 0.0 0.0 -0.0 -P 1.5025 1.5025 4.5075 0.0 0.0 0.0 -P 4.5075 1.5025 1.5025 0.0 0.0 0.0 -P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 -P 4.5075 4.5075 4.5075 0.0 0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.0 0.0 3.0 -0.0 0.0 0.0 -In 0.0 3.0 3.0 -0.0 -0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 3.0 3.0 3.0 0.0 0.0 0.0 -P 3.0 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.0 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.0 0.0 0.0 0.0 -8 -Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.01 0.0 3.01 -0.0 0.0 -0.0 -In 0.0 3.01 3.01 -0.0 0.0 0.0 -In 3.01 3.01 0.0 -0.0 -0.0 -0.0 -P 1.505 1.505 4.515 -0.0 0.0 -0.0 -P 4.515 1.505 1.505 -0.0 0.0 0.0 -P 1.505 4.515 1.505 -0.0 0.0 0.0 -P 4.515 4.515 4.515 -0.0 0.0 -0.0 -8 -Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.015 0.0 3.015 -0.0 0.0 -0.0 -In 0.0 3.015 3.015 -0.0 0.0 -0.0 -In 3.015 3.015 0.0 -0.0 -0.0 -0.0 -P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 -P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 -P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 -P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 -8 -Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.02 0.0 3.02 -0.0 -0.0 -0.0 -In 0.0 3.02 3.02 -0.0 -0.0 0.0 -In 3.02 3.02 0.0 -0.0 0.0 0.0 -P 1.51 1.51 4.53 0.0 -0.0 0.0 -P 4.53 1.51 1.51 0.0 -0.0 0.0 -P 1.51 4.53 1.51 0.0 -0.0 0.0 -P 4.53 4.53 4.53 0.0 -0.0 0.0 -8 -Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.025 0.0 3.025 0.0 0.0 -0.0 -In 0.0 3.025 3.025 0.0 0.0 -0.0 -In 3.025 3.025 0.0 -0.0 -0.0 -0.0 -P 1.5125 1.5125 4.5375 0.0 0.0 0.0 -P 4.5375 1.5125 1.5125 0.0 0.0 0.0 -P 1.5125 4.5375 1.5125 0.0 0.0 0.0 -P 4.5375 4.5375 4.5375 0.0 0.0 0.0 -8 -Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.03 0.0 3.03 0.0 0.0 -0.0 -In 0.0 3.03 3.03 -0.0 0.0 -0.0 -In 3.03 3.03 0.0 -0.0 0.0 0.0 -P 1.515 1.515 4.545 0.0 -0.0 0.0 -P 4.545 1.515 1.515 0.0 0.0 0.0 -P 1.515 4.545 1.515 0.0 -0.0 0.0 -P 4.545 4.545 4.545 0.0 -0.0 0.0 -8 -Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.035 0.0 3.035 0.0 -0.0 0.0 -In 0.0 3.035 3.035 0.0 -0.0 0.0 -In 3.035 3.035 0.0 0.0 0.0 0.0 -P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 -P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 -P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 -P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 -8 -Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.04 0.0 3.04 0.0 -0.0 0.0 -In 0.0 3.04 3.04 -0.0 -0.0 -0.0 -In 3.04 3.04 0.0 -0.0 0.0 0.0 -P 1.52 1.52 4.56 0.0 -0.0 0.0 -P 4.56 1.52 1.52 0.0 -0.0 0.0 -P 1.52 4.56 1.52 0.0 -0.0 0.0 -P 4.56 4.56 4.56 0.0 0.0 0.0 -8 -Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.045 0.0 3.045 0.0 -0.0 0.0 -In 0.0 3.045 3.045 0.0 -0.0 0.0 -In 3.045 3.045 0.0 0.0 -0.0 -0.0 -P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 -P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 -P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 -P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.05 0.0 3.05 -0.0 0.0 -0.0 -In 0.0 3.05 3.05 -0.0 0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 -0.0 -P 1.525 1.525 4.575 0.0 -0.0 0.0 -P 4.575 1.525 1.525 0.0 -0.0 0.0 -P 1.525 4.575 1.525 0.0 -0.0 0.0 -P 4.575 4.575 4.575 0.0 -0.0 0.0 -8 -Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.055 0.0 3.055 -0.0 -0.0 0.0 -In 0.0 3.055 3.055 0.0 0.0 0.0 -In 3.055 3.055 0.0 0.0 0.0 0.0 -P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 -P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 -P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 -P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05 0.0 3.05 0.0 -0.0 -0.0 -In 0.0 3.05 3.05 0.0 -0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 0.0 -P 3.05 3.05 3.05 0.0 -0.0 0.0 -P 3.05 0.0 0.0 0.0 -0.0 0.0 -P 0.0 3.05 0.0 0.0 -0.0 0.0 -P 0.0 0.0 3.05 0.0 -0.0 0.0 -8 -Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06 0.0 3.06 0.0 0.0 -0.0 -In 0.0 3.06 3.06 -0.0 0.0 -0.0 -In 3.06 3.06 0.0 -0.0 -0.0 -0.0 -P 1.53 1.53 4.59 0.0 0.0 0.0 -P 4.59 1.53 1.53 0.0 0.0 0.0 -P 1.53 4.59 1.53 0.0 0.0 0.0 -P 4.59 4.59 4.59 0.0 0.0 0.0 -8 -Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.065 0.0 3.065 -0.0 0.0 0.0 -In 0.0 3.065 3.065 -0.0 0.0 -0.0 -In 3.065 3.065 0.0 0.0 0.0 -0.0 -P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 -P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 -P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 -P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 -8 -Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.07 0.0 3.07 0.0 -0.0 -0.0 -In 0.0 3.07 3.07 -0.0 0.0 -0.0 -In 3.07 3.07 0.0 0.0 0.0 -0.0 -P 1.535 1.535 4.605 -0.0 -0.0 0.0 -P 4.605 1.535 1.535 0.0 -0.0 0.0 -P 1.535 4.605 1.535 0.0 -0.0 0.0 -P 4.605 4.605 4.605 -0.0 0.0 0.0 -8 -Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.075 0.0 3.075 0.0 0.0 0.0 -In 0.0 3.075 3.075 -0.0 0.0 0.0 -In 3.075 3.075 0.0 -0.0 0.0 -0.0 -P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 -P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 -P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 -P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 -8 -Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08 0.0 3.08 0.0 -0.0 0.0 -In 0.0 3.08 3.08 0.0 0.0 0.0 -In 3.08 3.08 0.0 -0.0 -0.0 0.0 -P 1.54 1.54 4.62 -0.0 -0.0 -0.0 -P 4.62 1.54 1.54 -0.0 -0.0 -0.0 -P 1.54 4.62 1.54 -0.0 -0.0 -0.0 -P 4.62 4.62 4.62 -0.0 -0.0 -0.0 -8 -Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.085 0.0 3.085 -0.0 -0.0 0.0 -In 0.0 3.085 3.085 0.0 0.0 0.0 -In 3.085 3.085 0.0 0.0 0.0 0.0 -P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 -P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 -P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 -P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 -8 -Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.09 0.0 3.09 -0.0 0.0 -0.0 -In 0.0 3.09 3.09 -0.0 -0.0 -0.0 -In 3.09 3.09 0.0 -0.0 -0.0 -0.0 -P 1.545 1.545 4.635 0.0 0.0 0.0 -P 4.635 1.545 1.545 0.0 0.0 0.0 -P 1.545 4.635 1.545 0.0 0.0 0.0 -P 4.635 4.635 4.635 0.0 0.0 0.0 -8 -Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.095 0.0 3.095 -0.0 -0.0 0.0 -In 0.0 3.095 3.095 0.0 -0.0 0.0 -In 3.095 3.095 0.0 0.0 -0.0 -0.0 -P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 -P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 -P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 -P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.1 0.0 3.1 0.0 0.0 -0.0 -In 0.0 3.1 3.1 -0.0 0.0 -0.0 -In 3.1 3.1 0.0 -0.0 -0.0 -0.0 -P 1.55 1.55 4.65 -0.0 0.0 0.0 -P 4.65 1.55 1.55 -0.0 0.0 0.0 -P 1.55 4.65 1.55 -0.0 0.0 -0.0 -P 4.65 4.65 4.65 -0.0 0.0 0.0 -8 -Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.105 0.0 3.105 0.0 0.0 0.0 -In 0.0 3.105 3.105 0.0 0.0 -0.0 -In 3.105 3.105 0.0 -0.0 0.0 -0.0 -P 1.5525 1.5525 4.6575 0.0 0.0 0.0 -P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 -P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 -P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1 0.0 3.1 -0.0 0.0 -0.0 -In 0.0 3.1 3.1 0.0 -0.0 0.0 -In 3.1 3.1 0.0 0.0 0.0 -0.0 -P 3.1 3.1 3.1 -0.0 -0.0 0.0 -P 3.1 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 3.1 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.1 -0.0 -0.0 0.0 -8 -Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.11 0.0 3.11 0.0 -0.0 0.0 -In 0.0 3.11 3.11 0.0 -0.0 -0.0 -In 3.11 3.11 0.0 0.0 -0.0 -0.0 -P 1.555 1.555 4.665 -0.0 0.0 -0.0 -P 4.665 1.555 1.555 -0.0 0.0 -0.0 -P 1.555 4.665 1.555 -0.0 0.0 -0.0 -P 4.665 4.665 4.665 -0.0 0.0 -0.0 -8 -Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.115 0.0 3.115 0.0 0.0 0.0 -In 0.0 3.115 3.115 -0.0 -0.0 -0.0 -In 3.115 3.115 0.0 -0.0 -0.0 0.0 -P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 -P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 -P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 -P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 -8 -Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.12 0.0 3.12 -0.0 0.0 -0.0 -In 0.0 3.12 3.12 -0.0 -0.0 -0.0 -In 3.12 3.12 0.0 -0.0 -0.0 -0.0 -P 1.56 1.56 4.68 0.0 0.0 0.0 -P 4.68 1.56 1.56 0.0 0.0 0.0 -P 1.56 4.68 1.56 0.0 0.0 0.0 -P 4.68 4.68 4.68 0.0 0.0 0.0 -8 -Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.125 0.0 3.125 0.0 0.0 0.0 -In 0.0 3.125 3.125 0.0 0.0 -0.0 -In 3.125 3.125 0.0 -0.0 -0.0 -0.0 -P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 -P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 -P 1.5625 4.6875 1.5625 0.0 0.0 0.0 -P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 -8 -Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.13 0.0 3.13 -0.0 0.0 0.0 -In 0.0 3.13 3.13 -0.0 0.0 0.0 -In 3.13 3.13 0.0 0.0 0.0 0.0 -P 1.565 1.565 4.695 -0.0 -0.0 -0.0 -P 4.695 1.565 1.565 -0.0 -0.0 -0.0 -P 1.565 4.695 1.565 -0.0 -0.0 -0.0 -P 4.695 4.695 4.695 -0.0 -0.0 -0.0 -8 -Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.135 0.0 3.135 0.0 -0.0 0.0 -In 0.0 3.135 3.135 0.0 0.0 0.0 -In 3.135 3.135 0.0 -0.0 -0.0 -0.0 -P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 -P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 -P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 -P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 -8 -Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.14 0.0 3.14 -0.0 0.0 0.0 -In 0.0 3.14 3.14 -0.0 0.0 -0.0 -In 3.14 3.14 0.0 -0.0 -0.0 -0.0 -P 1.57 1.57 4.71 0.0 -0.0 0.0 -P 4.71 1.57 1.57 0.0 -0.0 0.0 -P 1.57 4.71 1.57 0.0 -0.0 0.0 -P 4.71 4.71 4.71 0.0 -0.0 0.0 -8 -Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.145 0.0 3.145 -0.0 0.0 -0.0 -In 0.0 3.145 3.145 0.0 0.0 0.0 -In 3.145 3.145 0.0 -0.0 -0.0 -0.0 -P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 -P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 -P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 -P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.15 0.0 3.15 -0.0 -0.0 -0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 -0.0 0.0 0.0 -P 1.575 1.575 4.725 -0.0 -0.0 0.0 -P 4.725 1.575 1.575 -0.0 -0.0 -0.0 -P 1.575 4.725 1.575 -0.0 -0.0 0.0 -P 4.725 4.725 4.725 -0.0 -0.0 -0.0 -8 -Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.155 0.0 3.155 -0.0 -0.0 -0.0 -In 0.0 3.155 3.155 0.0 -0.0 -0.0 -In 3.155 3.155 0.0 -0.0 -0.0 -0.0 -P 1.5775 1.5775 4.7325 0.0 0.0 0.0 -P 4.7325 1.5775 1.5775 0.0 0.0 0.0 -P 1.5775 4.7325 1.5775 0.0 0.0 0.0 -P 4.7325 4.7325 4.7325 0.0 0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.15 0.0 3.15 0.0 0.0 0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 0.0 0.0 -0.0 -P 3.15 3.15 3.15 -0.0 -0.0 -0.0 -P 3.15 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.15 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.15 -0.0 -0.0 -0.0 -8 -Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.16 0.0 3.16 -0.0 0.0 0.0 -In 0.0 3.16 3.16 0.0 0.0 0.0 -In 3.16 3.16 0.0 0.0 -0.0 0.0 -P 1.58 1.58 4.74 -0.0 -0.0 -0.0 -P 4.74 1.58 1.58 -0.0 -0.0 -0.0 -P 1.58 4.74 1.58 -0.0 -0.0 -0.0 -P 4.74 4.74 4.74 -0.0 -0.0 -0.0 -8 -Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.165 0.0 3.165 0.0 0.0 0.0 -In 0.0 3.165 3.165 -0.0 0.0 -0.0 -In 3.165 3.165 0.0 -0.0 0.0 -0.0 -P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 -P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 -P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 -P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 -8 -Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.17 0.0 3.17 -0.0 0.0 -0.0 -In 0.0 3.17 3.17 -0.0 0.0 -0.0 -In 3.17 3.17 0.0 0.0 0.0 -0.0 -P 1.585 1.585 4.755 0.0 -0.0 0.0 -P 4.755 1.585 1.585 0.0 -0.0 0.0 -P 1.585 4.755 1.585 0.0 -0.0 0.0 -P 4.755 4.755 4.755 0.0 -0.0 0.0 -8 -Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.175 0.0 3.175 -0.0 -0.0 -0.0 -In 0.0 3.175 3.175 -0.0 0.0 -0.0 -In 3.175 3.175 0.0 -0.0 0.0 -0.0 -P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 -P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 -P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 -P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 -8 -Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18 0.0 3.18 0.0 0.0 -0.0 -In 0.0 3.18 3.18 -0.0 0.0 -0.0 -In 3.18 3.18 0.0 -0.0 0.0 -0.0 -P 1.59 1.59 4.77 0.0 -0.0 0.0 -P 4.77 1.59 1.59 0.0 -0.0 0.0 -P 1.59 4.77 1.59 0.0 -0.0 0.0 -P 4.77 4.77 4.77 0.0 -0.0 0.0 -8 -Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.185 0.0 3.185 0.0 -0.0 -0.0 -In 0.0 3.185 3.185 0.0 0.0 0.0 -In 3.185 3.185 0.0 -0.0 -0.0 0.0 -P 1.5925 1.5925 4.7775 0.0 0.0 0.0 -P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 -P 1.5925 4.7775 1.5925 0.0 0.0 0.0 -P 4.7775 4.7775 4.7775 0.0 0.0 0.0 -8 -Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.19 0.0 3.19 0.0 0.0 0.0 -In 0.0 3.19 3.19 0.0 0.0 0.0 -In 3.19 3.19 0.0 -0.0 -0.0 0.0 -P 1.595 1.595 4.785 -0.0 -0.0 -0.0 -P 4.785 1.595 1.595 -0.0 -0.0 -0.0 -P 1.595 4.785 1.595 -0.0 -0.0 -0.0 -P 4.785 4.785 4.785 -0.0 0.0 -0.0 -8 -Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.195 0.0 3.195 -0.0 -0.0 0.0 -In 0.0 3.195 3.195 0.0 -0.0 0.0 -In 3.195 3.195 0.0 -0.0 0.0 0.0 -P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 -P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 -P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 -P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.2 0.0 3.2 -0.0 -0.0 -0.0 -In 0.0 3.2 3.2 0.0 0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 0.0 -P 1.6 1.6 4.8 -0.0 -0.0 0.0 -P 4.8 1.6 1.6 -0.0 -0.0 -0.0 -P 1.6 4.8 1.6 -0.0 0.0 -0.0 -P 4.8 4.8 4.8 -0.0 -0.0 0.0 -8 -Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.205 0.0 3.205 -0.0 0.0 -0.0 -In 0.0 3.205 3.205 -0.0 0.0 -0.0 -In 3.205 3.205 0.0 -0.0 -0.0 -0.0 -P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 -P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 -P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 -P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.2 0.0 3.2 0.0 0.0 0.0 -In 0.0 3.2 3.2 -0.0 -0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 -0.0 -P 3.2 3.2 3.2 -0.0 -0.0 -0.0 -P 3.2 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.2 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.2 -0.0 -0.0 -0.0 -8 -Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.21 0.0 3.21 -0.0 -0.0 0.0 -In 0.0 3.21 3.21 -0.0 0.0 -0.0 -In 3.21 3.21 0.0 0.0 0.0 0.0 -P 1.605 1.605 4.815 0.0 -0.0 -0.0 -P 4.815 1.605 1.605 0.0 -0.0 -0.0 -P 1.605 4.815 1.605 0.0 -0.0 -0.0 -P 4.815 4.815 4.815 0.0 -0.0 -0.0 -8 -Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.215 0.0 3.215 0.0 -0.0 0.0 -In 0.0 3.215 3.215 0.0 -0.0 0.0 -In 3.215 3.215 0.0 0.0 -0.0 0.0 -P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 -P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 -P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 -P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 -8 -Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.22 0.0 3.22 0.0 -0.0 0.0 -In 0.0 3.22 3.22 0.0 -0.0 0.0 -In 3.22 3.22 0.0 0.0 0.0 -0.0 -P 1.61 1.61 4.83 -0.0 0.0 -0.0 -P 4.83 1.61 1.61 -0.0 -0.0 -0.0 -P 1.61 4.83 1.61 -0.0 0.0 -0.0 -P 4.83 4.83 4.83 -0.0 0.0 -0.0 -8 -Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.225 0.0 3.225 -0.0 -0.0 -0.0 -In 0.0 3.225 3.225 -0.0 0.0 -0.0 -In 3.225 3.225 0.0 0.0 -0.0 -0.0 -P 1.6125 1.6125 4.8375 0.0 0.0 0.0 -P 4.8375 1.6125 1.6125 0.0 0.0 0.0 -P 1.6125 4.8375 1.6125 0.0 0.0 0.0 -P 4.8375 4.8375 4.8375 0.0 0.0 0.0 -8 -Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.23 0.0 3.23 0.0 -0.0 -0.0 -In 0.0 3.23 3.23 -0.0 -0.0 -0.0 -In 3.23 3.23 0.0 0.0 -0.0 0.0 -P 1.615 1.615 4.845 -0.0 0.0 0.0 -P 4.845 1.615 1.615 0.0 0.0 0.0 -P 1.615 4.845 1.615 0.0 0.0 0.0 -P 4.845 4.845 4.845 0.0 0.0 0.0 -8 -Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.235 0.0 3.235 0.0 -0.0 -0.0 -In 0.0 3.235 3.235 0.0 0.0 0.0 -In 3.235 3.235 0.0 -0.0 0.0 0.0 -P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 -P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 -P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 -P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 -8 -Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24 0.0 3.24 0.0 -0.0 -0.0 -In 0.0 3.24 3.24 0.0 -0.0 0.0 -In 3.24 3.24 0.0 0.0 -0.0 0.0 -P 1.62 1.62 4.86 -0.0 0.0 -0.0 -P 4.86 1.62 1.62 -0.0 0.0 -0.0 -P 1.62 4.86 1.62 -0.0 0.0 -0.0 -P 4.86 4.86 4.86 -0.0 0.0 -0.0 -8 -Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.245 0.0 3.245 -0.0 -0.0 0.0 -In 0.0 3.245 3.245 0.0 -0.0 0.0 -In 3.245 3.245 0.0 -0.0 -0.0 -0.0 -P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 -P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 -P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 -P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 0.0 0.0 0.0 -In 0.0 3.25 3.25 -0.0 0.0 0.0 -In 3.25 3.25 0.0 0.0 0.0 -0.0 -P 1.625 1.625 4.875 -0.0 -0.0 -0.0 -P 4.875 1.625 1.625 -0.0 -0.0 -0.0 -P 1.625 4.875 1.625 -0.0 -0.0 -0.0 -P 4.875 4.875 4.875 -0.0 -0.0 -0.0 -8 -Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.255 0.0 3.255 0.0 0.0 0.0 -In 0.0 3.255 3.255 0.0 0.0 0.0 -In 3.255 3.255 0.0 0.0 0.0 0.0 -P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 -P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 -P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 -P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 -0.0 0.0 -0.0 -In 0.0 3.25 3.25 0.0 -0.0 0.0 -In 3.25 3.25 0.0 -0.0 0.0 0.0 -P 3.25 3.25 3.25 0.0 0.0 -0.0 -P 3.25 0.0 0.0 0.0 0.0 -0.0 -P 0.0 3.25 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 3.25 0.0 0.0 -0.0 -8 -Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.26 0.0 3.26 -0.0 -0.0 -0.0 -In 0.0 3.26 3.26 -0.0 -0.0 -0.0 -In 3.26 3.26 0.0 -0.0 0.0 -0.0 -P 1.63 1.63 4.89 0.0 0.0 0.0 -P 4.89 1.63 1.63 0.0 0.0 0.0 -P 1.63 4.89 1.63 0.0 0.0 0.0 -P 4.89 4.89 4.89 0.0 0.0 0.0 -8 -Lattice="6.53 0.0 0.0 0.0 6.53 0.0 0.0 0.0 6.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.9715572 stress="-107.13021 -0.0 -0.0 -0.0 -107.13021 0.0 -0.0 0.0 -107.13021" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.265 0.0 3.265 -0.0 -0.0 0.0 -In 0.0 3.265 3.265 -0.0 0.0 -0.0 -In 3.265 3.265 0.0 0.0 0.0 -0.0 -P 1.6325 1.6325 4.8975 0.0 -0.0 0.0 -P 4.8975 1.6325 1.6325 0.0 -0.0 0.0 -P 1.6325 4.8975 1.6325 0.0 -0.0 0.0 -P 4.8975 4.8975 4.8975 0.0 -0.0 0.0 -8 -Lattice="6.54 0.0 0.0 0.0 6.54 0.0 0.0 0.0 6.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.8858121 stress="-107.33184 -0.0 -0.0 -0.0 -107.33184 0.0 -0.0 0.0 -107.33184" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.27 0.0 3.27 0.0 -0.0 -0.0 -In 0.0 3.27 3.27 -0.0 0.0 0.0 -In 3.27 3.27 0.0 -0.0 0.0 -0.0 -P 1.635 1.635 4.905 0.0 -0.0 -0.0 -P 4.905 1.635 1.635 0.0 -0.0 -0.0 -P 1.635 4.905 1.635 0.0 -0.0 -0.0 -P 4.905 4.905 4.905 0.0 -0.0 -0.0 -8 -Lattice="6.55 0.0 0.0 0.0 6.55 0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.275 0.0 3.275 0.0 -0.0 0.0 -In 0.0 3.275 3.275 0.0 -0.0 0.0 -In 3.275 3.275 0.0 0.0 -0.0 0.0 -P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 -P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 -P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 -P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 -8 -Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.28 0.0 3.28 0.0 0.0 0.0 -In 0.0 3.28 3.28 -0.0 -0.0 -0.0 -In 3.28 3.28 0.0 0.0 -0.0 -0.0 -P 1.64 1.64 4.92 0.0 0.0 0.0 -P 4.92 1.64 1.64 0.0 0.0 0.0 -P 1.64 4.92 1.64 0.0 -0.0 0.0 -P 4.92 4.92 4.92 0.0 -0.0 0.0 -8 -Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.285 0.0 3.285 0.0 -0.0 -0.0 -In 0.0 3.285 3.285 -0.0 0.0 0.0 -In 3.285 3.285 0.0 -0.0 -0.0 0.0 -P 1.6425 1.6425 4.9275 0.0 0.0 0.0 -P 4.9275 1.6425 1.6425 0.0 0.0 0.0 -P 1.6425 4.9275 1.6425 0.0 0.0 0.0 -P 4.9275 4.9275 4.9275 0.0 0.0 0.0 -8 -Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.29 0.0 3.29 -0.0 0.0 0.0 -In 0.0 3.29 3.29 -0.0 -0.0 -0.0 -In 3.29 3.29 0.0 0.0 0.0 -0.0 -P 1.645 1.645 4.935 0.0 0.0 0.0 -P 4.935 1.645 1.645 0.0 0.0 0.0 -P 1.645 4.935 1.645 0.0 -0.0 0.0 -P 4.935 4.935 4.935 0.0 0.0 0.0 -8 -Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.295 0.0 3.295 0.0 0.0 0.0 -In 0.0 3.295 3.295 -0.0 0.0 0.0 -In 3.295 3.295 0.0 0.0 -0.0 0.0 -P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 -P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 -P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 -P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 0.0 -0.0 -In 3.3 3.3 0.0 0.0 0.0 0.0 -P 1.65 1.65 4.95 -0.0 0.0 -0.0 -P 4.95 1.65 1.65 -0.0 -0.0 -0.0 -P 1.65 4.95 1.65 -0.0 -0.0 -0.0 -P 4.95 4.95 4.95 -0.0 -0.0 -0.0 -8 -Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.305 0.0 3.305 0.0 -0.0 0.0 -In 0.0 3.305 3.305 -0.0 0.0 -0.0 -In 3.305 3.305 0.0 -0.0 0.0 0.0 -P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 -P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 -P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 -P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 -0.0 -0.0 -In 3.3 3.3 0.0 0.0 -0.0 0.0 -P 3.3 3.3 3.3 -0.0 -0.0 -0.0 -P 3.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.3 -0.0 -0.0 0.0 -8 -Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.31 0.0 3.31 -0.0 0.0 0.0 -In 0.0 3.31 3.31 -0.0 0.0 0.0 -In 3.31 3.31 0.0 0.0 0.0 0.0 -P 1.655 1.655 4.965 -0.0 -0.0 -0.0 -P 4.965 1.655 1.655 0.0 -0.0 -0.0 -P 1.655 4.965 1.655 -0.0 -0.0 -0.0 -P 4.965 4.965 4.965 -0.0 -0.0 -0.0 -8 -Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.315 0.0 3.315 -0.0 -0.0 -0.0 -In 0.0 3.315 3.315 -0.0 -0.0 0.0 -In 3.315 3.315 0.0 -0.0 0.0 -0.0 -P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 -P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 -P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 -P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 -8 -Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.32 0.0 3.32 -0.0 -0.0 0.0 -In 0.0 3.32 3.32 -0.0 -0.0 -0.0 -In 3.32 3.32 0.0 0.0 0.0 -0.0 -P 1.66 1.66 4.98 0.0 0.0 0.0 -P 4.98 1.66 1.66 0.0 0.0 0.0 -P 1.66 4.98 1.66 0.0 -0.0 0.0 -P 4.98 4.98 4.98 0.0 -0.0 0.0 -8 -Lattice="6.65 0.0 0.0 0.0 6.65 0.0 0.0 0.0 6.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.91794704 stress="-108.68729 0.0 -0.0 0.0 -108.68729 -0.0 -0.0 -0.0 -108.68729" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.325 0.0 3.325 -0.0 0.0 -0.0 -In 0.0 3.325 3.325 0.0 -0.0 -0.0 -In 3.325 3.325 0.0 -0.0 -0.0 0.0 -P 1.6625 1.6625 4.9875 0.0 0.0 -0.0 -P 4.9875 1.6625 1.6625 -0.0 0.0 -0.0 -P 1.6625 4.9875 1.6625 -0.0 0.0 -0.0 -P 4.9875 4.9875 4.9875 0.0 -0.0 -0.0 -8 -Lattice="6.66 0.0 0.0 0.0 6.66 0.0 0.0 0.0 6.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.82804203 stress="-108.6116 -0.0 -0.0 -0.0 -108.6116 -0.0 -0.0 -0.0 -108.6116" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.33 0.0 3.33 0.0 0.0 -0.0 -In 0.0 3.33 3.33 -0.0 0.0 -0.0 -In 3.33 3.33 0.0 -0.0 0.0 -0.0 -P 1.665 1.665 4.995 0.0 -0.0 0.0 -P 4.995 1.665 1.665 0.0 -0.0 0.0 -P 1.665 4.995 1.665 0.0 -0.0 0.0 -P 4.995 4.995 4.995 0.0 -0.0 0.0 -8 -Lattice="6.67 0.0 0.0 0.0 6.67 0.0 0.0 0.0 6.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.335 0.0 3.335 -0.0 -0.0 0.0 -In 0.0 3.335 3.335 -0.0 0.0 0.0 -In 3.335 3.335 0.0 0.0 0.0 0.0 -P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 -P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 -P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 -P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 -8 -Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.34 0.0 3.34 -0.0 0.0 -0.0 -In 0.0 3.34 3.34 0.0 -0.0 0.0 -In 3.34 3.34 0.0 0.0 0.0 -0.0 -P 1.67 1.67 5.01 -0.0 0.0 0.0 -P 5.01 1.67 1.67 -0.0 0.0 0.0 -P 1.67 5.01 1.67 -0.0 0.0 0.0 -P 5.01 5.01 5.01 -0.0 0.0 0.0 -8 -Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.345 0.0 3.345 -0.0 -0.0 0.0 -In 0.0 3.345 3.345 0.0 0.0 -0.0 -In 3.345 3.345 0.0 0.0 0.0 0.0 -P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 -P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 -P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 -P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.35 0.0 3.35 0.0 0.0 -0.0 -In 0.0 3.35 3.35 -0.0 -0.0 0.0 -In 3.35 3.35 0.0 -0.0 0.0 -0.0 -P 1.675 1.675 5.025 0.0 -0.0 0.0 -P 5.025 1.675 1.675 0.0 -0.0 0.0 -P 1.675 5.025 1.675 0.0 -0.0 0.0 -P 5.025 5.025 5.025 0.0 -0.0 0.0 -8 -Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.355 0.0 3.355 -0.0 -0.0 0.0 -In 0.0 3.355 3.355 -0.0 0.0 0.0 -In 3.355 3.355 0.0 -0.0 0.0 -0.0 -P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 -P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 -P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 -P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.35 0.0 3.35 0.0 -0.0 -0.0 -In 0.0 3.35 3.35 0.0 -0.0 -0.0 -In 3.35 3.35 0.0 -0.0 0.0 0.0 -P 3.35 3.35 3.35 0.0 0.0 0.0 -P 3.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.35 0.0 0.0 0.0 -8 -Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.36 0.0 3.36 -0.0 0.0 0.0 -In 0.0 3.36 3.36 -0.0 0.0 -0.0 -In 3.36 3.36 0.0 -0.0 -0.0 -0.0 -P 1.68 1.68 5.04 0.0 0.0 0.0 -P 5.04 1.68 1.68 0.0 -0.0 0.0 -P 1.68 5.04 1.68 0.0 0.0 0.0 -P 5.04 5.04 5.04 0.0 -0.0 0.0 -8 -Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.365 0.0 3.365 -0.0 0.0 0.0 -In 0.0 3.365 3.365 -0.0 -0.0 0.0 -In 3.365 3.365 0.0 0.0 -0.0 0.0 -P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 -P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 -P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 -P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 -8 -Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.37 0.0 3.37 0.0 0.0 0.0 -In 0.0 3.37 3.37 0.0 -0.0 0.0 -In 3.37 3.37 0.0 0.0 0.0 -0.0 -P 1.685 1.685 5.055 -0.0 0.0 -0.0 -P 5.055 1.685 1.685 0.0 -0.0 -0.0 -P 1.685 5.055 1.685 0.0 -0.0 -0.0 -P 5.055 5.055 5.055 -0.0 -0.0 -0.0 -8 -Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.375 0.0 3.375 0.0 -0.0 0.0 -In 0.0 3.375 3.375 -0.0 -0.0 -0.0 -In 3.375 3.375 0.0 0.0 0.0 0.0 -P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 -P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 -P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 -P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 -8 -Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.38 0.0 3.38 -0.0 0.0 -0.0 -In 0.0 3.38 3.38 -0.0 0.0 0.0 -In 3.38 3.38 0.0 -0.0 -0.0 -0.0 -P 1.69 1.69 5.07 0.0 -0.0 -0.0 -P 5.07 1.69 1.69 0.0 -0.0 0.0 -P 1.69 5.07 1.69 0.0 -0.0 -0.0 -P 5.07 5.07 5.07 0.0 -0.0 -0.0 -8 -Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.385 0.0 3.385 0.0 -0.0 0.0 -In 0.0 3.385 3.385 0.0 -0.0 0.0 -In 3.385 3.385 0.0 0.0 -0.0 -0.0 -P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 -P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 -P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 -P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 -8 -Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.39 0.0 3.39 0.0 -0.0 -0.0 -In 0.0 3.39 3.39 0.0 -0.0 0.0 -In 3.39 3.39 0.0 0.0 -0.0 0.0 -P 1.695 1.695 5.085 -0.0 0.0 -0.0 -P 5.085 1.695 1.695 -0.0 0.0 -0.0 -P 1.695 5.085 1.695 -0.0 0.0 -0.0 -P 5.085 5.085 5.085 -0.0 0.0 -0.0 -8 -Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.395 0.0 3.395 0.0 0.0 -0.0 -In 0.0 3.395 3.395 -0.0 0.0 -0.0 -In 3.395 3.395 0.0 0.0 -0.0 -0.0 -P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 -P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 -P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 -P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.4 0.0 3.4 -0.0 0.0 0.0 -In 0.0 3.4 3.4 -0.0 0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 1.7 1.7 5.1 0.0 -0.0 0.0 -P 5.1 1.7 1.7 0.0 -0.0 -0.0 -P 1.7 5.1 1.7 0.0 -0.0 -0.0 -P 5.1 5.1 5.1 0.0 -0.0 0.0 -8 -Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.405 0.0 3.405 0.0 -0.0 -0.0 -In 0.0 3.405 3.405 -0.0 -0.0 -0.0 -In 3.405 3.405 0.0 -0.0 0.0 -0.0 -P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 -P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 -P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 -P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.4 0.0 3.4 -0.0 -0.0 -0.0 -In 0.0 3.4 3.4 -0.0 -0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 3.4 3.4 3.4 -0.0 0.0 0.0 -P 3.4 0.0 0.0 -0.0 0.0 0.0 -P 0.0 3.4 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.4 0.0 0.0 0.0 -8 -Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.41 0.0 3.41 -0.0 -0.0 -0.0 -In 0.0 3.41 3.41 -0.0 0.0 -0.0 -In 3.41 3.41 0.0 -0.0 -0.0 -0.0 -P 1.705 1.705 5.115 0.0 0.0 0.0 -P 5.115 1.705 1.705 0.0 -0.0 0.0 -P 1.705 5.115 1.705 0.0 0.0 0.0 -P 5.115 5.115 5.115 0.0 -0.0 0.0 -8 -Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.415 0.0 3.415 -0.0 0.0 -0.0 -In 0.0 3.415 3.415 -0.0 0.0 -0.0 -In 3.415 3.415 0.0 0.0 0.0 -0.0 -P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 -P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 -P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 -P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 -8 -Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.42 0.0 3.42 0.0 0.0 -0.0 -In 0.0 3.42 3.42 0.0 -0.0 -0.0 -In 3.42 3.42 0.0 0.0 -0.0 0.0 -P 1.71 1.71 5.13 -0.0 0.0 -0.0 -P 5.13 1.71 1.71 -0.0 0.0 -0.0 -P 1.71 5.13 1.71 -0.0 -0.0 -0.0 -P 5.13 5.13 5.13 -0.0 -0.0 -0.0 -8 -Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.425 0.0 3.425 0.0 -0.0 0.0 -In 0.0 3.425 3.425 0.0 -0.0 0.0 -In 3.425 3.425 0.0 -0.0 -0.0 -0.0 -P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 -P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 -P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 -P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 -8 -Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.43 0.0 3.43 0.0 -0.0 -0.0 -In 0.0 3.43 3.43 0.0 -0.0 -0.0 -In 3.43 3.43 0.0 -0.0 0.0 -0.0 -P 1.715 1.715 5.145 0.0 -0.0 0.0 -P 5.145 1.715 1.715 0.0 -0.0 0.0 -P 1.715 5.145 1.715 0.0 -0.0 0.0 -P 5.145 5.145 5.145 0.0 -0.0 0.0 -8 -Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.435 0.0 3.435 -0.0 -0.0 0.0 -In 0.0 3.435 3.435 0.0 0.0 0.0 -In 3.435 3.435 0.0 0.0 0.0 0.0 -P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 -P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 -P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 -P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 -8 -Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.44 0.0 3.44 0.0 0.0 -0.0 -In 0.0 3.44 3.44 0.0 0.0 -0.0 -In 3.44 3.44 0.0 -0.0 -0.0 -0.0 -P 1.72 1.72 5.16 -0.0 0.0 0.0 -P 5.16 1.72 1.72 0.0 -0.0 0.0 -P 1.72 5.16 1.72 -0.0 0.0 -0.0 -P 5.16 5.16 5.16 -0.0 0.0 0.0 -8 -Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.445 0.0 3.445 0.0 -0.0 0.0 -In 0.0 3.445 3.445 0.0 -0.0 0.0 -In 3.445 3.445 0.0 0.0 -0.0 0.0 -P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 -P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 -P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 -P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 0.0 0.0 0.0 -In 0.0 3.45 3.45 -0.0 -0.0 -0.0 -In 3.45 3.45 0.0 0.0 0.0 0.0 -P 1.725 1.725 5.175 -0.0 0.0 -0.0 -P 5.175 1.725 1.725 -0.0 -0.0 -0.0 -P 1.725 5.175 1.725 -0.0 0.0 -0.0 -P 5.175 5.175 5.175 -0.0 -0.0 0.0 -8 -Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.455 0.0 3.455 -0.0 0.0 -0.0 -In 0.0 3.455 3.455 -0.0 0.0 0.0 -In 3.455 3.455 0.0 -0.0 -0.0 -0.0 -P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 -P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 -P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 -P 5.1825 5.1825 5.1825 0.0 0.0 0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 -0.0 -0.0 0.0 -In 0.0 3.45 3.45 -0.0 0.0 0.0 -In 3.45 3.45 0.0 -0.0 0.0 -0.0 -P 3.45 3.45 3.45 -0.0 0.0 -0.0 -P 3.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.45 0.0 0.0 -0.0 -8 -Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.46 0.0 3.46 -0.0 -0.0 0.0 -In 0.0 3.46 3.46 0.0 -0.0 0.0 -In 3.46 3.46 0.0 0.0 0.0 0.0 -P 1.73 1.73 5.19 -0.0 0.0 -0.0 -P 5.19 1.73 1.73 -0.0 0.0 -0.0 -P 1.73 5.19 1.73 -0.0 0.0 -0.0 -P 5.19 5.19 5.19 -0.0 0.0 -0.0 -8 -Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.465 0.0 3.465 0.0 -0.0 0.0 -In 0.0 3.465 3.465 0.0 -0.0 0.0 -In 3.465 3.465 0.0 0.0 -0.0 -0.0 -P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 -P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 -P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 -P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 -8 -Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.47 0.0 3.47 -0.0 0.0 -0.0 -In 0.0 3.47 3.47 -0.0 0.0 -0.0 -In 3.47 3.47 0.0 0.0 0.0 0.0 -P 1.735 1.735 5.205 0.0 -0.0 0.0 -P 5.205 1.735 1.735 -0.0 -0.0 0.0 -P 1.735 5.205 1.735 -0.0 -0.0 0.0 -P 5.205 5.205 5.205 -0.0 -0.0 -0.0 -8 -Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.475 0.0 3.475 -0.0 -0.0 0.0 -In 0.0 3.475 3.475 0.0 -0.0 -0.0 -In 3.475 3.475 0.0 -0.0 0.0 0.0 -P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 -P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 -P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 -P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 -8 -Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.48 0.0 3.48 -0.0 0.0 0.0 -In 0.0 3.48 3.48 -0.0 0.0 0.0 -In 3.48 3.48 0.0 0.0 -0.0 0.0 -P 1.74 1.74 5.22 -0.0 -0.0 -0.0 -P 5.22 1.74 1.74 -0.0 0.0 -0.0 -P 1.74 5.22 1.74 -0.0 -0.0 -0.0 -P 5.22 5.22 5.22 -0.0 0.0 -0.0 -8 -Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.485 0.0 3.485 0.0 -0.0 0.0 -In 0.0 3.485 3.485 0.0 -0.0 0.0 -In 3.485 3.485 0.0 0.0 -0.0 0.0 -P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 -P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 -P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 -P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 -8 -Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.49 0.0 3.49 0.0 -0.0 0.0 -In 0.0 3.49 3.49 0.0 -0.0 0.0 -In 3.49 3.49 0.0 -0.0 -0.0 0.0 -P 1.745 1.745 5.235 -0.0 0.0 -0.0 -P 5.235 1.745 1.745 -0.0 0.0 -0.0 -P 1.745 5.235 1.745 -0.0 0.0 -0.0 -P 5.235 5.235 5.235 -0.0 0.0 -0.0 -8 -Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.495 0.0 3.495 -0.0 -0.0 -0.0 -In 0.0 3.495 3.495 -0.0 -0.0 -0.0 -In 3.495 3.495 0.0 -0.0 0.0 -0.0 -P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 -P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 -P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 -P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 -8 -Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.2 0.0 2.2 -0.0 0.0 0.0 -In 0.0 2.2 2.2 0.0 -0.0 0.0 -In 2.2 2.2 0.0 -0.0 -0.0 -0.0 -P 2.2 2.2 2.2 0.0 0.0 0.0 -P 2.2 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.2 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.2 -0.0 0.0 0.0 -8 -Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.25 0.0 2.25 0.0 0.0 0.0 -In 0.0 2.25 2.25 0.0 -0.0 0.0 -In 2.25 2.25 0.0 -0.0 -0.0 -0.0 -P 2.25 2.25 2.25 0.0 0.0 0.0 -P 2.25 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.25 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.25 0.0 0.0 0.0 -8 -Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.3 0.0 2.3 0.0 -0.0 0.0 -In 0.0 2.3 2.3 0.0 -0.0 -0.0 -In 2.3 2.3 0.0 -0.0 0.0 -0.0 -P 2.3 2.3 2.3 -0.0 -0.0 -0.0 -P 2.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.3 -0.0 -0.0 -0.0 -8 -Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.35 0.0 2.35 0.0 -0.0 -0.0 -In 0.0 2.35 2.35 -0.0 0.0 -0.0 -In 2.35 2.35 0.0 0.0 -0.0 -0.0 -P 2.35 2.35 2.35 0.0 -0.0 0.0 -P 2.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.35 0.0 0.0 0.0 -8 -Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.37 0.0 2.37 -0.0 0.0 -0.0 -In 0.0 2.37 2.37 -0.0 0.0 -0.0 -In 2.37 2.37 0.0 -0.0 -0.0 -0.0 -P 1.185 1.185 3.555 0.0 0.0 0.0 -P 3.555 1.185 1.185 0.0 0.0 0.0 -P 1.185 3.555 1.185 0.0 0.0 0.0 -P 3.555 3.555 3.555 0.0 0.0 0.0 -8 -Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.375 0.0 2.375 0.0 0.0 -0.0 -In 0.0 2.375 2.375 -0.0 -0.0 -0.0 -In 2.375 2.375 0.0 -0.0 -0.0 0.0 -P 1.1875 1.1875 3.5625 0.0 0.0 0.0 -P 3.5625 1.1875 1.1875 0.0 0.0 0.0 -P 1.1875 3.5625 1.1875 0.0 0.0 0.0 -P 3.5625 3.5625 3.5625 0.0 0.0 0.0 -8 -Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.38 0.0 2.38 0.0 -0.0 0.0 -In 0.0 2.38 2.38 0.0 0.0 0.0 -In 2.38 2.38 0.0 0.0 0.0 0.0 -P 1.19 1.19 3.57 -0.0 -0.0 -0.0 -P 3.57 1.19 1.19 -0.0 -0.0 -0.0 -P 1.19 3.57 1.19 -0.0 -0.0 -0.0 -P 3.57 3.57 3.57 -0.0 -0.0 -0.0 -8 -Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.385 0.0 2.385 0.0 -0.0 0.0 -In 0.0 2.385 2.385 -0.0 -0.0 0.0 -In 2.385 2.385 0.0 0.0 -0.0 0.0 -P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 -P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 -P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 -P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 -8 -Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.39 0.0 2.39 -0.0 -0.0 0.0 -In 0.0 2.39 2.39 0.0 -0.0 -0.0 -In 2.39 2.39 0.0 0.0 0.0 -0.0 -P 1.195 1.195 3.585 -0.0 0.0 0.0 -P 3.585 1.195 1.195 -0.0 0.0 0.0 -P 1.195 3.585 1.195 -0.0 0.0 0.0 -P 3.585 3.585 3.585 -0.0 0.0 0.0 -8 -Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.395 0.0 2.395 0.0 -0.0 -0.0 -In 0.0 2.395 2.395 0.0 0.0 0.0 -In 2.395 2.395 0.0 -0.0 -0.0 0.0 -P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 -P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 -P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 -P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.4 0.0 2.4 0.0 -0.0 0.0 -In 0.0 2.4 2.4 0.0 -0.0 -0.0 -In 2.4 2.4 0.0 0.0 0.0 0.0 -P 1.2 1.2 3.6 -0.0 0.0 -0.0 -P 3.6 1.2 1.2 -0.0 0.0 -0.0 -P 1.2 3.6 1.2 -0.0 0.0 -0.0 -P 3.6 3.6 3.6 -0.0 0.0 -0.0 -8 -Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.405 0.0 2.405 0.0 -0.0 0.0 -In 0.0 2.405 2.405 -0.0 0.0 0.0 -In 2.405 2.405 0.0 0.0 0.0 0.0 -P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 -P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 -P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 -P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.4 0.0 2.4 0.0 -0.0 -0.0 -In 0.0 2.4 2.4 0.0 -0.0 0.0 -In 2.4 2.4 0.0 -0.0 0.0 0.0 -P 2.4 2.4 2.4 0.0 0.0 -0.0 -P 2.4 0.0 0.0 0.0 -0.0 0.0 -P 0.0 2.4 0.0 0.0 -0.0 0.0 -P 0.0 0.0 2.4 0.0 0.0 0.0 -8 -Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.41 0.0 2.41 0.0 0.0 0.0 -In 0.0 2.41 2.41 0.0 -0.0 0.0 -In 2.41 2.41 0.0 0.0 0.0 0.0 -P 1.205 1.205 3.615 -0.0 -0.0 -0.0 -P 3.615 1.205 1.205 -0.0 0.0 -0.0 -P 1.205 3.615 1.205 -0.0 -0.0 -0.0 -P 3.615 3.615 3.615 -0.0 -0.0 -0.0 -8 -Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.415 0.0 2.415 0.0 0.0 -0.0 -In 0.0 2.415 2.415 -0.0 0.0 0.0 -In 2.415 2.415 0.0 0.0 -0.0 0.0 -P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 -P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 -P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 -P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 -8 -Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.42 0.0 2.42 0.0 -0.0 0.0 -In 0.0 2.42 2.42 0.0 -0.0 0.0 -In 2.42 2.42 0.0 -0.0 0.0 -0.0 -P 1.21 1.21 3.63 -0.0 -0.0 -0.0 -P 3.63 1.21 1.21 -0.0 -0.0 -0.0 -P 1.21 3.63 1.21 -0.0 0.0 -0.0 -P 3.63 3.63 3.63 -0.0 -0.0 -0.0 -8 -Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.425 0.0 2.425 -0.0 -0.0 0.0 -In 0.0 2.425 2.425 -0.0 0.0 -0.0 -In 2.425 2.425 0.0 0.0 -0.0 0.0 -P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 -P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 -P 1.2125 3.6375 1.2125 0.0 0.0 0.0 -P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 -8 -Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.43 0.0 2.43 0.0 -0.0 0.0 -In 0.0 2.43 2.43 0.0 0.0 0.0 -In 2.43 2.43 0.0 0.0 0.0 -0.0 -P 1.215 1.215 3.645 -0.0 -0.0 -0.0 -P 3.645 1.215 1.215 -0.0 -0.0 -0.0 -P 1.215 3.645 1.215 -0.0 -0.0 -0.0 -P 3.645 3.645 3.645 -0.0 -0.0 -0.0 -8 -Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.435 0.0 2.435 -0.0 -0.0 0.0 -In 0.0 2.435 2.435 0.0 -0.0 0.0 -In 2.435 2.435 0.0 -0.0 0.0 -0.0 -P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 -P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 -P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 -P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 -8 -Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.44 0.0 2.44 -0.0 -0.0 0.0 -In 0.0 2.44 2.44 -0.0 0.0 0.0 -In 2.44 2.44 0.0 0.0 0.0 -0.0 -P 1.22 1.22 3.66 -0.0 -0.0 0.0 -P 3.66 1.22 1.22 -0.0 -0.0 0.0 -P 1.22 3.66 1.22 -0.0 -0.0 0.0 -P 3.66 3.66 3.66 -0.0 -0.0 0.0 -8 -Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.445 0.0 2.445 -0.0 -0.0 -0.0 -In 0.0 2.445 2.445 0.0 -0.0 -0.0 -In 2.445 2.445 0.0 0.0 0.0 -0.0 -P 1.2225 1.2225 3.6675 0.0 0.0 0.0 -P 3.6675 1.2225 1.2225 0.0 0.0 0.0 -P 1.2225 3.6675 1.2225 0.0 0.0 0.0 -P 3.6675 3.6675 3.6675 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.45 0.0 2.45 0.0 0.0 0.0 -In 0.0 2.45 2.45 0.0 -0.0 0.0 -In 2.45 2.45 0.0 0.0 -0.0 0.0 -P 1.225 1.225 3.675 -0.0 0.0 -0.0 -P 3.675 1.225 1.225 -0.0 0.0 -0.0 -P 1.225 3.675 1.225 -0.0 0.0 -0.0 -P 3.675 3.675 3.675 -0.0 0.0 -0.0 -8 -Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.455 0.0 2.455 0.0 -0.0 -0.0 -In 0.0 2.455 2.455 0.0 0.0 -0.0 -In 2.455 2.455 0.0 -0.0 -0.0 0.0 -P 1.2275 1.2275 3.6825 0.0 0.0 0.0 -P 3.6825 1.2275 1.2275 0.0 0.0 0.0 -P 1.2275 3.6825 1.2275 0.0 0.0 0.0 -P 3.6825 3.6825 3.6825 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.45 0.0 2.45 0.0 -0.0 -0.0 -In 0.0 2.45 2.45 0.0 0.0 0.0 -In 2.45 2.45 0.0 -0.0 -0.0 0.0 -P 2.45 2.45 2.45 -0.0 -0.0 -0.0 -P 2.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 2.45 -0.0 0.0 -0.0 -8 -Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.46 0.0 2.46 -0.0 0.0 0.0 -In 0.0 2.46 2.46 -0.0 0.0 -0.0 -In 2.46 2.46 0.0 -0.0 -0.0 0.0 -P 1.23 1.23 3.69 -0.0 -0.0 -0.0 -P 3.69 1.23 1.23 -0.0 -0.0 -0.0 -P 1.23 3.69 1.23 -0.0 -0.0 -0.0 -P 3.69 3.69 3.69 -0.0 -0.0 -0.0 -8 -Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.465 0.0 2.465 -0.0 0.0 -0.0 -In 0.0 2.465 2.465 -0.0 0.0 -0.0 -In 2.465 2.465 0.0 -0.0 -0.0 -0.0 -P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 -P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 -P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 -P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 -8 -Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.47 0.0 2.47 -0.0 -0.0 -0.0 -In 0.0 2.47 2.47 -0.0 0.0 -0.0 -In 2.47 2.47 0.0 -0.0 0.0 -0.0 -P 1.235 1.235 3.705 0.0 -0.0 0.0 -P 3.705 1.235 1.235 0.0 0.0 0.0 -P 1.235 3.705 1.235 0.0 0.0 0.0 -P 3.705 3.705 3.705 0.0 -0.0 0.0 -8 -Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.475 0.0 2.475 -0.0 -0.0 0.0 -In 0.0 2.475 2.475 0.0 0.0 -0.0 -In 2.475 2.475 0.0 -0.0 -0.0 -0.0 -P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 -P 3.7125 1.2375 1.2375 0.0 0.0 0.0 -P 1.2375 3.7125 1.2375 0.0 0.0 0.0 -P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 -8 -Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.48 0.0 2.48 0.0 -0.0 0.0 -In 0.0 2.48 2.48 0.0 -0.0 -0.0 -In 2.48 2.48 0.0 0.0 -0.0 -0.0 -P 1.24 1.24 3.72 0.0 0.0 0.0 -P 3.72 1.24 1.24 -0.0 0.0 -0.0 -P 1.24 3.72 1.24 -0.0 0.0 -0.0 -P 3.72 3.72 3.72 -0.0 0.0 -0.0 -8 -Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.485 0.0 2.485 0.0 -0.0 0.0 -In 0.0 2.485 2.485 0.0 -0.0 0.0 -In 2.485 2.485 0.0 -0.0 -0.0 -0.0 -P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 -P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 -P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 -P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 -8 -Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.49 0.0 2.49 0.0 0.0 0.0 -In 0.0 2.49 2.49 -0.0 0.0 0.0 -In 2.49 2.49 0.0 0.0 -0.0 0.0 -P 1.245 1.245 3.735 -0.0 -0.0 -0.0 -P 3.735 1.245 1.245 -0.0 0.0 -0.0 -P 1.245 3.735 1.245 -0.0 -0.0 -0.0 -P 3.735 3.735 3.735 -0.0 -0.0 -0.0 -8 -Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.495 0.0 2.495 -0.0 0.0 0.0 -In 0.0 2.495 2.495 -0.0 -0.0 -0.0 -In 2.495 2.495 0.0 0.0 0.0 -0.0 -P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 -P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 -P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 -P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz deleted file mode 100644 index 71ff7ddfc1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz +++ /dev/null @@ -1,3460 +0,0 @@ -8 -Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" -In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 -In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 -In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 -In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 -P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 -P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 -P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 -P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 -8 -Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" -In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 -In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 -In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 -In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 -P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 -P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 -P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 -P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 -8 -Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" -In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 -In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 -In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 -In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 -P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 -P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 -P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 -P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 -8 -Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" -In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 -In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 -In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 -In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 -P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 -P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 -P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 -P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 -8 -Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" -In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 -In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 -In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 -In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 -P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 -P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 -P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 -P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 -8 -Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" -In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 -In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 -In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 -In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 -P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 -P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 -P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 -P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 -8 -Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" -In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 -In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 -In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 -In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 -P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 -P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 -P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 -P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 -8 -Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" -In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 -In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 -In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 -In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 -P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 -P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 -P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 -P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 -8 -Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" -In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 -In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 -In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 -In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 -P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 -P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 -P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 -P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 -8 -Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" -In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 -In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 -In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 -In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 -P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 -P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 -P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 -P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 -8 -Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" -In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 -In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 -In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 -In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 -P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 -P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 -P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 -P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 -8 -Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" -In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 -In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 -In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 -In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 -P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 -P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 -P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 -P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 -8 -Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" -In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 -In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 -In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 -In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 -P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 -P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 -P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 -P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 -8 -Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" -In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 -In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 -In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 -In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 -P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 -P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 -P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 -P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 -8 -Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" -In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 -In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 -In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 -In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 -P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 -P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 -P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 -P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 -8 -Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" -In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 -In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 -In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 -In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 -P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 -P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 -P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 -P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 -8 -Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" -In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 -In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 -In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 -In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 -P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 -P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 -P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 -P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 -8 -Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" -In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 -In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 -In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 -In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 -P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 -P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 -P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 -P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 -8 -Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" -In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 -In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 -In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 -In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 -P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 -P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 -P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 -P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 -8 -Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" -In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 -In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 -In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 -In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 -P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 -P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 -P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 -P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 -8 -Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" -In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 -In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 -In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 -In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 -P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 -P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 -P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 -P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 -8 -Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" -In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 -In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 -In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 -In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 -P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 -P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 -P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 -P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 -8 -Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" -In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 -In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 -In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 -In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 -P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 -P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 -P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 -P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 -8 -Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" -In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 -In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 -In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 -In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 -P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 -P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 -P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 -P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 -8 -Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" -In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 -In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 -In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 -In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 -P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 -P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 -P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 -P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 -8 -Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" -In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 -In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 -In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 -In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 -P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 -P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 -P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 -P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 -8 -Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" -In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 -In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 -In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 -In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 -P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 -P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 -P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 -P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 -8 -Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" -In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 -In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 -In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 -In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 -P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 -P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 -P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 -P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 -8 -Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" -In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 -In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 -In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 -In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 -P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 -P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 -P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 -P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 -8 -Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" -In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 -In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 -In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 -In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 -P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 -P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 -P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 -P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 -8 -Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" -In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 -In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 -In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 -In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 -P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 -P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 -P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 -P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 -8 -Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" -In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 -In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 -In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 -In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 -P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 -P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 -P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 -P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 -8 -Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" -In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 -In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 -In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 -In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 -P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 -P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 -P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 -P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 -8 -Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" -In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 -In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 -In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 -In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 -P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 -P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 -P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 -P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 -8 -Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" -In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 -In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 -In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 -In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 -P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 -P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 -P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 -P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 -8 -Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" -In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 -In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 -In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 -In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 -P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 -P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 -P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 -P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 -8 -Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" -In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 -In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 -In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 -In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 -P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 -P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 -P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 -P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 -8 -Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" -In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 -In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 -In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 -In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 -P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 -P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 -P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 -P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 -8 -Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" -In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 -In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 -In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 -In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 -P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 -P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 -P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 -P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 -8 -Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" -In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 -In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 -In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 -In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 -P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 -P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 -P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 -P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 -8 -Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" -In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 -In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 -In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 -In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 -P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 -P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 -P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 -P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 -8 -Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" -In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 -In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 -In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 -In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 -P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 -P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 -P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 -P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 -8 -Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" -In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 -In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 -In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 -In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 -P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 -P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 -P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 -P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 -8 -Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" -In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 -In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 -In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 -In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 -P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 -P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 -P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 -P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 -8 -Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" -In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 -In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 -In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 -In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 -P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 -P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 -P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 -P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 -8 -Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" -In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 -In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 -In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 -In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 -P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 -P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 -P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 -P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 -8 -Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" -In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 -In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 -In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 -In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 -P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 -P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 -P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 -P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 -8 -Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" -In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 -In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 -In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 -In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 -P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 -P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 -P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 -P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 -8 -Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" -In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 -In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 -In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 -In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 -P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 -P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 -P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 -P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 -8 -Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" -In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 -In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 -In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 -In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 -P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 -P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 -P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 -P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 -8 -Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" -In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 -In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 -In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 -In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 -P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 -P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 -P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 -P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 -8 -Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" -In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 -In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 -In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 -In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 -P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 -P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 -P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 -P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 -8 -Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" -In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 -In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 -In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 -In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 -P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 -P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 -P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 -P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 -8 -Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" -In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 -In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 -In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 -In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 -P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 -P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 -P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 -P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 -8 -Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" -In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 -In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 -In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 -In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 -P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 -P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 -P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 -P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 -8 -Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" -In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 -In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 -In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 -In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 -P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 -P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 -P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 -P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 -8 -Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" -In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 -In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 -In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 -In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 -P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 -P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 -P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 -P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 -8 -Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" -In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 -In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 -In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 -In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 -P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 -P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 -P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 -P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 -8 -Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" -In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 -In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 -In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 -In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 -P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 -P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 -P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 -P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 -8 -Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" -In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 -In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 -In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 -In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 -P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 -P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 -P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 -P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 -8 -Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" -In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 -In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 -In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 -In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 -P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 -P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 -P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 -P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 -8 -Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" -In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 -In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 -In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 -In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 -P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 -P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 -P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 -P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 -8 -Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" -In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 -In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 -In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 -In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 -P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 -P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 -P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 -P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 -8 -Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" -In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 -In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 -In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 -In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 -P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 -P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 -P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 -P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 -8 -Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" -In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 -In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 -In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 -In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 -P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 -P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 -P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 -P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 -8 -Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" -In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 -In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 -In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 -In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 -P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 -P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 -P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 -P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 -8 -Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" -In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 -In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 -In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 -In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 -P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 -P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 -P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 -P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 -8 -Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" -In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 -In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 -In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 -In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 -P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 -P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 -P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 -P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 -8 -Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" -In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 -In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 -In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 -In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 -P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 -P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 -P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 -P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 -8 -Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" -In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 -In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 -In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 -In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 -P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 -P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 -P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 -P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 -8 -Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" -In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 -In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 -In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 -In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 -P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 -P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 -P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 -P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 -8 -Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" -In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 -In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 -In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 -In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 -P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 -P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 -P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 -P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 -8 -Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" -In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 -In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 -In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 -In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 -P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 -P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 -P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 -P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 -8 -Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" -In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 -In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 -In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 -In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 -P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 -P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 -P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 -P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 -8 -Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" -In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 -In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 -In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 -In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 -P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 -P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 -P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 -P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 -8 -Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" -In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 -In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 -In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 -In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 -P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 -P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 -P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 -P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 -8 -Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" -In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 -In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 -In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 -In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 -P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 -P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 -P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 -P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 -8 -Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" -In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 -In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 -In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 -In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 -P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 -P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 -P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 -P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 -8 -Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" -In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 -In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 -In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 -In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 -P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 -P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 -P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 -P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 -8 -Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" -In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 -In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 -In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 -In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 -P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 -P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 -P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 -P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 -8 -Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" -In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 -In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 -In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 -In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 -P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 -P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 -P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 -P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 -8 -Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" -In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 -In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 -In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 -In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 -P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 -P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 -P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 -P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 -8 -Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" -In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 -In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 -In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 -In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 -P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 -P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 -P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 -P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 -8 -Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" -In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 -In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 -In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 -In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 -P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 -P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 -P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 -P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 -8 -Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" -In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 -In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 -In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 -In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 -P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 -P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 -P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 -P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 -8 -Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" -In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 -In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 -In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 -In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 -P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 -P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 -P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 -P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 -8 -Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" -In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 -In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 -In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 -In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 -P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 -P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 -P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 -P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 -8 -Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" -In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 -In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 -In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 -In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 -P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 -P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 -P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 -P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 -8 -Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" -In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 -In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 -In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 -In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 -P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 -P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 -P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 -P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 -8 -Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" -In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 -In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 -In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 -In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 -P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 -P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 -P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 -P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 -8 -Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" -In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 -In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 -In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 -In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 -P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 -P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 -P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 -P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 -8 -Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" -In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 -In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 -In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 -In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 -P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 -P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 -P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 -P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 -8 -Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" -In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 -In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 -In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 -In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 -P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 -P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 -P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 -P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 -8 -Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" -In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 -In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 -In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 -In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 -P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 -P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 -P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 -P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 -8 -Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" -In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 -In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 -In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 -In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 -P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 -P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 -P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 -P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 -8 -Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" -In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 -In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 -In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 -In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 -P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 -P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 -P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 -P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 -8 -Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" -In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 -In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 -In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 -In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 -P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 -P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 -P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 -P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 -8 -Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" -In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 -In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 -In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 -In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 -P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 -P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 -P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 -P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 -8 -Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" -In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 -In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 -In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 -In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 -P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 -P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 -P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 -P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 -8 -Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" -In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 -In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 -In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 -In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 -P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 -P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 -P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 -P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 -8 -Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" -In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 -In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 -In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 -In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 -P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 -P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 -P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 -P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 -8 -Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" -In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 -In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 -In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 -In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 -P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 -P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 -P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 -P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 -8 -Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" -In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 -In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 -In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 -In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 -P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 -P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 -P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 -P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 -8 -Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" -In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 -In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 -In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 -In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 -P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 -P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 -P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 -P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 -8 -Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" -In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 -In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 -In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 -In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 -P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 -P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 -P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 -P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 -8 -Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" -In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 -In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 -In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 -In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 -P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 -P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 -P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 -P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 -8 -Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" -In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 -In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 -In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 -In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 -P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 -P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 -P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 -P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 -8 -Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" -In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 -In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 -In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 -In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 -P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 -P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 -P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 -P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 -8 -Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" -In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 -In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 -In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 -In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 -P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 -P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 -P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 -P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 -8 -Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" -In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 -In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 -In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 -In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 -P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 -P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 -P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 -P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 -8 -Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" -In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 -In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 -In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 -In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 -P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 -P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 -P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 -P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 -8 -Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" -In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 -In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 -In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 -In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 -P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 -P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 -P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 -P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 -8 -Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" -In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 -In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 -In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 -In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 -P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 -P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 -P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 -P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 -8 -Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" -In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 -In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 -In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 -In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 -P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 -P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 -P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 -P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 -8 -Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" -In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 -In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 -In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 -In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 -P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 -P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 -P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 -P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 -8 -Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" -In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 -In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 -In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 -In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 -P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 -P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 -P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 -P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 -8 -Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" -In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 -In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 -In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 -In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 -P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 -P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 -P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 -P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 -8 -Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" -In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 -In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 -In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 -In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 -P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 -P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 -P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 -P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 -8 -Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" -In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 -In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 -In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 -In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 -P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 -P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 -P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 -P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 -8 -Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" -In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 -In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 -In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 -In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 -P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 -P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 -P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 -P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 -8 -Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" -In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 -In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 -In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 -In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 -P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 -P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 -P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 -P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 -8 -Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" -In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 -In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 -In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 -In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 -P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 -P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 -P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 -P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 -8 -Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" -In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 -In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 -In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 -In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 -P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 -P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 -P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 -P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 -8 -Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" -In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 -In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 -In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 -In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 -P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 -P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 -P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 -P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 -8 -Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" -In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 -In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 -In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 -In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 -P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 -P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 -P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 -P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 -8 -Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" -In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 -In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 -In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 -In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 -P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 -P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 -P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 -P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 -8 -Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" -In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 -In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 -In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 -In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 -P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 -P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 -P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 -P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 -8 -Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" -In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 -In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 -In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 -In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 -P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 -P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 -P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 -P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 -8 -Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" -In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 -In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 -In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 -In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 -P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 -P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 -P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 -P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 -8 -Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" -In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 -In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 -In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 -In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 -P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 -P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 -P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 -P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 -8 -Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" -In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 -In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 -In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 -In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 -P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 -P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 -P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 -P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 -8 -Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" -In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 -In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 -In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 -In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 -P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 -P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 -P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 -P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 -8 -Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" -In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 -In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 -In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 -In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 -P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 -P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 -P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 -P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 -8 -Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" -In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 -In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 -In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 -In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 -P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 -P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 -P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 -P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 -8 -Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" -In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 -In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 -In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 -In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 -P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 -P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 -P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 -P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 -8 -Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" -In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 -In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 -In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 -In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 -P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 -P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 -P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 -P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 -8 -Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" -In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 -In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 -In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 -In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 -P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 -P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 -P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 -P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 -8 -Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" -In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 -In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 -In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 -In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 -P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 -P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 -P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 -P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 -8 -Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" -In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 -In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 -In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 -In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 -P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 -P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 -P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 -P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 -8 -Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" -In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 -In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 -In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 -In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 -P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 -P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 -P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 -P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 -8 -Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" -In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 -In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 -In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 -In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 -P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 -P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 -P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 -P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 -8 -Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" -In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 -In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 -In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 -In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 -P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 -P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 -P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 -P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 -8 -Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" -In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 -In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 -In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 -In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 -P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 -P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 -P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 -P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 -8 -Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" -In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 -In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 -In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 -In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 -P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 -P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 -P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 -P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 -8 -Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" -In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 -In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 -In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 -In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 -P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 -P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 -P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 -P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 -8 -Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" -In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 -In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 -In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 -In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 -P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 -P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 -P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 -P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 -8 -Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" -In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 -In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 -In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 -In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 -P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 -P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 -P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 -P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 -8 -Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" -In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 -In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 -In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 -In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 -P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 -P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 -P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 -P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 -8 -Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" -In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 -In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 -In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 -In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 -P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 -P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 -P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 -P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 -8 -Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" -In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 -In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 -In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 -In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 -P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 -P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 -P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 -P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 -8 -Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" -In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 -In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 -In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 -In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 -P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 -P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 -P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 -P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 -8 -Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" -In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 -In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 -In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 -In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 -P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 -P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 -P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 -P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 -8 -Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" -In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 -In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 -In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 -In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 -P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 -P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 -P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 -P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 -8 -Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" -In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 -In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 -In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 -In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 -P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 -P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 -P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 -P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 -8 -Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" -In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 -In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 -In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 -In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 -P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 -P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 -P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 -P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 -8 -Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" -In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 -In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 -In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 -In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 -P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 -P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 -P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 -P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 -8 -Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" -In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 -In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 -In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 -In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 -P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 -P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 -P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 -P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 -8 -Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" -In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 -In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 -In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 -In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 -P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 -P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 -P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 -P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 -8 -Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" -In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 -In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 -In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 -In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 -P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 -P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 -P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 -P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 -8 -Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" -In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 -In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 -In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 -In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 -P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 -P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 -P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 -P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 -8 -Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" -In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 -In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 -In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 -In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 -P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 -P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 -P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 -P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 -8 -Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" -In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 -In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 -In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 -In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 -P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 -P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 -P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 -P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 -8 -Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" -In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 -In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 -In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 -In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 -P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 -P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 -P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 -P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 -8 -Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" -In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 -In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 -In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 -In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 -P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 -P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 -P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 -P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 -8 -Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" -In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 -In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 -In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 -In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 -P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 -P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 -P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 -P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 -8 -Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" -In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 -In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 -In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 -In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 -P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 -P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 -P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 -P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 -8 -Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" -In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 -In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 -In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 -In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 -P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 -P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 -P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 -P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 -8 -Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" -In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 -In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 -In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 -In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 -P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 -P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 -P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 -P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 -8 -Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" -In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 -In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 -In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 -In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 -P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 -P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 -P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 -P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 -8 -Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" -In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 -In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 -In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 -In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 -P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 -P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 -P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 -P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 -8 -Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" -In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 -In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 -In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 -In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 -P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 -P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 -P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 -P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 -8 -Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" -In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 -In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 -In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 -In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 -P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 -P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 -P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 -P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 -8 -Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" -In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 -In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 -In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 -In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 -P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 -P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 -P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 -P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 -8 -Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" -In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 -In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 -In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 -In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 -P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 -P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 -P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 -P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 -8 -Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" -In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 -In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 -In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 -In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 -P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 -P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 -P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 -P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 -8 -Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" -In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 -In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 -In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 -In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 -P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 -P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 -P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 -P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 -8 -Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" -In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 -In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 -In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 -In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 -P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 -P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 -P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 -P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 -8 -Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" -In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 -In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 -In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 -In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 -P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 -P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 -P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 -P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 -8 -Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" -In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 -In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 -In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 -In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 -P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 -P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 -P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 -P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 -8 -Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" -In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 -In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 -In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 -In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 -P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 -P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 -P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 -P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 -8 -Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" -In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 -In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 -In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 -In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 -P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 -P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 -P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 -P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 -8 -Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" -In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 -In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 -In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 -In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 -P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 -P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 -P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 -P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 -8 -Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" -In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 -In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 -In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 -In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 -P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 -P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 -P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 -P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 -8 -Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" -In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 -In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 -In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 -In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 -P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 -P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 -P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 -P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 -8 -Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" -In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 -In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 -In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 -In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 -P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 -P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 -P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 -P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 -8 -Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" -In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 -In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 -In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 -In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 -P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 -P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 -P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 -P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 -8 -Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" -In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 -In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 -In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 -In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 -P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 -P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 -P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 -P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 -8 -Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" -In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 -In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 -In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 -In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 -P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 -P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 -P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 -P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 -8 -Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" -In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 -In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 -In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 -In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 -P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 -P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 -P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 -P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 -8 -Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" -In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 -In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 -In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 -In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 -P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 -P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 -P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 -P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 -8 -Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" -In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 -In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 -In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 -In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 -P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 -P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 -P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 -P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 -8 -Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" -In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 -In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 -In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 -In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 -P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 -P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 -P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 -P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 -8 -Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" -In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 -In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 -In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 -In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 -P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 -P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 -P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 -P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 -8 -Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" -In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 -In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 -In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 -In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 -P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 -P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 -P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 -P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 -8 -Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" -In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 -In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 -In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 -In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 -P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 -P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 -P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 -P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 -8 -Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" -In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 -In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 -In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 -In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 -P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 -P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 -P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 -P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 -8 -Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" -In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 -In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 -In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 -In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 -P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 -P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 -P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 -P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 -8 -Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" -In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 -In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 -In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 -In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 -P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 -P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 -P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 -P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 -8 -Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" -In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 -In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 -In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 -In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 -P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 -P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 -P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 -P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 -8 -Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" -In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 -In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 -In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 -In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 -P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 -P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 -P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 -P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 -8 -Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" -In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 -In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 -In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 -In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 -P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 -P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 -P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 -P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 -8 -Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" -In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 -In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 -In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 -In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 -P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 -P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 -P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 -P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 -8 -Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" -In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 -In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 -In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 -In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 -P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 -P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 -P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 -P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 -8 -Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" -In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 -In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 -In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 -In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 -P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 -P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 -P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 -P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 -8 -Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" -In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 -In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 -In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 -In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 -P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 -P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 -P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 -P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 -8 -Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" -In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 -In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 -In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 -In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 -P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 -P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 -P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 -P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 -8 -Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" -In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 -In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 -In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 -In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 -P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 -P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 -P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 -P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 -8 -Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" -In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 -In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 -In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 -In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 -P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 -P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 -P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 -P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 -8 -Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" -In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 -In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 -In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 -In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 -P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 -P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 -P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 -P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 -8 -Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" -In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 -In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 -In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 -In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 -P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 -P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 -P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 -P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 -8 -Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" -In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 -In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 -In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 -In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 -P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 -P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 -P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 -P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 -8 -Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" -In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 -In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 -In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 -In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 -P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 -P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 -P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 -P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 -8 -Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" -In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 -In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 -In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 -In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 -P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 -P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 -P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 -P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 -8 -Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" -In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 -In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 -In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 -In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 -P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 -P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 -P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 -P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 -8 -Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" -In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 -In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 -In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 -In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 -P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 -P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 -P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 -P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 -8 -Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" -In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 -In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 -In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 -In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 -P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 -P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 -P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 -P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 -8 -Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" -In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 -In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 -In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 -In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 -P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 -P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 -P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 -P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 -8 -Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" -In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 -In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 -In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 -In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 -P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 -P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 -P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 -P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 -8 -Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" -In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 -In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 -In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 -In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 -P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 -P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 -P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 -P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 -8 -Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" -In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 -In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 -In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 -In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 -P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 -P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 -P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 -P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 -8 -Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" -In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 -In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 -In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 -In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 -P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 -P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 -P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 -P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 -8 -Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" -In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 -In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 -In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 -In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 -P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 -P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 -P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 -P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 -8 -Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" -In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 -In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 -In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 -In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 -P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 -P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 -P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 -P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 -8 -Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" -In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 -In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 -In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 -In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 -P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 -P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 -P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 -P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 -8 -Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" -In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 -In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 -In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 -In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 -P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 -P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 -P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 -P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 -8 -Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" -In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 -In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 -In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 -In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 -P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 -P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 -P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 -P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 -8 -Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" -In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 -In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 -In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 -In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 -P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 -P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 -P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 -P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 -8 -Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" -In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 -In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 -In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 -In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 -P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 -P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 -P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 -P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 -8 -Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" -In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 -In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 -In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 -In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 -P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 -P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 -P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 -P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 -8 -Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" -In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 -In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 -In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 -In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 -P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 -P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 -P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 -P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 -8 -Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" -In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 -In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 -In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 -In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 -P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 -P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 -P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 -P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 -8 -Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" -In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 -In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 -In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 -In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 -P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 -P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 -P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 -P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 -8 -Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" -In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 -In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 -In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 -In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 -P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 -P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 -P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 -P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 -8 -Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" -In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 -In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 -In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 -In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 -P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 -P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 -P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 -P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 -8 -Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" -In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 -In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 -In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 -In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 -P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 -P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 -P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 -P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 -8 -Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" -In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 -In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 -In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 -In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 -P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 -P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 -P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 -P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 -8 -Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" -In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 -In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 -In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 -In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 -P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 -P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 -P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 -P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 -8 -Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" -In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 -In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 -In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 -In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 -P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 -P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 -P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 -P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 -8 -Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" -In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 -In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 -In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 -In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 -P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 -P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 -P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 -P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 -8 -Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" -In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 -In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 -In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 -In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 -P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 -P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 -P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 -P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 -8 -Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" -In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 -In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 -In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 -In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 -P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 -P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 -P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 -P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 -8 -Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" -In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 -In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 -In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 -In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 -P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 -P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 -P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 -P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 -8 -Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" -In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 -In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 -In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 -In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 -P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 -P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 -P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 -P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 -8 -Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" -In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 -In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 -In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 -In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 -P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 -P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 -P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 -P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 -8 -Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" -In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 -In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 -In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 -In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 -P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 -P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 -P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 -P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 -8 -Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" -In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 -In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 -In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 -In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 -P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 -P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 -P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 -P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 -8 -Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" -In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 -In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 -In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 -In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 -P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 -P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 -P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 -P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 -8 -Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" -In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 -In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 -In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 -In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 -P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 -P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 -P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 -P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 -8 -Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" -In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 -In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 -In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 -In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 -P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 -P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 -P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 -P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 -8 -Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" -In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 -In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 -In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 -In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 -P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 -P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 -P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 -P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 -8 -Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" -In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 -In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 -In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 -In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 -P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 -P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 -P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 -P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 -8 -Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" -In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 -In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 -In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 -In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 -P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 -P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 -P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 -P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 -8 -Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" -In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 -In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 -In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 -In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 -P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 -P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 -P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 -P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 -8 -Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" -In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 -In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 -In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 -In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 -P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 -P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 -P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 -P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 -8 -Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" -In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 -In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 -In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 -In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 -P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 -P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 -P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 -P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 -8 -Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" -In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 -In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 -In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 -In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 -P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 -P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 -P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 -P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 -8 -Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" -In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 -In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 -In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 -In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 -P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 -P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 -P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 -P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 -8 -Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" -In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 -In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 -In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 -In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 -P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 -P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 -P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 -P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 -8 -Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" -In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 -In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 -In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 -In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 -P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 -P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 -P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 -P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 -8 -Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" -In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 -In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 -In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 -In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 -P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 -P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 -P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 -P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 -8 -Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" -In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 -In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 -In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 -In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 -P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 -P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 -P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 -P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 -8 -Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" -In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 -In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 -In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 -In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 -P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 -P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 -P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 -P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 -8 -Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" -In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 -In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 -In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 -In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 -P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 -P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 -P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 -P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 -8 -Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" -In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 -In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 -In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 -In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 -P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 -P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 -P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 -P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 -8 -Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" -In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 -In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 -In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 -In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 -P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 -P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 -P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 -P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 -8 -Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" -In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 -In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 -In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 -In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 -P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 -P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 -P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 -P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 -8 -Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" -In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 -In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 -In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 -In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 -P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 -P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 -P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 -P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 -8 -Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" -In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 -In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 -In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 -In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 -P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 -P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 -P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 -P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 -8 -Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" -In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 -In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 -In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 -In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 -P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 -P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 -P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 -P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 -8 -Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" -In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 -In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 -In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 -In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 -P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 -P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 -P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 -P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 -8 -Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" -In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 -In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 -In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 -In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 -P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 -P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 -P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 -P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 -8 -Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" -In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 -In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 -In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 -In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 -P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 -P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 -P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 -P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 -8 -Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" -In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 -In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 -In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 -In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 -P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 -P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 -P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 -P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 -8 -Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" -In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 -In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 -In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 -In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 -P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 -P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 -P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 -P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 -8 -Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" -In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 -In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 -In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 -In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 -P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 -P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 -P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 -P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 -8 -Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" -In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 -In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 -In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 -In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 -P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 -P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 -P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 -P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 -8 -Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" -In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 -In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 -In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 -In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 -P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 -P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 -P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 -P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 -8 -Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" -In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 -In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 -In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 -In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 -P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 -P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 -P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 -P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 -8 -Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" -In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 -In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 -In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 -In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 -P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 -P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 -P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 -P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 -8 -Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" -In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 -In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 -In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 -In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 -P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 -P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 -P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 -P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 -8 -Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" -In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 -In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 -In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 -In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 -P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 -P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 -P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 -P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 -8 -Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" -In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 -In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 -In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 -In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 -P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 -P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 -P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 -P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 -8 -Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" -In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 -In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 -In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 -In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 -P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 -P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 -P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 -P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 -8 -Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" -In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 -In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 -In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 -In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 -P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 -P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 -P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 -P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 -8 -Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" -In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 -In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 -In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 -In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 -P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 -P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 -P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 -P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 -8 -Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" -In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 -In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 -In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 -In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 -P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 -P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 -P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 -P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 -8 -Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" -In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 -In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 -In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 -In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 -P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 -P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 -P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 -P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 -8 -Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" -In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 -In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 -In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 -In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 -P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 -P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 -P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 -P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 -8 -Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" -In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 -In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 -In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 -In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 -P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 -P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 -P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 -P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 -8 -Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" -In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 -In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 -In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 -In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 -P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 -P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 -P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 -P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 -8 -Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" -In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 -In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 -In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 -In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 -P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 -P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 -P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 -P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 -8 -Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" -In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 -In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 -In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 -In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 -P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 -P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 -P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 -P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 -8 -Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" -In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 -In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 -In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 -In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 -P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 -P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 -P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 -P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 -8 -Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" -In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 -In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 -In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 -In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 -P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 -P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 -P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 -P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 -8 -Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" -In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 -In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 -In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 -In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 -P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 -P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 -P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 -P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 -8 -Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" -In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 -In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 -In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 -In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 -P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 -P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 -P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 -P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 -8 -Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" -In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 -In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 -In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 -In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 -P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 -P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 -P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 -P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 -8 -Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" -In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 -In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 -In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 -In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 -P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 -P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 -P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 -P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 -8 -Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" -In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 -In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 -In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 -In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 -P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 -P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 -P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 -P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 -8 -Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" -In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 -In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 -In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 -In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 -P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 -P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 -P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 -P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 -8 -Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" -In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 -In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 -In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 -In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 -P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 -P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 -P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 -P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 -8 -Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" -In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 -In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 -In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 -In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 -P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 -P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 -P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 -P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 -8 -Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" -In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 -In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 -In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 -In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 -P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 -P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 -P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 -P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 -8 -Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" -In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 -In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 -In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 -In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 -P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 -P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 -P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 -P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 -8 -Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" -In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 -In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 -In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 -In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 -P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 -P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 -P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 -P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 -8 -Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" -In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 -In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 -In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 -In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 -P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 -P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 -P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 -P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 -8 -Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" -In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 -In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 -In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 -In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 -P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 -P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 -P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 -P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 -8 -Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" -In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 -In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 -In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 -In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 -P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 -P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 -P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 -P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 -8 -Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" -In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 -In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 -In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 -In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 -P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 -P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 -P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 -P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 -8 -Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" -In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 -In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 -In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 -In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 -P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 -P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 -P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 -P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 -8 -Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" -In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 -In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 -In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 -In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 -P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 -P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 -P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 -P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 -8 -Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" -In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 -In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 -In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 -In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 -P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 -P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 -P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 -P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 -8 -Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" -In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 -In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 -In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 -In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 -P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 -P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 -P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 -P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 -8 -Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" -In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 -In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 -In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 -In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 -P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 -P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 -P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 -P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 -8 -Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" -In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 -In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 -In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 -In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 -P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 -P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 -P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 -P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 -8 -Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" -In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 -In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 -In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 -In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 -P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 -P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 -P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 -P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 -8 -Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" -In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 -In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 -In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 -In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 -P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 -P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 -P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 -P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 -8 -Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" -In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 -In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 -In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 -In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 -P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 -P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 -P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 -P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 -8 -Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" -In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 -In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 -In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 -In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 -P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 -P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 -P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 -P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 -8 -Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" -In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 -In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 -In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 -In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 -P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 -P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 -P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 -P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 -8 -Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" -In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 -In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 -In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 -In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 -P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 -P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 -P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 -P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 -8 -Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" -In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 -In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 -In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 -In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 -P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 -P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 -P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 -P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 -8 -Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" -In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 -In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 -In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 -In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 -P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 -P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 -P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 -P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 -8 -Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" -In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 -In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 -In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 -In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 -P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 -P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 -P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 -P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 -8 -Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" -In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 -In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 -In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 -In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 -P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 -P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 -P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 -P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 -8 -Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" -In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 -In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 -In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 -In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 -P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 -P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 -P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 -P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 -8 -Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" -In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 -In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 -In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 -In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 -P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 -P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 -P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 -P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 -8 -Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" -In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 -In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 -In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 -In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 -P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 -P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 -P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 -P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 -8 -Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" -In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 -In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 -In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 -In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 -P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 -P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 -P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 -P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 -8 -Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" -In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 -In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 -In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 -In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 -P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 -P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 -P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 -P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 -8 -Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" -In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 -In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 -In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 -In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 -P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 -P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 -P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 -P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 -8 -Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" -In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 -In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 -In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 -In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 -P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 -P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 -P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 -P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 -8 -Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" -In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 -In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 -In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 -In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 -P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 -P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 -P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 -P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 -8 -Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" -In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 -In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 -In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 -In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 -P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 -P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 -P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 -P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 -8 -Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" -In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 -In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 -In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 -In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 -P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 -P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 -P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 -P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 -8 -Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" -In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 -In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 -In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 -In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 -P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 -P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 -P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 -P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 -8 -Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" -In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 -In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 -In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 -In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 -P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 -P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 -P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 -P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 -8 -Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" -In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 -In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 -In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 -In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 -P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 -P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 -P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 -P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 -8 -Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" -In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 -In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 -In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 -In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 -P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 -P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 -P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 -P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 -8 -Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" -In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 -In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 -In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 -In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 -P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 -P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 -P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 -P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 -8 -Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" -In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 -In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 -In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 -In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 -P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 -P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 -P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 -P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 -8 -Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" -In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 -In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 -In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 -In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 -P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 -P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 -P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 -P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 -8 -Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" -In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 -In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 -In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 -In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 -P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 -P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 -P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 -P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 -8 -Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" -In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 -In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 -In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 -In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 -P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 -P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 -P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 -P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 -8 -Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" -In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 -In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 -In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 -In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 -P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 -P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 -P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 -P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 -8 -Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" -In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 -In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 -In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 -In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 -P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 -P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 -P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 -P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz deleted file mode 100644 index bbca91c6c6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz +++ /dev/null @@ -1,1630 +0,0 @@ -8 -Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 -In 0.0 2.96056 2.86076 -0.0 0.0 0.0 -In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 -P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 -P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 -P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 -P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 -8 -Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 -In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 -In 2.93652 3.26127 0.0 0.0 -0.0 0.0 -P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 -P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 -P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 -P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 -8 -Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 -In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 -In 3.01839 3.13526 0.0 0.0 0.0 0.0 -P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 -P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 -P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 -P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 -8 -Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 -In 0.0 2.96772 2.99257 0.0 0.0 0.0 -In 3.06266 2.96772 0.0 0.0 0.0 0.0 -P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 -P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 -P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 -P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 -8 -Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 -In 0.0 3.25272 3.04859 0.0 0.0 -0.0 -In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 -P 1.28109 1.62636 4.57288 0.0 0.0 0.0 -P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 -P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 -P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 -8 -Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 -In 0.0 3.24217 2.62248 0.0 -0.0 0.0 -In 2.97878 3.24217 0.0 0.0 0.0 -0.0 -P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 -P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 -P 1.48939 4.86326 1.31124 0.0 0.0 0.0 -P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 -8 -Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 -In 0.0 2.7522 2.95633 0.0 0.0 0.0 -In 2.56473 2.7522 0.0 0.0 0.0 -0.0 -P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 -P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 -P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 -P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 -8 -Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 -In 0.0 2.88549 3.11522 0.0 0.0 -0.0 -In 2.9441 2.88549 0.0 0.0 -0.0 0.0 -P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 -P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 -P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 -P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 -8 -Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.81126 0.0 2.98147 0.0 0.0 0.0 -In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 -In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 -P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 -P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 -P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 -P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 -8 -Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.85432 0.0 2.92306 -0.0 0.0 0.0 -In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 -In 2.85432 2.93805 0.0 0.0 -0.0 0.0 -P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 -P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 -P 1.42716 4.40707 1.46153 0.0 0.0 0.0 -P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 -8 -Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 -In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 -In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 -P 1.31038 1.51088 4.2108 0.0 0.0 0.0 -P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 -P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 -P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 -8 -Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.17332 0.0 2.87341 0.0 0.0 -0.0 -In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 -In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 -P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 -P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 -P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 -P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 -8 -Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 -In 0.0 2.8344 2.60792 -0.0 0.0 0.0 -In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 -P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 -P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 -P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 -P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 -8 -Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.77265 0.0 2.94201 0.0 -0.0 0.0 -In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 -In 2.77265 2.83382 0.0 0.0 -0.0 0.0 -P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 -P 4.15897 1.41691 1.471 -0.0 0.0 0.0 -P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 -P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 -8 -Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 -In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 -In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 -P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 -P 4.78105 1.43636 1.2917 0.0 0.0 0.0 -P 1.59368 4.30907 1.2917 0.0 0.0 0.0 -P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 -8 -Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65486 0.0 2.97722 0.0 0.0 -0.0 -In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 -In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 -P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 -P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 -P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 -P 3.98229 4.44718 4.46583 0.0 0.0 0.0 -8 -Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.85185 0.0 3.02935 0.0 -0.0 0.0 -In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 -In 2.85185 3.06072 0.0 0.0 -0.0 0.0 -P 1.42593 1.53036 4.54403 0.0 0.0 0.0 -P 4.27778 1.53036 1.51468 0.0 0.0 0.0 -P 1.42593 4.59107 1.51468 0.0 0.0 0.0 -P 4.27778 4.59107 4.54403 0.0 0.0 0.0 -8 -Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 -In 0.0 3.08323 2.60315 -0.0 0.0 0.0 -In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 -P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 -P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 -P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 -P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 -8 -Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.166 0.0 3.10985 -0.0 -0.0 0.0 -In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 -In 3.166 2.57627 0.0 0.0 0.0 -0.0 -P 1.583 1.28814 4.66477 0.0 0.0 0.0 -P 4.74901 1.28814 1.55492 0.0 0.0 0.0 -P 1.583 3.86441 1.55492 0.0 0.0 0.0 -P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 -8 -Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55872 0.0 2.95302 0.0 0.0 -0.0 -In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 -In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 -P 1.27936 1.49671 4.42953 0.0 0.0 0.0 -P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 -P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 -P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 -8 -Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.90648 0.0 3.05249 0.0 0.0 0.0 -In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 -In 2.90648 3.12398 0.0 0.0 0.0 0.0 -P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 -P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 -P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 -P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 -8 -Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 -In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 -In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 -P 1.30651 1.57862 4.50744 0.0 0.0 0.0 -P 3.91953 1.57862 1.50248 0.0 0.0 0.0 -P 1.30651 4.73587 1.50248 0.0 0.0 0.0 -P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 -8 -Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 -In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 -In 3.07708 3.01527 0.0 0.0 -0.0 0.0 -P 1.53854 1.50764 3.85999 0.0 0.0 0.0 -P 4.61562 1.50764 1.28666 0.0 0.0 0.0 -P 1.53854 4.52291 1.28666 0.0 0.0 0.0 -P 4.61562 4.52291 3.85999 0.0 0.0 0.0 -8 -Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 -In 0.0 2.57747 3.21081 0.0 0.0 0.0 -In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 -P 1.3347 1.28873 4.81621 0.0 0.0 0.0 -P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 -P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 -P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 -8 -Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 -In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 -In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 -P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 -P 4.40532 1.37959 1.27886 0.0 0.0 0.0 -P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 -P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 -8 -Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 -In 0.0 3.13578 2.74364 0.0 -0.0 0.0 -In 2.84549 3.13578 0.0 0.0 0.0 -0.0 -P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 -P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 -P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 -P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 -8 -Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 -In 0.0 2.67306 2.56994 0.0 -0.0 0.0 -In 3.08002 2.67306 0.0 0.0 -0.0 0.0 -P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 -P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 -P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 -P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 -8 -Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84382 0.0 2.75516 -0.0 0.0 0.0 -In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 -In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 -P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 -P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 -P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 -P 4.26573 3.90462 4.13274 0.0 0.0 0.0 -8 -Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.60296 0.0 2.99484 0.0 0.0 -0.0 -In 0.0 3.01642 2.99484 0.0 0.0 -0.0 -In 2.60296 3.01642 0.0 0.0 -0.0 0.0 -P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 -P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 -P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 -P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 -8 -Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 -In 0.0 2.68011 2.81609 0.0 0.0 0.0 -In 2.70859 2.68011 0.0 0.0 0.0 0.0 -P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 -P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 -P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 -P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 -8 -Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.01791 0.0 3.09265 0.0 -0.0 0.0 -In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 -In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 -P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 -P 4.52687 1.48074 1.54632 0.0 0.0 0.0 -P 1.50896 4.44221 1.54632 0.0 0.0 0.0 -P 4.52687 4.44221 4.63897 0.0 0.0 0.0 -8 -Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 -In 0.0 3.04762 3.0612 0.0 -0.0 0.0 -In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 -P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 -P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 -P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 -P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 -8 -Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6703 0.0 3.21821 0.0 0.0 -0.0 -In 0.0 2.8225 3.21821 0.0 0.0 -0.0 -In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 -P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 -P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 -P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 -P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 -8 -Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 -In 0.0 2.78911 3.19157 -0.0 0.0 0.0 -In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 -P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 -P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 -P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 -P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 -8 -Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04439 0.0 2.86965 0.0 0.0 -0.0 -In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 -In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 -P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 -P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 -P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 -P 4.56659 4.74441 4.30447 0.0 0.0 0.0 -8 -Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 -In 0.0 2.72424 2.93686 -0.0 0.0 0.0 -In 3.16328 2.72424 0.0 0.0 0.0 0.0 -P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 -P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 -P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 -P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 -8 -Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 -In 0.0 3.09553 3.2117 0.0 0.0 0.0 -In 3.09749 3.09553 0.0 0.0 -0.0 0.0 -P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 -P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 -P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 -P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 -8 -Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 -In 0.0 2.77191 2.77851 0.0 -0.0 0.0 -In 3.25181 2.77191 0.0 -0.0 0.0 0.0 -P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 -P 4.87771 1.38596 1.38926 0.0 0.0 0.0 -P 1.6259 4.15787 1.38926 0.0 0.0 0.0 -P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 -8 -Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.54221 0.0 2.54895 -0.0 0.0 0.0 -In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 -In 2.54221 2.73707 0.0 0.0 0.0 -0.0 -P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 -P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 -P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 -P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 -8 -Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 -In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 -In 3.12146 2.80384 0.0 0.0 0.0 0.0 -P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 -P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 -P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 -P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 -8 -Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 -In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 -In 3.0126 2.58834 0.0 0.0 0.0 0.0 -P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 -P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 -P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 -P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 -8 -Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.02369 0.0 2.63254 0.0 0.0 0.0 -In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 -In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 -P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 -P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 -P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 -P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 -8 -Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 -In 0.0 2.66043 3.19826 -0.0 0.0 0.0 -In 2.99259 2.66043 0.0 -0.0 0.0 0.0 -P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 -P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 -P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 -P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 -8 -Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.069 0.0 3.24074 0.0 0.0 0.0 -In 0.0 2.78827 3.24074 0.0 0.0 -0.0 -In 3.069 2.78827 0.0 0.0 -0.0 -0.0 -P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 -P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 -P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 -P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 -8 -Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 -In 0.0 2.81789 2.55263 -0.0 0.0 0.0 -In 2.59002 2.81789 0.0 0.0 0.0 -0.0 -P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 -P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 -P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 -P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 -8 -Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.91687 0.0 2.66286 0.0 0.0 0.0 -In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 -In 2.91687 2.91067 0.0 0.0 0.0 0.0 -P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 -P 4.3753 1.45533 1.33143 0.0 0.0 0.0 -P 1.45843 4.366 1.33143 -0.0 0.0 0.0 -P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 -8 -Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.58247 0.0 2.62128 0.0 -0.0 0.0 -In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 -In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 -P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 -P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 -P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 -P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 -8 -Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 -In 0.0 2.76104 3.21622 0.0 0.0 -0.0 -In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 -P 1.38748 1.38052 4.82432 0.0 0.0 0.0 -P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 -P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 -P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 -8 -Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 -In 0.0 2.67988 2.69974 0.0 0.0 -0.0 -In 2.99292 2.67988 0.0 -0.0 0.0 0.0 -P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 -P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 -P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 -P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 -8 -Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.80753 0.0 2.70911 0.0 0.0 0.0 -In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 -In 2.80753 2.79263 0.0 -0.0 0.0 0.0 -P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 -P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 -P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 -P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 -8 -Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 -In 0.0 2.84787 2.64362 -0.0 0.0 0.0 -In 3.09636 2.84787 0.0 -0.0 0.0 0.0 -P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 -P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 -P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 -P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 -8 -Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.21754 0.0 2.80772 0.0 -0.0 0.0 -In 0.0 3.20616 2.80772 0.0 -0.0 0.0 -In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 -P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 -P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 -P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 -P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 -8 -Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 -In 0.0 2.90649 2.66227 0.0 0.0 -0.0 -In 3.04161 2.90649 0.0 -0.0 0.0 0.0 -P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 -P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 -P 1.5208 4.35973 1.33114 0.0 0.0 0.0 -P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 -8 -Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 -In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 -In 2.69092 3.10399 0.0 -0.0 0.0 0.0 -P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 -P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 -P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 -P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 -8 -Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.58977 0.0 2.79483 0.0 0.0 -0.0 -In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 -In 2.58977 2.56154 0.0 -0.0 0.0 0.0 -P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 -P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 -P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 -P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 -8 -Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.63804 0.0 2.91177 0.0 0.0 -0.0 -In 0.0 2.758 2.91177 0.0 -0.0 0.0 -In 2.63804 2.758 0.0 0.0 -0.0 -0.0 -P 1.31902 1.379 4.36766 0.0 0.0 -0.0 -P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 -P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 -P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 -8 -Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.02865 0.0 3.24093 -0.0 0.0 0.0 -In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 -In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 -P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 -P 4.54297 1.42372 1.62047 0.0 0.0 0.0 -P 1.51432 4.27117 1.62047 0.0 0.0 0.0 -P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 -8 -Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.1051 0.0 2.90384 0.0 0.0 -0.0 -In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 -In 3.1051 2.92106 0.0 0.0 0.0 0.0 -P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 -P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 -P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 -P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 -8 -Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98845 0.0 2.61288 0.0 0.0 -0.0 -In 0.0 3.02636 2.61288 0.0 0.0 -0.0 -In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 -P 1.49423 1.51318 3.91932 0.0 0.0 0.0 -P 4.48268 1.51318 1.30644 0.0 0.0 0.0 -P 1.49423 4.53953 1.30644 0.0 0.0 0.0 -P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 -8 -Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.80557 0.0 3.16901 0.0 0.0 -0.0 -In 0.0 2.66027 3.16901 -0.0 0.0 0.0 -In 2.80557 2.66027 0.0 0.0 -0.0 0.0 -P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 -P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 -P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 -P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 -8 -Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 -In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 -In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 -P 1.30043 1.45598 4.10485 0.0 0.0 0.0 -P 3.90128 1.45598 1.36828 0.0 0.0 0.0 -P 1.30043 4.36794 1.36828 0.0 0.0 0.0 -P 3.90128 4.36794 4.10485 0.0 0.0 0.0 -8 -Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.81744 0.0 3.05175 0.0 0.0 0.0 -In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 -In 2.81744 3.24764 0.0 0.0 -0.0 0.0 -P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 -P 4.22616 1.62382 1.52587 0.0 0.0 0.0 -P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 -P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 -8 -Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.14078 0.0 3.20853 -0.0 0.0 0.0 -In 0.0 3.11698 3.20853 0.0 0.0 -0.0 -In 3.14078 3.11698 0.0 -0.0 0.0 0.0 -P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 -P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 -P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 -P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 -8 -Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 -In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 -In 2.7313 2.58404 0.0 0.0 0.0 0.0 -P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 -P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 -P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 -P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 -8 -Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 -In 0.0 2.92033 2.8963 -0.0 0.0 0.0 -In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 -P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 -P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 -P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 -P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 -8 -Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.04639 0.0 2.66015 0.0 0.0 0.0 -In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 -In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 -P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 -P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 -P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 -P 4.56958 4.01843 3.99022 0.0 0.0 0.0 -8 -Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 -In 0.0 2.96853 2.63041 0.0 -0.0 0.0 -In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 -P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 -P 3.94831 1.48427 1.3152 0.0 0.0 0.0 -P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 -P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 -8 -Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 -In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 -In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 -P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 -P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 -P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 -P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 -8 -Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.74481 0.0 3.0087 0.0 -0.0 0.0 -In 0.0 2.70812 3.0087 0.0 0.0 0.0 -In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 -P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 -P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 -P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 -P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 -8 -Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 -In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 -In 2.70938 2.81242 0.0 0.0 0.0 -0.0 -P 1.35469 1.40621 4.5802 0.0 0.0 0.0 -P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 -P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 -P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 -8 -Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.19533 0.0 2.99909 0.0 0.0 0.0 -In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 -In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 -P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 -P 4.793 1.39875 1.49955 0.0 0.0 -0.0 -P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 -P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 -8 -Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.62381 0.0 2.87331 -0.0 0.0 0.0 -In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 -In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 -P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 -P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 -P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 -P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 -8 -Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.7186 0.0 2.91368 0.0 0.0 0.0 -In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 -In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 -P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 -P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 -P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 -P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 -8 -Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.76024 0.0 2.73625 0.0 -0.0 0.0 -In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 -In 2.76024 2.91371 0.0 0.0 0.0 -0.0 -P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 -P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 -P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 -P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 -8 -Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 -In 0.0 2.74994 3.2318 -0.0 0.0 0.0 -In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 -P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 -P 3.85684 1.37497 1.6159 0.0 0.0 0.0 -P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 -P 3.85684 4.1249 4.84769 0.0 0.0 0.0 -8 -Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 -In 0.0 2.69351 3.02541 -0.0 0.0 0.0 -In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 -P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 -P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 -P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 -P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 -8 -Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 -In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 -In 3.06364 2.75577 0.0 0.0 -0.0 0.0 -P 1.53182 1.37789 3.96791 0.0 0.0 0.0 -P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 -P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 -P 4.59546 4.13366 3.96791 0.0 0.0 0.0 -8 -Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 -In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 -In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 -P 1.62809 1.38419 4.49232 0.0 0.0 0.0 -P 4.88426 1.38419 1.49744 0.0 0.0 0.0 -P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 -P 4.88426 4.15258 4.49232 0.0 0.0 0.0 -8 -Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.94075 0.0 2.68865 0.0 0.0 -0.0 -In 0.0 2.60907 2.68865 -0.0 0.0 0.0 -In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 -P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 -P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 -P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 -P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 -8 -Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.134 0.0 2.58881 0.0 0.0 0.0 -In 0.0 2.54401 2.58881 -0.0 0.0 0.0 -In 3.134 2.54401 0.0 0.0 -0.0 0.0 -P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 -P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 -P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 -P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 -8 -Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 -In 0.0 3.00628 3.01716 -0.0 0.0 0.0 -In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 -P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 -P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 -P 1.40482 4.50942 1.50858 0.0 0.0 0.0 -P 4.21446 4.50942 4.52573 0.0 0.0 0.0 -8 -Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.90083 0.0 2.6916 0.0 0.0 0.0 -In 0.0 3.13335 2.6916 -0.0 0.0 0.0 -In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 -P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 -P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 -P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 -P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 -8 -Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 -In 0.0 3.08935 3.01278 0.0 0.0 0.0 -In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 -P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 -P 3.92857 1.54467 1.50639 0.0 0.0 0.0 -P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 -P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 -8 -Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95606 0.0 3.04795 0.0 -0.0 0.0 -In 0.0 2.91381 3.04795 -0.0 0.0 0.0 -In 2.95606 2.91381 0.0 -0.0 0.0 0.0 -P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 -P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 -P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 -P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 -8 -Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 -In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 -In 3.11794 2.62045 0.0 0.0 -0.0 0.0 -P 1.55897 1.31022 4.0889 0.0 0.0 0.0 -P 4.67691 1.31022 1.36297 0.0 0.0 0.0 -P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 -P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 -8 -Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73821 0.0 3.02903 0.0 0.0 -0.0 -In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 -In 2.73821 3.25389 0.0 -0.0 0.0 0.0 -P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 -P 4.10732 1.62695 1.51451 0.0 0.0 0.0 -P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 -P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 -8 -Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 -In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 -In 3.12563 2.55497 0.0 0.0 0.0 -0.0 -P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 -P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 -P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 -P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 -8 -Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.00895 0.0 3.14415 0.0 0.0 -0.0 -In 0.0 3.07434 3.14415 -0.0 0.0 0.0 -In 3.00895 3.07434 0.0 0.0 0.0 0.0 -P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 -P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 -P 1.50448 4.61152 1.57207 0.0 0.0 0.0 -P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 -8 -Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.64876 0.0 3.127 -0.0 0.0 0.0 -In 0.0 2.68373 3.127 -0.0 0.0 0.0 -In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 -P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 -P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 -P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 -P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 -8 -Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 -In 0.0 3.0007 3.22546 0.0 -0.0 0.0 -In 2.70741 3.0007 0.0 -0.0 0.0 0.0 -P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 -P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 -P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 -P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 -8 -Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 -In 0.0 2.59892 2.90815 0.0 -0.0 0.0 -In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 -P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 -P 4.69842 1.29946 1.45407 0.0 0.0 0.0 -P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 -P 4.69842 3.89837 4.36222 0.0 0.0 0.0 -8 -Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.99881 0.0 2.72584 0.0 0.0 0.0 -In 0.0 3.23837 2.72584 0.0 -0.0 0.0 -In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 -P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 -P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 -P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 -P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 -8 -Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.70412 0.0 2.75611 0.0 -0.0 0.0 -In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 -In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 -P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 -P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 -P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 -P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 -8 -Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 -In 0.0 3.08114 2.55164 0.0 0.0 -0.0 -In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 -P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 -P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 -P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 -P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 -8 -Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 -In 0.0 2.98253 2.90098 0.0 0.0 0.0 -In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 -P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 -P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 -P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 -P 3.83412 4.47379 4.35147 0.0 0.0 0.0 -8 -Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 -In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 -In 2.99763 2.70471 0.0 0.0 0.0 0.0 -P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 -P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 -P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 -P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 -8 -Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 -In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 -In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 -P 1.30539 1.38371 4.11971 0.0 0.0 0.0 -P 3.91618 1.38371 1.37324 0.0 0.0 0.0 -P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 -P 3.91618 4.15113 4.11971 0.0 0.0 0.0 -8 -Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 -In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 -In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 -P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 -P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 -P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 -P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 -8 -Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68334 0.0 2.61891 0.0 -0.0 0.0 -In 0.0 3.12189 2.61891 0.0 -0.0 0.0 -In 2.68334 3.12189 0.0 -0.0 0.0 0.0 -P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 -P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 -P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 -P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 -8 -Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 -In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 -In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 -P 1.36521 1.62097 3.87786 0.0 0.0 0.0 -P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 -P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 -P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 -8 -Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.8735 0.0 2.83841 0.0 0.0 -0.0 -In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 -In 2.8735 3.19549 0.0 0.0 0.0 -0.0 -P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 -P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 -P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 -P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 -8 -Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 -In 0.0 2.83052 3.08106 0.0 0.0 -0.0 -In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 -P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 -P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 -P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 -P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 -8 -Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 -In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 -In 2.83428 2.70113 0.0 0.0 0.0 0.0 -P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 -P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 -P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 -P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 -8 -Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 -In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 -In 3.10554 2.7257 0.0 -0.0 0.0 0.0 -P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 -P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 -P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 -P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 -8 -Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.89481 0.0 2.78105 0.0 0.0 -0.0 -In 0.0 2.55723 2.78105 0.0 0.0 0.0 -In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 -P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 -P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 -P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 -P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 -8 -Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 -In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 -In 2.92104 2.57441 0.0 0.0 -0.0 0.0 -P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 -P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 -P 1.46052 3.86161 1.59506 0.0 0.0 0.0 -P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 -8 -Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 -In 0.0 2.55503 3.05186 0.0 0.0 -0.0 -In 2.71714 2.55503 0.0 -0.0 0.0 0.0 -P 1.35857 1.27752 4.57778 0.0 0.0 0.0 -P 4.07571 1.27752 1.52593 0.0 0.0 0.0 -P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 -P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 -8 -Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 -In 0.0 3.19836 3.01602 -0.0 0.0 0.0 -In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 -P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 -P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 -P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 -P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 -8 -Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.60148 0.0 2.76621 0.0 -0.0 0.0 -In 0.0 2.93372 2.76621 0.0 0.0 0.0 -In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 -P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 -P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 -P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 -P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 -8 -Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.80581 0.0 2.66742 -0.0 0.0 0.0 -In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 -In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 -P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 -P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 -P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 -P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 -8 -Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 -In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 -In 2.64072 2.54816 0.0 0.0 0.0 0.0 -P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 -P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 -P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 -P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 -8 -Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.59664 0.0 2.76366 0.0 -0.0 0.0 -In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 -In 2.59664 2.63128 0.0 0.0 -0.0 0.0 -P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 -P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 -P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 -P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 -8 -Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 -In 0.0 2.8697 2.56415 0.0 -0.0 0.0 -In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 -P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 -P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 -P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 -P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 -8 -Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.72189 0.0 2.65237 -0.0 0.0 0.0 -In 0.0 3.14267 2.65237 -0.0 0.0 0.0 -In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 -P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 -P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 -P 1.36094 4.714 1.32618 0.0 0.0 -0.0 -P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 -8 -Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 -In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 -In 3.06805 2.83638 0.0 0.0 0.0 0.0 -P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 -P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 -P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 -P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 -8 -Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.00221 0.0 2.86807 0.0 0.0 -0.0 -In 0.0 2.97763 2.86807 0.0 0.0 0.0 -In 3.00221 2.97763 0.0 0.0 -0.0 0.0 -P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 -P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 -P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 -P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 -8 -Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.78663 0.0 2.69718 0.0 0.0 -0.0 -In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 -In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 -P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 -P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 -P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 -P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 -8 -Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 -In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 -In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 -P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 -P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 -P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 -P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 -8 -Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.20121 0.0 2.92225 0.0 0.0 -0.0 -In 0.0 2.98243 2.92225 0.0 0.0 -0.0 -In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 -P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 -P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 -P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 -P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 -8 -Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.56874 0.0 3.2035 -0.0 0.0 0.0 -In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 -In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 -P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 -P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 -P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 -P 3.85311 4.5498 4.80525 0.0 0.0 0.0 -8 -Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1076 0.0 3.21814 0.0 0.0 0.0 -In 0.0 3.16028 3.21814 0.0 0.0 -0.0 -In 3.1076 3.16028 0.0 -0.0 0.0 0.0 -P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 -P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 -P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 -P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 -8 -Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 -In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 -In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 -P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 -P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 -P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 -P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 -8 -Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.19052 0.0 2.89812 0.0 0.0 -0.0 -In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 -In 3.19052 3.24819 0.0 0.0 0.0 0.0 -P 1.59526 1.62409 4.34717 0.0 0.0 0.0 -P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 -P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 -P 4.78578 4.87228 4.34717 0.0 0.0 0.0 -8 -Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.20285 0.0 3.24176 0.0 -0.0 0.0 -In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 -In 3.20285 3.12765 0.0 0.0 -0.0 0.0 -P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 -P 4.80428 1.56383 1.62088 0.0 0.0 0.0 -P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 -P 4.80428 4.69148 4.86264 0.0 0.0 0.0 -8 -Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 -In 0.0 3.17758 2.71189 0.0 -0.0 0.0 -In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 -P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 -P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 -P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 -P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 -8 -Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.68475 0.0 3.0316 0.0 0.0 -0.0 -In 0.0 2.73003 3.0316 -0.0 0.0 0.0 -In 2.68475 2.73003 0.0 0.0 -0.0 0.0 -P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 -P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 -P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 -P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 -8 -Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.53751 0.0 3.0778 -0.0 0.0 0.0 -In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 -In 2.53751 2.7632 0.0 0.0 0.0 0.0 -P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 -P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 -P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 -P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 -8 -Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 -In 0.0 3.03358 3.06768 -0.0 0.0 0.0 -In 3.24386 3.03358 0.0 0.0 0.0 0.0 -P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 -P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 -P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 -P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 -8 -Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 -In 0.0 3.17158 2.88123 0.0 0.0 0.0 -In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 -P 1.34202 1.58579 4.32185 0.0 0.0 0.0 -P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 -P 1.34202 4.75737 1.44062 0.0 0.0 0.0 -P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 -8 -Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.84942 0.0 2.77156 -0.0 0.0 0.0 -In 0.0 3.22744 2.77156 0.0 0.0 0.0 -In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 -P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 -P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 -P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 -P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 -8 -Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.02371 0.0 3.05679 0.0 0.0 0.0 -In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 -In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 -P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 -P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 -P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 -P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 -8 -Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 -In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 -In 2.76895 2.68151 0.0 0.0 0.0 -0.0 -P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 -P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 -P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 -P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 -8 -Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 -In 0.0 2.83352 3.12962 0.0 0.0 0.0 -In 2.68948 2.83352 0.0 0.0 -0.0 0.0 -P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 -P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 -P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 -P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 -8 -Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 -In 0.0 2.92709 2.7313 0.0 0.0 -0.0 -In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 -P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 -P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 -P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 -P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 -8 -Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.582 0.0 2.9014 0.0 -0.0 0.0 -In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 -In 2.582 3.06174 0.0 0.0 0.0 0.0 -P 1.291 1.53087 4.3521 -0.0 0.0 0.0 -P 3.873 1.53087 1.4507 -0.0 0.0 0.0 -P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 -P 3.873 4.59261 4.3521 -0.0 0.0 0.0 -8 -Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 -In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 -In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 -P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 -P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 -P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 -P 4.2197 4.81936 4.5033 0.0 0.0 0.0 -8 -Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 -In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 -In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 -P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 -P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 -P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 -P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 -8 -Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.7716 0.0 2.84456 -0.0 0.0 0.0 -In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 -In 2.7716 2.96372 0.0 0.0 -0.0 0.0 -P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 -P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 -P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 -P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 -8 -Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 -In 0.0 2.57235 2.92641 0.0 0.0 -0.0 -In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 -P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 -P 4.06367 1.28617 1.46321 0.0 0.0 0.0 -P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 -P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 -8 -Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 -In 0.0 2.56642 3.13373 0.0 0.0 0.0 -In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 -P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 -P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 -P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 -P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 -8 -Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 -In 0.0 2.91858 3.11203 -0.0 0.0 0.0 -In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 -P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 -P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 -P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 -P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 -8 -Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 -In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 -In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 -P 1.54599 1.47733 4.84291 0.0 0.0 0.0 -P 4.63798 1.47733 1.6143 0.0 0.0 0.0 -P 1.54599 4.432 1.6143 -0.0 0.0 0.0 -P 4.63798 4.432 4.84291 0.0 0.0 0.0 -8 -Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 -In 0.0 2.89812 2.72475 -0.0 0.0 0.0 -In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 -P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 -P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 -P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 -P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 -8 -Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 -In 0.0 3.09363 2.89653 0.0 0.0 -0.0 -In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 -P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 -P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 -P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 -P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 -8 -Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 -In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 -In 2.98458 3.12672 0.0 -0.0 0.0 0.0 -P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 -P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 -P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 -P 4.47686 4.69008 4.39165 0.0 0.0 0.0 -8 -Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.95191 0.0 2.7126 0.0 0.0 -0.0 -In 0.0 3.08972 2.7126 -0.0 0.0 0.0 -In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 -P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 -P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 -P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 -P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 -8 -Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62355 0.0 3.13257 -0.0 0.0 0.0 -In 0.0 3.08165 3.13257 0.0 -0.0 0.0 -In 2.62355 3.08165 0.0 -0.0 0.0 0.0 -P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 -P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 -P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 -P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 -8 -Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 -In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 -In 2.80229 2.84726 0.0 0.0 -0.0 0.0 -P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 -P 4.20344 1.42363 1.2689 0.0 0.0 0.0 -P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 -P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 -8 -Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 -In 0.0 3.01776 2.72366 -0.0 0.0 0.0 -In 2.92263 3.01776 0.0 0.0 -0.0 0.0 -P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 -P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 -P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 -P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 -8 -Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 -In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 -In 2.63984 2.68016 0.0 0.0 -0.0 0.0 -P 1.31992 1.34008 4.43997 0.0 0.0 0.0 -P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 -P 1.31992 4.02024 1.47999 0.0 0.0 0.0 -P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 -8 -Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 -In 0.0 2.64761 3.07928 0.0 0.0 0.0 -In 2.59196 2.64761 0.0 -0.0 0.0 0.0 -P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 -P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 -P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 -P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 -8 -Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 -In 0.0 3.12938 3.08753 0.0 -0.0 0.0 -In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 -P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 -P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 -P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 -P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 -8 -Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.8434 0.0 2.69139 -0.0 0.0 0.0 -In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 -In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 -P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 -P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 -P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 -P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 -8 -Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.2111 0.0 2.84468 0.0 0.0 0.0 -In 0.0 2.60518 2.84468 0.0 0.0 0.0 -In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 -P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 -P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 -P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 -P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 -8 -Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 -In 0.0 2.83933 2.85537 -0.0 0.0 0.0 -In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 -P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 -P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 -P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 -P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 -8 -Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.89584 0.0 2.82435 0.0 0.0 -0.0 -In 0.0 2.97111 2.82435 0.0 0.0 0.0 -In 2.89584 2.97111 0.0 0.0 -0.0 0.0 -P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 -P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 -P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 -P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 -8 -Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 -In 0.0 3.1818 2.78556 0.0 0.0 -0.0 -In 3.24157 3.1818 0.0 -0.0 0.0 0.0 -P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 -P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 -P 1.62079 4.7727 1.39278 0.0 0.0 0.0 -P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 -8 -Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73345 0.0 2.98654 -0.0 0.0 0.0 -In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 -In 2.73345 3.14206 0.0 0.0 0.0 0.0 -P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 -P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 -P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 -P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 -8 -Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.60409 0.0 3.1419 0.0 -0.0 0.0 -In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 -In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 -P 1.30205 1.47128 4.71285 0.0 0.0 0.0 -P 3.90614 1.47128 1.57095 0.0 0.0 0.0 -P 1.30205 4.41385 1.57095 0.0 0.0 0.0 -P 3.90614 4.41385 4.71285 0.0 0.0 0.0 -8 -Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95364 0.0 3.01839 0.0 0.0 -0.0 -In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 -In 2.95364 2.80197 0.0 0.0 0.0 -0.0 -P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 -P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 -P 1.47682 4.20295 1.50919 0.0 0.0 0.0 -P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 -8 -Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 -In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 -In 3.24577 2.95842 0.0 0.0 -0.0 0.0 -P 1.62289 1.47921 4.02922 0.0 0.0 0.0 -P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 -P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 -P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 -8 -Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.56271 0.0 2.94116 0.0 0.0 -0.0 -In 0.0 3.14598 2.94116 0.0 -0.0 0.0 -In 2.56271 3.14598 0.0 0.0 0.0 -0.0 -P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 -P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 -P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 -P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 -8 -Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 -In 0.0 2.70735 2.83455 0.0 0.0 -0.0 -In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 -P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 -P 4.87487 1.35367 1.41728 0.0 0.0 0.0 -P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 -P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz deleted file mode 100644 index 9899b2928c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz +++ /dev/null @@ -1,11772 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 -In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 -In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 -In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 -In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 -In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 -In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 -In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 -In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 -In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 -In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 -In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 -In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 -In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 -In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 -In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 -In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 -In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 -In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 -In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 -In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 -In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 -In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 -In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 -In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 -In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 -In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 -In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 -In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 -In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 -In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 -In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 -In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 -In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 -In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 -In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 -In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 -In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 -In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 -In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 -In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 -In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 -In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 -In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 -In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 -In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 -In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 -In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 -In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 -In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 -In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 -In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 -In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 -In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 -In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 -In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 -In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 -In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 -In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 -In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 -In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 -In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 -In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 -In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 -In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 -In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 -In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 -In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 -In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 -In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 -In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 -In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 -In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 -In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 -In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 -In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 -In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 -In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 -In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 -In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 -In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 -In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 -In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 -In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 -In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 -In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 -In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 -In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 -In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 -In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 -In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 -In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 -In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 -In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 -In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 -In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 -In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 -In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 -In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 -In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 -In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 -In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 -In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 -In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 -In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 -In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 -In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 -In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 -In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 -P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 -P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 -P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 -P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 -P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 -P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 -P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 -P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 -P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 -P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 -P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 -P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 -P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 -P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 -P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 -P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 -P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 -P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 -P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 -P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 -P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 -P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 -P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 -P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 -P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 -P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 -P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 -P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 -P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 -P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 -P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 -P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 -P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 -P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 -P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 -P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 -P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 -P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 -P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 -P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 -P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 -P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 -P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 -P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 -P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 -P 14.6433 8.78726 2.92065 0.005097 -0.004577 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-0.014627 0.010663 -In 4.3475 7.30022 13.22358 -0.014627 -0.008571 0.010663 -In 10.24062 4.35665 4.3519 0.016007 -0.017834 -0.0187 -In 4.35665 10.24062 4.3519 -0.017834 0.016007 -0.0187 -In 4.33487 4.33487 10.26475 0.00655 0.00655 -0.005594 -In 16.09835 10.25106 10.25208 0.001018 0.000458 0.003447 -In 10.25106 16.09835 10.25208 0.000458 0.001018 0.003447 -In 10.24906 10.24906 16.09724 0.000301 0.000301 0.000749 -In 16.09347 7.32484 7.32523 -0.003364 -0.002219 0.000884 -In 13.18065 13.18065 4.39 -0.00107 -0.00107 0.001077 -In 13.16223 4.39905 13.16694 -0.000141 0.000141 8.7e-5 -In 7.32484 16.09347 7.32523 -0.002219 -0.003364 0.000884 -In 7.31222 7.31222 16.09724 -0.000301 -0.000301 0.000749 -In 4.39905 13.16223 13.16694 0.000141 -0.000141 8.7e-5 -In 10.24437 7.3169 1.45456 0.002625 -0.002625 -0.000469 -In 7.3169 10.24437 1.45456 -0.002625 0.002625 -0.000469 -In 10.23644 1.46781 7.32523 0.002219 0.003364 0.000884 -In 7.31022 1.46292 10.25208 -0.000458 -0.001018 0.003447 -In 1.46781 10.23644 7.32523 0.003364 0.002219 0.000884 -In 1.46292 7.31022 10.25208 -0.001018 -0.000458 0.003447 -In 4.38062 4.38062 4.39 0.00107 0.00107 0.001077 -In 16.1063 13.17505 7.3208 -0.001813 3.8e-5 0.002565 -In 13.17505 16.1063 7.3208 3.8e-5 -0.001813 0.002565 -In 16.08671 7.31873 13.16345 0.001445 0.00063 0.000102 -In 13.17267 7.31641 16.0984 -0.003359 -0.005661 -0.004508 -In 7.31873 16.08671 13.16345 0.00063 0.001445 0.000102 -In 7.31641 13.17267 16.0984 -0.005661 -0.003359 -0.004508 -In 16.10542 10.24991 4.39432 -0.004371 0.006981 0.00419 -In 16.08423 4.39766 10.24442 -0.002271 0.002388 0.006658 -In 10.24991 16.10542 4.39432 0.006981 -0.004371 0.00419 -In 10.24487 4.3886 16.0984 0.005661 0.003359 -0.004508 -In 4.39766 16.08423 10.24442 0.002388 -0.002271 0.006658 -In 4.3886 10.24487 16.0984 0.003359 0.005661 -0.004508 -In 13.18895 10.25173 1.44174 -0.001607 0.00036 -0.000776 -In 10.25173 13.18895 1.44174 0.00036 -0.001607 -0.000776 -In 13.16362 1.47705 10.24442 -0.002388 0.002271 0.006658 -In 10.24254 1.47457 13.16345 -0.00063 -0.001445 0.000102 -In 1.47705 13.16362 10.24442 0.002271 -0.002388 0.006658 -In 1.47457 10.24254 13.16345 -0.001445 -0.00063 0.000102 -In 7.30954 4.37233 1.44174 -0.00036 0.001607 -0.000776 -In 7.31137 1.45585 4.39432 -0.006981 0.004371 0.00419 -In 4.37233 7.30954 1.44174 0.001607 -0.00036 -0.000776 -In 4.38623 1.45497 7.3208 -3.8e-5 0.001813 0.002565 -In 1.45585 7.31137 4.39432 0.004371 -0.006981 0.00419 -In 1.45497 4.38623 7.3208 0.001813 -3.8e-5 0.002565 -In 16.11535 13.18086 13.17725 -0.003586 -0.003799 -0.003457 -In 13.18086 16.11535 13.17725 -0.003799 -0.003586 -0.003457 -In 13.18938 13.18938 16.10955 -0.001936 -0.001936 -0.003987 -In 16.08541 4.39041 4.40408 0.000475 -0.001045 -0.001205 -In 4.39041 16.08541 4.40408 -0.001045 0.000475 -0.001205 -In 4.37189 4.37189 16.10955 0.001936 0.001936 -0.003987 -In 13.17109 4.39018 1.46407 -0.000697 0.000697 -0.000415 -In 13.17086 1.47586 4.40408 0.001045 -0.000475 -0.001205 -In 4.39018 13.17109 1.46407 0.000697 -0.000697 -0.000415 -In 1.47586 13.17086 4.40408 -0.000475 0.001045 -0.001205 -In 4.38041 1.44593 13.17725 0.003799 0.003586 -0.003457 -In 1.44593 4.38041 13.17725 0.003586 0.003799 -0.003457 -In 16.11617 16.11617 10.25111 -0.005725 -0.005725 -0.003888 -In 16.12321 10.25242 16.1046 -0.00119 -0.000972 -0.003221 -In 10.25242 16.12321 16.1046 -0.000972 -0.00119 -0.003221 -In 16.10293 7.31376 1.46057 0.003436 -0.005912 -0.005969 -In 16.08109 1.48019 7.326 0.007444 -0.007444 -0.006992 -In 7.31376 16.10293 1.46057 -0.005912 0.003436 -0.005969 -In 1.48019 16.08109 7.326 -0.007444 0.007444 -0.006992 -In 7.30885 1.43806 16.1046 0.000972 0.00119 -0.003221 -In 1.43806 7.30885 16.1046 0.00119 0.000972 -0.003221 -In 10.24751 1.45835 1.46057 0.005912 -0.003436 -0.005969 -In 1.45835 10.24751 1.46057 -0.003436 0.005912 -0.005969 -In 1.4451 1.4451 10.25111 0.005725 0.005725 -0.003888 -In 16.10391 16.10391 4.39997 -0.000218 -0.000218 -0.00026 -In 16.08987 4.38859 16.09976 -0.0004 0.000998 -0.001919 -In 16.11054 13.17834 1.47431 -0.000495 0.000498 -0.002282 -In 4.38859 16.08987 16.09976 0.000998 -0.0004 -0.001919 -In 13.17834 16.11054 1.47431 0.000498 -0.000495 -0.002282 -In 16.09389 1.46739 13.17583 -0.000359 0.000359 -0.001337 -In 13.17268 1.47141 16.09976 -0.000998 0.0004 -0.001919 -In 1.46739 16.09389 13.17583 0.000359 -0.000359 -0.001337 -In 1.47141 13.17268 16.09976 0.0004 -0.000998 -0.001919 -In 4.38293 1.45074 1.47431 -0.000498 0.000495 -0.002282 -In 1.45074 4.38293 1.47431 0.000495 -0.000498 -0.002282 -In 1.45736 1.45736 4.39997 0.000218 0.000218 -0.00026 -In 16.10282 16.10282 16.104 7.8e-5 7.8e-5 -0.001393 -In 16.09552 1.46575 1.47001 -0.000722 0.000722 -0.000327 -In 1.46575 16.09552 1.47001 0.000722 -0.000722 -0.000327 -In 1.45845 1.45845 16.104 -7.8e-5 -7.8e-5 -0.001393 -P 11.77825 11.77825 8.80431 -0.042738 -0.042738 0.026604 -P 11.75361 8.81223 11.78184 0.019874 -0.028215 0.008304 -P 8.81223 11.75361 11.78184 -0.028215 0.019874 0.008304 -P 11.77183 8.83526 5.77748 -0.009706 -0.007271 -0.003166 -P 11.60551 5.95577 8.75924 0.019134 -0.019134 0.01013 -P 8.83526 11.77183 5.77748 -0.007271 -0.009706 -0.003166 -P 8.74904 5.80766 11.78184 0.028215 -0.019874 0.008304 -P 5.95577 11.60551 8.75924 -0.019134 0.019134 0.01013 -P 5.80766 8.74904 11.78184 -0.019874 0.028215 0.008304 -P 8.72601 5.78945 5.77748 0.007271 0.009706 -0.003166 -P 5.78945 8.72601 5.77748 0.009706 0.007271 -0.003166 -P 5.78303 5.78303 8.80431 0.042738 0.042738 0.026604 -P 14.6307 8.79034 8.78805 0.00433 -0.011201 -0.004531 -P 8.79034 14.6307 8.78805 -0.011201 0.00433 -0.004531 -P 8.78064 8.78064 14.64405 0.0 0.0 0.013731 -P 8.78064 8.78064 2.91786 0.0 0.0 0.004542 -P 8.77094 2.93057 8.78805 0.011201 -0.00433 -0.004531 -P 2.93057 8.77094 8.78805 -0.00433 0.011201 -0.004531 -P 14.64818 11.71933 11.72315 0.0046 -0.001769 0.004424 -P 11.71933 14.64818 11.72315 -0.001769 0.0046 0.004424 -P 11.72426 11.72426 14.6585 -0.001023 -0.001023 0.002421 -P 14.64172 11.71694 5.85429 0.009529 -0.006824 -0.011434 -P 11.71694 14.64172 5.85429 -0.006824 0.009529 -0.011434 -P 14.611 5.86769 11.6929 -0.000483 -0.00335 -0.010659 -P 11.70264 5.85863 14.63491 0.000525 -0.000525 0.008166 -P 5.86769 14.611 11.6929 -0.00335 -0.000483 -0.010659 -P 5.85863 11.70264 14.63491 -0.000525 0.000525 0.008166 -P 14.62132 5.86478 5.86407 -0.011647 -0.003512 0.006231 -P 11.73601 11.73601 2.8878 -0.003897 -0.003897 0.003998 -P 11.69358 2.95028 11.6929 0.00335 0.000483 -0.010659 -P 5.86478 14.62132 5.86407 -0.003512 -0.011647 0.006231 -P 5.83702 5.83702 14.6585 0.001023 0.001023 0.002421 -P 2.95028 11.69358 11.6929 0.000483 0.00335 -0.010659 -P 11.70579 5.85549 2.92429 7.6e-5 -7.6e-5 0.007633 -P 11.6965 2.93995 5.86407 0.003512 0.011647 0.006231 -P 5.85549 11.70579 2.92429 -7.6e-5 7.6e-5 0.007633 -P 2.93995 11.6965 5.86407 0.011647 0.003512 0.006231 -P 5.84195 2.91309 11.72315 0.001769 -0.0046 0.004424 -P 2.91309 5.84195 11.72315 -0.0046 0.001769 0.004424 -P 5.82527 5.82527 2.8878 0.003897 0.003897 0.003998 -P 5.84433 2.91955 5.85429 0.006824 -0.009529 -0.011434 -P 2.91955 5.84433 5.85429 -0.009529 0.006824 -0.011434 -P 14.66683 14.66683 8.77708 0.008512 0.008512 0.000768 -P 14.66278 8.77928 14.66398 0.007966 -0.003111 0.008396 -P 8.77928 14.66278 14.66398 -0.003111 0.007966 0.008396 -P 14.6568 8.79649 2.9066 0.002886 -0.000246 -0.001951 -P 14.60264 2.95863 8.77469 0.001426 -0.001426 0.000531 -P 8.79649 14.6568 2.9066 -0.000246 0.002886 -0.001951 -P 8.78199 2.8985 14.66398 0.003111 -0.007966 0.008396 -P 2.95863 14.60264 8.77469 -0.001426 0.001426 0.000531 -P 2.8985 8.78199 14.66398 -0.007966 0.003111 0.008396 -P 8.76479 2.90448 2.9066 0.000246 -0.002886 -0.001951 -P 2.90448 8.76479 2.9066 -0.002886 0.000246 -0.001951 -P 2.89445 2.89445 8.77708 -0.008512 -0.008512 0.000768 -P 0.00386 11.7064 8.78354 0.005427 -0.000328 -0.003116 -P -0.0 8.78064 11.70874 0.0 0.0 -0.001253 -P 11.7064 0.00386 8.78354 -0.000328 0.005427 -0.003116 -P 8.78064 -0.0 11.70874 0.0 0.0 -0.001253 -P 11.7118 8.78321 17.55954 0.000403 0.000405 0.003973 -P 8.78321 11.7118 17.55954 0.000405 0.000403 0.003973 -P -0.0 8.78064 5.85886 0.0 0.0 -0.001114 -P 17.55741 5.85488 8.78354 -0.005427 0.000328 -0.003116 -P 8.78064 -0.0 5.85886 0.0 0.0 -0.001114 -P 5.85488 17.55741 8.78354 0.000328 -0.005427 -0.003116 -P 8.77807 5.84948 17.55954 -0.000405 -0.000403 0.003973 -P 5.84948 8.77807 17.55954 -0.000403 -0.000405 0.003973 -P 14.64536 14.64536 14.63328 0.00139 0.00139 0.003205 -P 14.64458 14.64458 2.93138 0.001028 0.001028 -0.001335 -P 14.62747 2.93381 14.63044 0.000802 -0.000802 0.000973 -P 2.93381 14.62747 14.63044 -0.000802 0.000802 0.000973 -P 14.63065 2.93062 2.93273 -0.000411 0.000411 0.003261 -P 2.93062 14.63065 2.93273 0.000411 -0.000411 0.003261 -P 2.91592 2.91592 14.63328 -0.00139 -0.00139 0.003205 -P 2.91669 2.91669 2.93138 -0.001028 -0.001028 -0.001335 -P 0.01281 14.63585 11.7036 0.003105 0.001119 -0.002689 -P 0.01719 11.7112 14.63022 2.9e-5 -0.000549 0.003124 -P 14.63585 0.01281 11.7036 0.001119 0.003105 -0.002689 -P 14.65841 11.72088 17.55805 0.000286 -0.001687 0.001962 -P 11.7112 0.01719 14.63022 -0.000549 2.9e-5 0.003124 -P 11.72088 14.65841 17.55805 -0.001687 0.000286 0.001962 -P 0.00798 14.63516 5.85785 0.004731 0.001925 0.000527 -P 14.63516 0.00798 5.85785 0.001925 0.004731 0.000527 -P 17.54408 5.85007 14.63022 -2.9e-5 0.000549 0.003124 -P 14.63261 5.85308 0.00365 0.002519 0.001781 0.00317 -P 0.01152 11.71278 2.93636 0.002027 -0.002934 -0.000741 -P 5.85007 17.54408 14.63022 0.000549 -2.9e-5 0.003124 -P 5.85308 14.63261 0.00365 0.001781 0.002519 0.00317 -P 11.71278 0.01152 2.93636 -0.002934 0.002027 -0.000741 -P 17.54846 2.92542 11.7036 -0.003105 -0.001119 -0.002689 -P 11.7082 2.92866 0.00365 -0.001781 -0.002519 0.00317 -P 17.54976 5.84849 2.93636 -0.002027 0.002934 -0.000741 -P 2.92542 17.54846 11.7036 -0.001119 -0.003105 -0.002689 -P 17.5533 2.92612 5.85785 -0.004731 -0.001925 0.000527 -P 2.92866 11.7082 0.00365 -0.002519 -0.001781 0.00317 -P 5.84849 17.54976 2.93636 0.002934 -0.002027 -0.000741 -P 2.92612 17.5533 5.85785 -0.001925 -0.004731 0.000527 -P 5.8404 2.90286 17.55805 0.001687 -0.000286 0.001962 -P 2.90286 5.8404 17.55805 -0.000286 0.001687 0.001962 -P -0.0 -0.0 8.76877 0.0 0.0 0.003661 -P -0.0 8.78064 0.00902 0.0 0.0 -0.000131 -P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 -P -0.0 -0.0 14.6334 0.0 0.0 0.001068 -P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 -P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 -P -0.0 -0.0 2.92908 0.0 0.0 0.002025 -P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 -P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 diff --git a/examples/PACKAGES/pod/InP/XYZ/aP.xyz b/examples/PACKAGES/pod/InP/XYZ/aP.xyz deleted file mode 100644 index 27feb43ce0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aP.xyz +++ /dev/null @@ -1,4578 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37160458 stress="-10.83907 -0.56188 -0.56188 -0.56188 -10.83907 -0.56188 -0.56188 -0.56188 -10.83907" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.008311 -0.008311 0.025254 -In 11.58307 8.78506 11.58307 -0.008311 0.025254 -0.008311 -In 8.78506 11.58307 11.58307 0.025254 -0.008311 -0.008311 -In 11.74551 8.81161 5.86818 0.003583 0.003899 -0.011034 -In 11.74551 5.86818 8.81161 0.003583 -0.011034 0.003899 -In 8.81161 11.74551 5.86818 0.003899 0.003583 -0.011034 -In 8.81161 5.86818 11.74551 0.003899 -0.011034 0.003583 -In 5.86818 11.74551 8.81161 -0.011034 0.003583 0.003899 -In 5.86818 8.81161 11.74551 -0.011034 0.003899 0.003583 -In 8.81031 5.90119 5.90119 0.002716 -0.000331 -0.000331 -In 5.90119 8.81031 5.90119 -0.000331 0.002716 -0.000331 -In 5.90119 5.90119 8.81031 -0.000331 -0.000331 0.002716 -In 14.64297 8.78041 8.78041 9.0e-5 0.0011 0.0011 -In 8.78041 14.64297 8.78041 0.0011 9.0e-5 0.0011 -In 8.78041 8.78041 14.64297 0.0011 0.0011 9.0e-5 -In 8.78836 8.78836 2.93736 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0.000796 0.000197 -P 4.38919 13.17625 13.17625 0.004291 -0.002103 -0.002103 -P 10.24607 7.3225 1.46841 -0.00484 0.001789 0.001329 -P 7.3225 10.24607 1.46841 0.001789 -0.00484 0.001329 -P 10.24607 1.46841 7.3225 -0.00484 0.001329 0.001789 -P 7.3225 1.46841 10.24607 0.001789 0.001329 -0.00484 -P 1.46841 10.24607 7.3225 0.001329 -0.00484 0.001789 -P 1.46841 7.3225 10.24607 0.001329 0.001789 -0.00484 -P 4.40124 4.40124 4.40124 0.006064 0.006064 0.006064 -P 16.10336 13.17645 7.3223 0.000829 -0.004552 0.000154 -P 13.17645 16.10336 7.3223 -0.004552 0.000829 0.000154 -P 16.10336 7.3223 13.17645 0.000829 0.000154 -0.004552 -P 13.17645 7.3223 16.10336 -0.004552 0.000154 0.000829 -P 7.3223 16.10336 13.17645 0.000154 0.000829 -0.004552 -P 7.3223 13.17645 16.10336 0.000154 -0.004552 0.000829 -P 16.1 10.24582 4.39343 -0.006761 -0.002069 0.007675 -P 16.1 4.39343 10.24582 -0.006761 0.007675 -0.002069 -P 10.24582 16.1 4.39343 -0.002069 -0.006761 0.007675 -P 10.24582 4.39343 16.1 -0.002069 0.007675 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0.004529 0.005342 0.005342 -P 4.39276 16.10111 4.39276 0.005342 0.004529 0.005342 -P 4.39276 4.39276 16.10111 0.005342 0.005342 0.004529 -P 13.1725 4.39 1.46288 -0.000536 0.007715 -0.000674 -P 13.1725 1.46288 4.39 -0.000536 -0.000674 0.007715 -P 4.39 13.1725 1.46288 0.007715 -0.000536 -0.000674 -P 1.46288 13.1725 4.39 -0.000674 -0.000536 0.007715 -P 4.39 1.46288 13.1725 0.007715 -0.000674 -0.000536 -P 1.46288 4.39 13.1725 -0.000674 0.007715 -0.000536 -P 16.07359 16.07359 10.23609 0.002934 0.002934 -0.008608 -P 16.07359 10.23609 16.07359 0.002934 -0.008608 0.002934 -P 10.23609 16.07359 16.07359 -0.008608 0.002934 0.002934 -P 16.10305 7.31943 1.46961 -0.004365 0.001298 0.004818 -P 16.10305 1.46961 7.31943 -0.004365 0.004818 0.001298 -P 7.31943 16.10305 1.46961 0.001298 -0.004365 0.004818 -P 1.46961 16.10305 7.31943 0.004818 -0.004365 0.001298 -P 7.31943 1.46961 16.10305 0.001298 0.004818 -0.004365 -P 1.46961 7.31943 16.10305 0.004818 0.001298 -0.004365 -P 10.24197 1.46444 1.46444 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13.16884 1.46556 4.39243 -0.000251 -7.6e-5 0.000251 -P 4.39243 13.16884 1.46556 0.000251 -0.000251 -7.6e-5 -P 1.46556 13.16884 4.39243 -7.6e-5 -0.000251 0.000251 -P 4.39243 1.46556 13.16884 0.000251 -7.6e-5 -0.000251 -P 1.46556 4.39243 13.16884 -7.6e-5 0.000251 -0.000251 -P 16.09467 16.09467 10.24225 -0.000245 -0.000245 -0.000212 -P 16.09467 10.24225 16.09467 -0.000245 -0.000212 -0.000245 -P 10.24225 16.09467 16.09467 -0.000212 -0.000245 -0.000245 -P 16.09467 7.31902 1.4666 -0.000245 0.000212 0.000245 -P 16.09467 1.4666 7.31902 -0.000245 0.000245 0.000212 -P 7.31902 16.09467 1.4666 0.000212 -0.000245 0.000245 -P 1.4666 16.09467 7.31902 0.000245 -0.000245 0.000212 -P 7.31902 1.4666 16.09467 0.000212 0.000245 -0.000245 -P 1.4666 7.31902 16.09467 0.000245 0.000212 -0.000245 -P 10.24225 1.4666 1.4666 -0.000212 0.000245 0.000245 -P 1.4666 10.24225 1.4666 0.000245 -0.000212 0.000245 -P 1.4666 1.4666 10.24225 0.000245 0.000245 -0.000212 -P 16.09766 16.09766 4.39148 1.9e-5 1.9e-5 0.000266 -P 16.09766 4.39148 16.09766 1.9e-5 0.000266 1.9e-5 -P 16.09766 13.1698 1.46362 1.9e-5 -0.000266 -1.9e-5 -P 4.39148 16.09766 16.09766 0.000266 1.9e-5 1.9e-5 -P 13.1698 16.09766 1.46362 -0.000266 1.9e-5 -1.9e-5 -P 16.09766 1.46362 13.1698 1.9e-5 -1.9e-5 -0.000266 -P 13.1698 1.46362 16.09766 -0.000266 -1.9e-5 1.9e-5 -P 1.46362 16.09766 13.1698 -1.9e-5 1.9e-5 -0.000266 -P 1.46362 13.1698 16.09766 -1.9e-5 -0.000266 1.9e-5 -P 4.39148 1.46362 1.46362 0.000266 -1.9e-5 -1.9e-5 -P 1.46362 4.39148 1.46362 -1.9e-5 0.000266 -1.9e-5 -P 1.46362 1.46362 4.39148 -1.9e-5 -1.9e-5 0.000266 -P 16.09726 16.09726 16.09726 -0.000175 -0.000175 -0.000175 -P 16.09726 1.46401 1.46401 -0.000175 0.000175 0.000175 -P 1.46401 16.09726 1.46401 0.000175 -0.000175 0.000175 -P 1.46401 1.46401 16.09726 0.000175 0.000175 -0.000175 diff --git a/examples/PACKAGES/pod/InP/XYZ/aa.xyz b/examples/PACKAGES/pod/InP/XYZ/aa.xyz deleted file mode 100644 index d4adc9b807..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aa.xyz +++ /dev/null @@ -1,4360 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.70785622 stress="-9.00411 -0.05772 -0.05772 -0.05772 -9.00411 -0.05772 -0.05772 -0.05772 -9.00411" pbc="T T T" -In 8.84114 8.84114 8.84114 0.337392 0.337392 0.337392 -In 10.31178 7.32211 7.32211 0.29298 -0.324516 -0.324516 -In 7.32211 10.31178 7.32211 -0.324516 0.29298 -0.324516 -In 7.32211 7.32211 10.31178 -0.324516 -0.324516 0.29298 -In 13.11495 10.17928 7.34499 -0.009026 0.025546 0.003185 -In 13.11495 7.34499 10.17928 -0.009026 0.003185 0.025546 -In 10.17928 13.11495 7.34499 0.025546 -0.009026 0.003185 -In 10.17928 7.34499 13.11495 0.025546 0.003185 -0.009026 -In 7.34499 13.11495 10.17928 0.003185 -0.009026 0.025546 -In 7.34499 10.17928 13.11495 0.003185 0.025546 -0.009026 -In 10.24382 10.24382 4.39164 0.000235 0.000235 -0.002275 -In 10.24382 4.39164 10.24382 0.000235 -0.002275 0.000235 -In 4.39164 10.24382 10.24382 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7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 -In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 -In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 -In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 -In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 -In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 -In 4.38473 4.38473 10.23693 -0.004687 -0.004687 0.003152 -In 16.11312 10.24482 10.24482 -0.002493 0.002785 0.002785 -In 10.24482 16.11312 10.24482 0.002785 -0.002493 0.002785 -In 10.24482 10.24482 16.11312 0.002785 0.002785 -0.002493 -In 16.10241 7.30615 7.30615 -0.004092 0.003828 0.003828 -In 13.16235 13.16235 4.39782 -0.002741 -0.002741 0.004075 -In 13.16235 4.39782 13.16235 -0.002741 0.004075 -0.002741 -In 7.30615 16.10241 7.30615 0.003828 -0.004092 0.003828 -In 7.30615 7.30615 16.10241 0.003828 0.003828 -0.004092 -In 4.39782 13.16235 13.16235 0.004075 -0.002741 -0.002741 -In 10.24253 7.3162 1.47178 0.002175 -8.4e-5 -0.002944 -In 7.3162 10.24253 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14.63814 14.63814 14.6385 -0.002212 -0.002212 0.001438 -P 14.63279 14.63279 2.93688 -0.000627 -0.000627 -0.002052 -P 14.63823 2.92305 14.63264 -0.000404 0.000404 0.001716 -P 2.92305 14.63823 14.63264 0.000404 -0.000404 0.001716 -P 14.63924 2.92203 2.92232 0.000222 -0.000222 -0.001365 -P 2.92203 14.63924 2.92232 -0.000222 0.000222 -0.001365 -P 2.92314 2.92314 14.6385 0.002212 0.002212 0.001438 -P 2.92849 2.92849 2.93688 0.000627 0.000627 -0.002052 -P 17.56091 14.63874 11.7105 -0.000941 -0.002214 0.003819 -P 17.55067 11.7159 14.64195 0.000297 3.5e-5 -0.00181 -P 14.63874 17.56091 11.7105 -0.002214 -0.000941 0.003819 -P 14.6321 11.71378 0.01667 -0.003979 -0.001908 -0.00105 -P 11.7159 17.55067 14.64195 3.5e-5 0.000297 -0.00181 -P 11.71378 14.6321 0.01667 -0.001908 -0.003979 -0.00105 -P 17.55741 14.64336 5.85787 0.000768 -0.001641 -0.002265 -P 14.64336 17.55741 5.85787 -0.001641 0.000768 -0.002265 -P 0.0106 5.84538 14.64195 -0.000297 -3.5e-5 -0.00181 -P 14.64264 5.84446 17.54964 -0.003541 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10.2361 7.33383 13.17162 -0.004379 0.008844 0.005914 -In 7.3425 13.17522 10.25242 -0.002416 0.002107 -0.010294 -In 7.33383 10.2361 13.17162 0.008844 -0.004379 0.005914 -In 10.23983 10.23983 4.38294 -0.00148 -0.00148 0.001792 -In 10.22902 4.37779 10.24778 0.00172 0.00148 -0.007314 -In 4.37779 10.22902 10.24778 0.00148 0.00172 -0.007314 -In 7.31053 7.31053 4.39048 0.001462 0.001462 -0.009166 -In 7.32183 4.37175 7.29225 0.006307 -0.011543 -0.004556 -In 4.37175 7.32183 7.29225 -0.011543 0.006307 -0.004556 -In 13.26199 13.26199 10.27334 0.008101 0.008101 -0.005162 -In 13.24808 10.2668 13.25493 0.011482 -0.002989 0.011237 -In 10.2668 13.24808 13.25493 -0.002989 0.011482 0.011237 -In 13.18936 7.31045 4.37535 -0.003142 0.005485 0.003965 -In 13.16721 4.39559 7.33067 0.001771 -0.000949 -0.00044 -In 7.31045 13.18936 4.37535 0.005485 -0.003142 0.003965 -In 4.39559 13.16721 7.33067 -0.000949 0.001771 -0.00044 -In 7.30771 4.34421 13.21675 0.008961 0.003632 -0.00209 -In 4.34421 7.30771 13.21675 0.003632 0.008961 -0.00209 -In 10.28279 4.26374 4.29152 -0.015332 0.011588 0.010766 -In 4.26374 10.28279 4.29152 0.011588 -0.015332 0.010766 -In 4.33822 4.33822 10.24652 -0.013592 -0.013592 -0.000959 -In 16.1076 10.25485 10.25992 0.001541 -0.001842 -0.002272 -In 10.25485 16.1076 10.25992 -0.001842 0.001541 -0.002272 -In 10.24799 10.24799 16.10959 -0.001294 -0.001294 0.001568 -In 16.10355 7.31524 7.31898 -0.00057 0.000213 -0.000214 -In 13.17257 13.17257 4.39165 0.000426 0.000426 -0.001082 -In 13.1668 4.39554 13.17337 0.001851 -0.001747 -9.5e-5 -In 7.31524 16.10355 7.31898 0.000213 -0.00057 -0.000214 -In 7.31061 7.31061 16.1044 0.001246 0.001246 0.00122 -In 4.39554 13.1668 13.17337 -0.001747 0.001851 -9.5e-5 -In 10.24396 7.30758 1.47133 -0.003221 0.002233 0.000404 -In 7.30758 10.24396 1.47133 0.002233 -0.003221 0.000404 -In 10.24654 1.45997 7.31724 -0.001586 0.001347 -0.001 -In 7.3113 1.46452 10.25163 0.001549 -0.000857 -0.002464 -In 1.45997 10.24654 7.31724 0.001347 -0.001586 -0.001 -In 1.46452 7.3113 10.25163 -0.000857 0.001549 -0.002464 -In 4.38379 4.38379 4.38322 -0.001587 -0.001587 -0.002603 -In 16.10745 13.1755 7.32048 0.000316 0.000871 -0.000204 -In 13.1755 16.10745 7.32048 0.000871 0.000316 -0.000204 -In 16.10075 7.31483 13.17382 0.001105 0.001037 0.000107 -In 13.16675 7.31399 16.10556 0.000584 0.00134 0.000855 -In 7.31483 16.10075 13.17382 0.001037 0.001105 0.000107 -In 7.31399 13.16675 16.10556 0.00134 0.000584 0.000855 -In 16.10284 10.24687 4.38769 -0.002068 -0.001017 0.001114 -In 16.09624 4.39259 10.24908 -0.000608 -0.000729 -0.002537 -In 10.24687 16.10284 4.38769 -0.001017 -0.002068 0.001114 -In 10.24629 4.3914 16.10252 -0.003029 -0.000562 4.0e-5 -In 4.39259 16.09624 10.24908 -0.000729 -0.000608 -0.002537 -In 4.3914 10.24629 16.10252 -0.000562 -0.003029 4.0e-5 -In 13.17111 10.24631 1.46494 0.001106 -0.001244 0.000639 -In 10.24631 13.17111 1.46494 -0.001244 0.001106 0.000639 -In 13.17421 1.46495 10.25233 -3.1e-5 0.002192 -0.001573 -In 10.24569 1.46425 13.17818 -0.001776 0.000211 0.000373 -In 1.46495 13.17421 10.25233 0.002192 -3.1e-5 -0.001573 -In 1.46425 10.24569 13.17818 0.000211 -0.001776 0.000373 -In 7.30686 4.38047 1.45415 -0.000841 -0.000304 0.000115 -In 7.3104 1.44833 4.38378 -0.000783 0.000849 6.7e-5 -In 4.38047 7.30686 1.45415 -0.000304 -0.000841 0.000115 -In 4.38322 1.45524 7.31516 -0.000965 0.000324 -0.001843 -In 1.44833 7.3104 4.38378 0.000849 -0.000783 6.7e-5 -In 1.45524 4.38322 7.31516 0.000324 -0.000965 -0.001843 -In 16.11558 13.18628 13.1875 0.001863 0.000884 0.001193 -In 13.18628 16.11558 13.1875 0.000884 0.001863 0.001193 -In 13.183 13.183 16.1202 0.001965 0.001965 0.002039 -In 16.08915 4.38339 4.39484 0.001008 0.000178 -0.000234 -In 4.38339 16.08915 4.39484 0.000178 0.001008 -0.000234 -In 4.37965 4.37965 16.10446 -0.000326 -0.000326 0.000104 -In 13.1826 4.38607 1.45566 -0.001387 0.00025 0.001058 -In 13.18821 1.45116 4.39399 -0.001201 0.00133 0.00142 -In 4.38607 13.1826 1.45566 0.00025 -0.001387 0.001058 -In 1.45116 13.18821 4.39399 0.00133 -0.001201 0.00142 -In 4.38535 1.45754 13.17736 0.00041 3.0e-6 -0.000329 -In 1.45754 4.38535 13.17736 3.0e-6 0.00041 -0.000329 -In 16.12729 16.12729 10.2579 -0.001565 -0.001565 -0.005161 -In 16.11201 10.25565 16.11619 0.002112 -0.003178 0.002481 -In 10.25565 16.11201 16.11619 -0.003178 0.002112 0.002481 -In 16.09076 7.311 1.46559 -0.000266 0.002999 0.000495 -In 16.09644 1.46646 7.32249 -0.000548 0.000527 -0.0002 -In 7.311 16.09076 1.46559 0.002999 -0.000266 0.000495 -In 1.46646 16.09644 7.32249 0.000527 -0.000548 -0.0002 -In 7.30944 1.44398 16.11398 0.004298 0.004353 -0.002931 -In 1.44398 7.30944 16.11398 0.004353 0.004298 -0.002931 -In 10.25464 1.43223 1.43126 -0.005136 0.0031 0.003908 -In 1.43223 10.25464 1.43126 0.0031 -0.005136 0.003908 -In 1.45287 1.45287 10.25429 0.000349 0.000349 -0.006082 -In 16.10032 16.10032 4.3933 -0.000613 -0.000613 0.000806 -In 16.09863 4.38814 16.09767 -0.000905 0.000312 0.00047 -In 16.10086 13.1779 1.47177 -0.00025 0.000287 0.000486 -In 4.38814 16.09863 16.09767 0.000312 -0.000905 0.00047 -In 13.1779 16.10086 1.47177 0.000287 -0.00025 0.000486 -In 16.10106 1.47032 13.17904 -0.000467 0.000622 -0.000312 -In 13.17848 1.46922 16.10032 -0.000338 0.000239 0.000258 -In 1.47032 16.10106 13.17904 0.000622 -0.000467 -0.000312 -In 1.46922 13.17848 16.10032 0.000239 -0.000338 0.000258 -In 4.38337 1.4553 1.46944 -0.000425 0.001085 -0.001071 -In 1.4553 4.38337 1.46944 0.001085 -0.000425 -0.001071 -In 1.4589 1.4589 4.39483 0.000401 0.000401 -0.001115 -In 16.10312 16.10312 16.10548 0.000226 0.000226 0.000734 -In 16.09959 1.46278 1.46573 -0.000356 0.000346 0.000481 -In 1.46278 16.09959 1.46573 0.000346 -0.000356 0.000481 -In 1.46231 1.46231 16.10227 0.000101 0.000101 8.9e-5 -P 7.83758 7.83758 7.46935 0.023204 0.023204 0.066628 -P 11.83609 11.83609 8.76428 0.019403 0.019403 0.001586 -P 11.80267 8.80665 11.8069 0.027894 -0.014576 0.026037 -P 8.80665 11.80267 11.8069 -0.014576 0.027894 0.026037 -P 11.74677 8.80497 5.83196 -0.002587 -0.006468 -0.002937 -P 11.69283 5.86945 8.79469 0.009312 -0.007313 0.001146 -P 8.80497 11.74677 5.83196 -0.006468 -0.002587 -0.002937 -P 8.77676 5.80166 11.75878 0.006654 -0.009505 0.006967 -P 5.86945 11.69283 8.79469 -0.007313 0.009312 0.001146 -P 5.80166 8.77676 11.75878 -0.009505 0.006654 0.006967 -P 8.80621 5.70298 5.70909 0.001889 -0.025595 -0.018267 -P 5.70298 8.80621 5.70909 -0.025595 0.001889 -0.018267 -P 5.77098 5.77098 8.75707 -0.058046 -0.058046 -0.034229 -P 14.65112 8.78587 8.79106 -0.002812 -0.001214 0.001329 -P 8.78587 14.65112 8.79106 -0.001214 -0.002812 0.001329 -P 8.7808 8.7808 14.64858 0.002217 0.002217 -0.002009 -P 8.7765 8.7765 2.92999 -0.001108 -0.001108 0.002211 -P 8.77515 2.9199 8.77787 0.000922 0.001544 0.000712 -P 2.9199 8.77515 8.77787 0.001544 0.000922 0.000712 -P 14.65455 11.72417 11.72829 0.001331 -0.002038 0.000768 -P 11.72417 14.65455 11.72829 -0.002038 0.001331 0.000768 -P 11.72095 11.72095 14.66278 1.0e-5 1.0e-5 -0.000922 -P 14.64492 11.71557 5.85226 -0.00117 -0.001921 -0.001392 -P 11.71557 14.64492 5.85226 -0.001921 -0.00117 -0.001392 -P 14.62894 5.85884 11.70796 -0.002856 0.001853 -0.000157 -P 11.70148 5.86055 14.63213 0.000982 0.000884 -0.003968 -P 5.85884 14.62894 11.70796 0.001853 -0.002856 -0.000157 -P 5.86055 11.70148 14.63213 0.000884 0.000982 -0.003968 -P 14.63218 5.85318 5.86213 -0.000761 0.000502 2.0e-6 -P 11.70889 11.70889 2.92946 0.002975 0.002975 -0.004206 -P 11.70665 2.92834 11.71021 0.001506 0.000904 -3.1e-5 -P 5.85318 14.63218 5.86213 0.000502 -0.000761 2.0e-6 -P 5.84466 5.84466 14.64595 0.001383 0.001383 0.001728 -P 2.92834 11.70665 11.71021 0.000904 0.001506 -3.1e-5 -P 11.71944 5.83937 2.91944 -0.000178 0.001918 -0.002563 -P 11.72992 2.90655 5.85874 -0.000984 0.001233 -0.000363 -P 5.83937 11.71944 2.91944 0.001918 -0.000178 -0.002563 -P 2.90655 11.72992 5.85874 0.001233 -0.000984 -0.000363 -P 5.84259 2.91934 11.71625 0.000786 -0.002261 -0.000647 -P 2.91934 5.84259 11.71625 -0.002261 0.000786 -0.000647 -P 5.84403 5.84403 2.91517 -0.000961 -0.000961 -0.001288 -P 5.84227 2.91032 5.84234 -0.000536 -0.00051 0.001165 -P 2.91032 5.84227 5.84234 -0.00051 -0.000536 0.001165 -P 14.68636 14.68636 8.77387 0.004208 0.004208 0.003136 -P 14.67372 8.76798 14.67945 0.003291 0.002023 0.002224 -P 8.76798 14.67372 14.67945 0.002023 0.003291 0.002224 -P 14.64055 8.78487 2.92202 -0.00204 -0.003151 0.000807 -P 14.63296 2.92868 8.78711 -0.001674 0.002164 -0.002322 -P 8.78487 14.64055 2.92202 -0.003151 -0.00204 0.000807 -P 8.78516 2.90007 14.66786 -0.002446 0.001081 -0.002236 -P 2.92868 14.63296 8.78711 0.002164 -0.001674 -0.002322 -P 2.90007 8.78516 14.66786 0.001081 -0.002446 -0.002236 -P 8.76293 2.86254 2.86598 0.003646 -0.000136 -0.001508 -P 2.86254 8.76293 2.86598 -0.000136 0.003646 -0.001508 -P 2.89369 2.89369 8.77255 -0.004463 -0.004463 0.003417 -P 0.00303 11.7114 8.78685 -0.000676 -0.001038 6.4e-5 -P 0.00397 8.78004 11.71433 -0.001407 0.000483 -0.000586 -P 11.7114 0.00303 8.78685 -0.001038 -0.000676 6.4e-5 -P 8.78004 0.00397 11.71433 0.000483 -0.001407 -0.000586 -P 11.70592 8.7774 0.00908 0.000385 0.00101 -0.002216 -P 8.7774 11.70592 0.00908 0.00101 0.000385 -0.002216 -P 17.56025 8.7815 5.85375 -0.000455 0.000123 0.001014 -P 0.00089 5.85142 8.78431 -0.00153 0.001368 0.00051 -P 8.7815 17.56025 5.85375 0.000123 -0.000455 0.001014 -P 5.85142 0.00089 8.78431 0.001368 -0.00153 0.00051 -P 8.77844 5.84979 0.00429 0.001435 0.001914 -0.001569 -P 5.84979 8.77844 0.00429 0.001914 0.001435 -0.001569 -P 14.64045 14.64045 14.64564 0.000347 0.000347 -0.00028 -P 14.63729 14.63729 2.93373 -0.000472 -0.000472 -0.002496 -P 14.63316 2.93267 14.63375 0.000234 -0.001562 0.000946 -P 2.93267 14.63316 14.63375 -0.001562 0.000234 0.000946 -P 14.63411 2.92237 2.92675 -0.000203 0.000478 2.1e-5 -P 2.92237 14.63411 2.92675 0.000478 -0.000203 2.1e-5 -P 2.92153 2.92153 14.63539 0.000111 0.000111 -0.000627 -P 2.91836 2.91836 2.92819 -0.001098 -0.001098 -0.002157 -P 0.00921 14.6432 11.71499 0.00028 -0.002262 0.001527 -P 0.00749 11.7127 14.64344 -4.5e-5 0.001603 -0.002245 -P 14.6432 0.00921 11.71499 -0.002262 0.00028 0.001527 -P 14.64115 11.71218 0.01253 -0.001399 0.001757 -0.001096 -P 11.7127 0.00749 14.64344 0.001603 -4.5e-5 -0.002245 -P 11.71218 14.64115 0.01253 0.001757 -0.001399 -0.001096 -P 17.55852 14.64466 5.85863 0.000932 -0.002929 -0.002547 -P 14.64466 17.55852 5.85863 -0.002929 0.000932 -0.002547 -P 17.55817 5.84896 14.63606 -0.000645 -0.000864 -0.002039 -P 14.63695 5.8499 17.55698 -0.002976 -0.001784 0.000293 -P 0.00214 11.71358 2.92832 -0.001423 0.000345 0.00105 -P 5.84896 17.55817 14.63606 -0.000864 -0.000645 -0.002039 -P 5.8499 14.63695 17.55698 -0.001784 -0.002976 0.000293 -P 11.71358 0.00214 2.92832 0.000345 -0.001423 0.00105 -P 17.55836 2.92747 11.71049 -0.000857 0.001311 0.001721 -P 11.71263 2.92649 17.55978 0.001392 0.002215 -0.001329 -P 17.54651 5.84421 2.92785 0.000537 -0.000384 0.000483 -P 2.92747 17.55836 11.71049 0.001311 -0.000857 0.001721 -P 17.55401 2.92258 5.85362 -0.001407 0.000804 -0.00081 -P 2.92649 11.71263 17.55978 0.002215 0.001392 -0.001329 -P 5.84421 17.54651 2.92785 -0.000384 0.000537 0.000483 -P 2.92258 17.55401 5.85362 0.000804 -0.001407 -0.00081 -P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 -P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 -P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 -P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 -P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 -P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 -P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 -P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 -P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 -P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 -P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 diff --git a/examples/PACKAGES/pod/InP/XYZ/iP.xyz b/examples/PACKAGES/pod/InP/XYZ/iP.xyz deleted file mode 100644 index c9f03e9a98..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/iP.xyz +++ /dev/null @@ -1,21900 +0,0 @@ -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96287107 stress="-6.86713 0.68848 0.0 0.68848 -6.86713 0.0 0.0 0.0 -5.58001" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.0 0.0 -0.101968 -In 11.7691 11.7691 8.71056 0.007278 0.007278 -0.008047 -In 11.78407 8.79661 11.76428 -0.010648 -0.016104 0.007421 -In 8.79661 11.78407 11.76428 -0.016104 -0.010648 0.007421 -In 11.76892 8.80402 5.74079 -0.003631 0.00783 0.00505 -In 11.67542 5.88586 8.79848 0.011785 -0.011785 -0.023763 -In 8.80402 11.76892 5.74079 0.00783 -0.003631 0.00505 -In 8.76466 5.7772 11.76428 0.016104 0.010648 0.007421 -In 5.88586 11.67542 8.79848 -0.011785 0.011785 -0.023763 -In 5.7772 8.76466 11.76428 0.010648 0.016104 0.007421 -In 8.75725 5.79235 5.74079 -0.00783 0.003631 0.00505 -In 5.79235 8.75725 5.74079 0.003631 -0.00783 0.00505 -In 5.79217 5.79217 8.71056 -0.007278 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8.78712 14.65886 2.88949 0.006655 -0.00307 0.001101 -In 8.78105 2.88781 14.6632 0.013592 -0.004344 0.000147 -In 2.93805 14.62323 8.76608 -0.001465 0.001465 -0.004069 -In 2.88781 8.78105 14.6632 -0.004344 0.013592 0.000147 -In 8.77416 2.90241 2.88949 -0.006655 0.00307 0.001101 -In 2.90241 8.77416 2.88949 0.00307 -0.006655 0.001101 -In 2.90428 2.90428 8.77047 0.002189 0.002189 -0.008561 -In 0.00109 11.70808 8.76908 -0.000609 -4.9e-5 -0.0021 -In 0.0 8.78064 11.69474 -0.0 0.0 -0.000974 -In 11.70808 0.00109 8.76908 -4.9e-5 -0.000609 -0.0021 -In 8.78064 0.0 11.69474 -0.0 0.0 -0.000974 -In 11.71564 8.78371 17.53954 -0.001385 -0.000856 0.003792 -In 8.78371 11.71564 17.53954 -0.000856 -0.001385 0.003792 -In 0.0 8.78064 5.83721 -0.0 0.0 0.003043 -In 17.56018 5.8532 8.76908 0.000609 4.9e-5 -0.0021 -In 8.78064 0.0 5.83721 -0.0 0.0 0.003043 -In 5.8532 17.56018 8.76908 4.9e-5 0.000609 -0.0021 -In 8.77756 5.84564 17.53954 0.000856 0.001385 0.003792 -In 5.84564 8.77756 17.53954 0.001385 0.000856 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0.00335 -0.004672 -P 7.31736 16.09704 13.15754 0.001823 -0.002571 0.001549 -P 7.31217 13.1855 16.09561 0.00335 -0.001181 -0.004672 -P 16.10668 10.24683 4.3701 -0.000884 -0.002272 -0.001884 -P 16.09225 4.39409 10.23153 0.000143 -5.9e-5 0.001502 -P 10.24683 16.10668 4.3701 -0.002272 -0.000884 -0.001884 -P 10.2491 4.37577 16.09561 -0.00335 0.001181 -0.004672 -P 4.39409 16.09225 10.23153 -5.9e-5 0.000143 0.001502 -P 4.37577 10.2491 16.09561 0.001181 -0.00335 -0.004672 -P 13.18428 10.24835 1.43746 0.000157 -0.001396 -0.001719 -P 10.24835 13.18428 1.43746 -0.001396 0.000157 -0.001719 -P 13.16719 1.46903 10.23153 5.9e-5 -0.000143 0.001502 -P 10.24391 1.46423 13.15754 -0.001823 0.002571 0.001549 -P 1.46903 13.16719 10.23153 -0.000143 5.9e-5 0.001502 -P 1.46423 10.24391 13.15754 0.002571 -0.001823 0.001549 -P 7.31292 4.377 1.43746 0.001396 -0.000157 -0.001719 -P 7.31444 1.45459 4.3701 0.002272 0.000884 -0.001884 -P 4.377 7.31292 1.43746 -0.000157 0.001396 -0.001719 -P 4.3855 1.45864 7.30501 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energy=-1048.20763573 stress="-6.11015 0.14294 0.14294 0.14294 -6.11015 0.14294 0.14294 0.14294 -6.11015" pbc="T T T" -In 11.75291 8.80875 8.80875 0.009703 -0.003563 -0.003563 -In 8.80875 11.75291 8.80875 -0.003563 0.009703 -0.003563 -In 8.80875 8.80875 11.75291 -0.003563 -0.003563 0.009703 -In 8.8366 8.8366 5.55849 -0.012206 -0.012206 0.09556 -In 8.8366 5.55849 8.8366 -0.012206 0.09556 -0.012206 -In 5.55849 8.8366 8.8366 0.09556 -0.012206 -0.012206 -In 11.70985 11.70985 11.70985 0.004138 0.004138 0.004138 -In 11.74577 11.74577 5.87889 0.000508 0.000508 -0.000881 -In 11.74577 5.87889 11.74577 0.000508 -0.000881 0.000508 -In 5.87889 11.74577 11.74577 -0.000881 0.000508 0.000508 -In 11.67448 5.83679 5.83679 0.006238 0.014284 0.014284 -In 5.83679 11.67448 5.83679 0.014284 0.006238 0.014284 -In 5.83679 5.83679 11.67448 0.014284 0.014284 0.006238 -In 5.93554 5.93554 5.93554 -0.013598 -0.013598 -0.013598 -In 14.64767 11.72715 8.79105 -0.005009 -0.005369 -0.001606 -In 14.64767 8.79105 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0.000939 0.000496 0.000939 -In 11.71552 0.00234 0.00234 0.000496 0.000939 0.000939 -In 0.01398 0.01398 5.85345 -0.001982 -0.001982 0.002964 -In 0.01398 5.85345 0.01398 -0.001982 0.002964 -0.001982 -In 5.85345 0.01398 0.01398 0.002964 -0.001982 -0.001982 -In 0.00466 0.00466 0.00466 -0.000173 -0.000173 -0.000173 -P 8.1121 8.1121 8.1121 -0.032536 -0.032536 -0.032536 -P 10.24818 10.24818 10.24818 -0.003881 -0.003881 -0.003881 -P 10.21589 7.37923 7.37923 -0.046901 -0.00232 -0.00232 -P 7.37923 10.21589 7.37923 -0.00232 -0.046901 -0.00232 -P 7.37923 7.37923 10.21589 -0.00232 -0.00232 -0.046901 -P 13.19433 10.25934 7.32235 -0.002875 0.002164 0.001027 -P 13.19433 7.32235 10.25934 -0.002875 0.001027 0.002164 -P 10.25934 13.19433 7.32235 0.002164 -0.002875 0.001027 -P 10.25934 7.32235 13.19433 0.002164 0.001027 -0.002875 -P 7.32235 13.19433 10.25934 0.001027 -0.002875 0.002164 -P 7.32235 10.25934 13.19433 0.001027 0.002164 -0.002875 -P 10.34216 10.34216 4.29204 -0.00182 -0.00182 0.002281 -P 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0.002068 -0.000381 -P 11.71505 11.71531 14.64962 -0.000404 0.000151 -0.000876 -P 14.64349 11.7134 5.85233 -0.003196 -0.002879 0.001743 -P 11.69649 14.61922 5.86414 -0.001025 0.000681 -0.002441 -P 14.63866 5.8511 11.71124 -0.002617 -9.0e-5 -0.002392 -P 11.71511 5.84079 14.65658 -0.001567 0.001686 -0.004081 -P 5.86162 14.62364 11.70426 -0.002211 0.000393 0.000873 -P 5.84616 11.72048 14.65658 0.001567 -0.001686 -0.004081 -P 14.64311 5.84851 5.84515 0.000651 0.000287 0.001326 -P 11.70843 11.71252 2.92823 -0.000945 0.001669 -0.001346 -P 11.69966 2.93764 11.70426 0.002211 -0.000393 0.000873 -P 5.85668 14.63192 5.84949 -0.000583 0.001731 0.001192 -P 5.84623 5.84596 14.64962 0.000404 -0.000151 -0.000876 -P 2.92262 11.71018 11.71124 0.002617 9.0e-5 -0.002392 -P 11.7189 5.84188 2.91439 0.000221 0.000796 -0.002605 -P 11.70459 2.92936 5.84949 0.000583 -0.001731 0.001192 -P 5.84238 11.71939 2.91439 -0.000221 -0.000796 -0.002605 -P 2.91817 11.71276 5.84515 -0.000651 -0.000287 0.001326 -P 5.84298 2.9175 11.71613 -0.00021 -0.002068 -0.000381 -P 2.91116 5.84197 11.72122 -0.001584 0.00064 -0.001896 -P 5.85285 5.84875 2.92823 0.000945 -0.001669 -0.001346 -P 5.86478 2.94206 5.86414 0.001025 -0.000681 -0.002441 -P 2.91779 5.84788 5.85233 0.003196 0.002879 0.001743 -P 14.67814 14.67921 8.7673 0.000533 0.000744 0.005801 -P 14.65584 8.77334 14.65577 -0.001046 0.004765 -0.00192 -P 8.7805 14.64635 14.64514 0.002281 0.000479 -0.00027 -P 14.6878 8.79722 2.87746 -0.001389 -0.005745 0.000915 -P 14.6346 2.9271 8.78051 -0.002811 0.002703 -0.002778 -P 8.78678 14.65599 2.90856 -0.002473 -0.001301 0.001811 -P 8.78077 2.91492 14.64514 -0.002281 -0.000479 -0.00027 -P 2.92668 14.63418 8.78051 0.002811 -0.002703 -0.002778 -P 2.90544 8.78794 14.65577 0.001046 -0.004765 -0.00192 -P 8.77449 2.90528 2.90856 0.002473 0.001301 0.001811 -P 2.87348 8.76406 2.87746 0.001389 0.005745 0.000915 -P 2.88314 2.88206 8.7673 -0.000533 -0.000744 0.005801 -P 0.0019 11.7099 8.78042 0.00019 -0.001639 0.001521 -P 0.0 8.78064 11.70979 0.0 -0.0 -0.001995 -P 11.70504 0.00285 8.78055 -0.000333 0.000241 0.001511 -P 8.78064 -0.0 11.70681 0.0 -0.0 -0.000854 -P 11.71263 8.78108 0.00701 -0.001358 9.3e-5 -0.001056 -P 8.78075 11.713 0.00776 0.001048 -0.000458 -0.001399 -P 0.0 8.78064 5.85322 0.0 -0.0 0.001479 -P 17.55937 5.85137 8.78042 -0.00019 0.001639 0.001521 -P 8.78064 -0.0 5.85876 0.0 -0.0 0.000379 -P 5.85623 17.55842 8.78055 0.000333 -0.000241 0.001511 -P 8.78052 5.84828 0.00776 -0.001048 0.000458 -0.001399 -P 5.84865 8.78019 0.00701 0.001358 -9.3e-5 -0.001056 -P 14.63822 14.6434 14.63433 -1.6e-5 -0.000958 0.000963 -P 14.63252 14.63846 2.93024 0.000774 7.5e-5 -0.000875 -P 14.63131 2.92543 14.63458 0.001941 -0.00054 0.000547 -P 2.92996 14.63585 14.63458 -0.001941 0.00054 0.000547 -P 14.63194 2.92143 2.92413 0.000678 0.000533 0.001438 -P 2.92934 14.63984 2.92413 -0.000678 -0.000533 0.001438 -P 2.92306 2.91788 14.63433 1.6e-5 0.000958 0.000963 -P 2.92875 2.92282 2.93024 -0.000774 -7.5e-5 -0.000875 -P 0.0036 14.6423 11.70921 0.00077 -0.001551 0.001265 -P 0.00385 11.71455 14.64008 -0.000616 0.00125 -0.00176 -P 14.63185 0.00838 11.70761 0.000634 -7.1e-5 0.002144 -P 14.63731 11.71806 0.00028 -0.000656 -7.1e-5 -0.00024 -P 11.70672 0.00679 14.6351 0.002723 -0.000565 -0.000541 -P 11.71071 14.64339 0.00115 0.000978 -0.001769 -8.6e-5 -P 0.00355 14.64498 5.84969 0.000318 -0.00335 -0.00021 -P 14.62724 17.56039 5.85221 -0.000403 0.000539 -0.000617 -P 17.55742 5.84673 14.64008 0.000616 -0.00125 -0.00176 -P 14.63867 5.8458 0.00029 -0.001258 0.0002 -0.000854 -P 0.00273 11.71876 2.92394 -0.001323 -0.000983 0.002197 -P 5.85455 17.55449 14.6351 -0.002723 0.000565 -0.000541 -P 5.85414 14.64629 0.00169 -0.001057 -0.001444 0.000144 -P 11.7068 17.55808 2.93408 0.000682 0.000388 0.000117 -P 17.55767 2.91897 11.70921 -0.00077 0.001551 0.001265 -P 11.70713 2.91498 0.00169 0.001057 0.001444 0.000144 -P 17.55855 5.84252 2.92394 0.001323 0.000983 0.002197 -P 2.92942 17.55289 11.70761 -0.000634 7.1e-5 0.002144 -P 17.55772 2.91629 5.84969 -0.000318 0.00335 -0.00021 -P 2.9226 11.71547 0.00029 0.001258 -0.0002 -0.000854 -P 5.85447 0.0032 2.93408 -0.000682 -0.000388 0.000117 -P 2.93404 0.00088 5.85221 0.000403 -0.000539 -0.000617 -P 5.85056 2.91788 0.00115 -0.000978 0.001769 -8.6e-5 -P 2.92397 5.84322 0.00028 0.000656 7.1e-5 -0.00024 -P 0.0 -0.0 8.77089 0.0 -0.0 0.005647 -P 0.0 8.78064 17.5408 0.0 -0.0 0.000282 -P 8.78064 -0.0 17.55654 0.0 -0.0 -1.5e-5 -P 0.0 -0.0 14.6348 0.0 -0.0 0.000597 -P 0.00087 14.63824 0.00101 -0.000368 -9.0e-6 0.000234 -P 14.63448 0.00051 0.00149 0.000492 -0.000193 5.2e-5 -P 0.0 -0.0 2.92715 0.0 -0.0 0.000217 -P 17.5604 2.92303 0.00101 0.000368 9.0e-6 0.000234 -P 2.92679 17.56076 0.00149 -0.000492 0.000193 5.2e-5 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz deleted file mode 100644 index 834377f64e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz +++ /dev/null @@ -1,7986 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" -In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 -In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 -In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 -In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 -In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 -In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 -In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 -In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 -In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 -In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 -In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 -In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 -In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 -In 4.42481 10.20266 10.25156 -0.086332 0.174714 0.100009 -In 7.28909 7.28909 4.328 0.183634 0.183634 0.267614 -In 7.28533 4.38329 7.34102 0.123976 0.007538 0.0525 -In 4.38329 7.28533 7.34102 0.007538 0.123976 0.0525 -In 1.51728 1.51728 10.26018 0.024994 0.024994 0.038546 -In 1.50489 10.25989 1.51402 0.00883 0.030523 -0.079162 -In 10.25989 1.50489 1.51402 0.030523 0.00883 -0.079162 -In 1.49747 7.31886 4.3511 -0.158014 -0.125619 0.199457 -In 1.4068 4.44696 7.33078 0.106754 -0.051646 0.124741 -In 7.31886 1.49747 4.3511 -0.125619 -0.158014 0.199457 -In 4.44696 1.4068 7.33078 -0.051646 0.106754 0.124741 -In 7.30138 4.34887 1.51402 -0.169777 0.09229 -0.222328 -In 4.34887 7.30138 1.51402 0.09229 -0.169777 -0.222328 -In 10.24242 4.35628 4.3511 0.278623 0.279647 0.343256 -In 4.35628 10.24242 4.3511 0.279647 0.278623 0.343256 -In 4.33648 4.33648 10.26018 0.285819 0.285819 0.339922 -In 1.47335 1.47335 4.39081 0.114123 0.114123 0.117424 -In 1.45411 4.39964 1.46027 0.11164 0.070428 0.054523 -In 4.39964 1.45411 1.46027 0.070428 0.11164 0.054523 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pbc="T T T" -In 8.78576 8.78576 8.84817 -0.008533 -0.008533 -0.02684 -In 10.34772 10.34772 10.36783 -0.011153 -0.011153 0.015535 -In 10.27829 7.28529 7.15254 0.021873 -0.026922 -0.015121 -In 7.28529 10.27829 7.15254 -0.026922 0.021873 -0.015121 -In 7.22001 7.22001 10.365 0.005545 0.005545 0.017993 -In 1.47215 10.25701 7.32907 -0.014673 -0.037692 -0.008398 -In 1.44371 7.32712 10.23477 0.004092 0.019293 0.001845 -In 10.25701 1.47215 7.32907 -0.037692 -0.014673 -0.008398 -In 10.24151 7.32349 1.46889 -0.001746 -0.008365 -0.01283 -In 7.32712 1.44371 10.23477 0.019293 0.004092 0.001845 -In 7.32349 10.24151 1.46889 -0.008365 -0.001746 -0.01283 -In 10.2726 10.2726 4.34671 -0.018283 -0.018283 0.030616 -In 10.23653 4.41268 10.23351 -0.023263 0.000963 0.005704 -In 4.41268 10.23653 10.23351 0.000963 -0.023263 0.005704 -In 7.2907 7.2907 4.34678 0.016245 0.016245 0.02306 -In 7.31092 4.38527 7.33141 0.012798 0.007382 -0.020779 -In 4.38527 7.31092 7.33141 0.007382 0.012798 -0.020779 -In 1.48913 1.48913 10.25435 0.01004 0.01004 0.009617 -In 1.51141 10.27092 1.47556 -0.013493 -0.013084 0.011722 -In 10.27092 1.51141 1.47556 -0.013084 -0.013493 0.011722 -In 1.48318 7.31216 4.37648 0.004651 0.00514 0.014575 -In 1.45661 4.39869 7.34219 0.012921 0.008228 -0.032607 -In 7.31216 1.48318 4.37648 0.00514 0.004651 0.014575 -In 4.39869 1.45661 7.34219 0.008228 0.012921 -0.032607 -In 7.29575 4.34096 1.47674 0.015428 0.042791 0.017085 -In 4.34096 7.29575 1.47674 0.042791 0.015428 0.017085 -In 10.25401 4.37344 4.37696 -0.010283 0.011937 0.004185 -In 4.37344 10.25401 4.37696 0.011937 -0.010283 0.004185 -In 4.36669 4.36669 10.25308 0.002838 0.002838 0.006277 -In 1.48242 1.48242 4.42201 -0.017979 -0.017979 -0.049967 -In 1.45917 4.40033 1.46941 0.01028 -0.028597 0.000457 -In 4.40033 1.45917 1.46941 -0.028597 0.01028 0.000457 -In 4.37489 4.37489 4.4222 0.017923 0.017923 -0.049782 -P 0.03929 0.03929 8.79464 -0.01571 -0.01571 -0.025013 -P 0.04981 8.78991 0.05493 -0.013544 -0.014584 0.015215 -P 8.78991 0.04981 0.05493 -0.014584 -0.013544 0.015215 -P 0.04566 8.81361 5.80131 -0.009867 0.009972 0.005914 -P 11.68075 5.88479 8.75623 0.018643 -0.034198 0.01766 -P 8.81361 0.04566 5.80131 0.009972 -0.009867 0.005914 -P 8.77372 5.80748 0.05541 0.02127 0.009318 0.007528 -P 5.88479 11.68075 8.75623 -0.034198 0.018643 0.01766 -P 5.80748 8.77372 0.05541 0.009318 0.02127 0.007528 -P 8.75001 5.81043 5.79984 0.005063 0.012463 0.014224 -P 5.81043 8.75001 5.79984 0.012463 0.005063 0.014224 -P 5.81819 5.81819 8.79426 0.020258 0.020258 -0.015077 -P 2.92666 8.78174 8.78627 0.005664 0.011947 -0.013432 -P 8.78174 2.92666 8.78627 0.011947 0.005664 -0.013432 -P 8.78154 8.78154 2.93499 0.003942 0.003942 -0.014436 -P 2.95343 0.00776 -0.01888 -0.008399 -0.000685 0.043804 -P 0.00776 2.95343 -0.01888 -0.000685 -0.008399 0.043804 -P 0.04055 0.04055 2.91225 -0.031201 -0.031201 0.016583 -P 2.94407 0.00553 5.8682 -0.037512 -0.003631 -0.00963 -P 0.00553 2.94407 5.8682 -0.003631 -0.037512 -0.00963 -P 2.90496 5.84957 11.68873 0.002835 0.001301 0.033906 -P 11.70692 5.85858 2.93606 0.003527 -0.005972 -0.031018 -P 5.84957 2.90496 11.68873 0.001301 0.002835 0.033906 -P 5.85858 11.70692 2.93606 -0.005972 0.003527 -0.031018 -P 2.91376 5.85199 5.86948 0.027833 0.009245 -0.0122 -P 5.85199 2.91376 5.86948 0.009245 0.027833 -0.0122 -P 5.81654 5.81654 2.91065 0.023357 0.023357 0.010629 -P 2.92798 2.92798 8.7743 -0.002218 -0.002218 0.004702 -P 2.92757 8.78518 2.93379 -0.003061 -0.010893 -0.011324 -P 8.78518 2.92757 2.93379 -0.010893 -0.003061 -0.011324 -P 2.92785 2.92785 2.92715 0.008537 0.008537 -0.006866 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33593847 stress="-2.5053 1.00567 0.17919 1.00567 -2.5053 0.17919 0.17919 0.17919 -1.01385" pbc="T T T" -In 8.78546 8.78546 8.83939 -0.003013 -0.003013 -0.03702 -In 10.34252 10.34252 10.3708 0.004087 0.004087 0.003111 -In 10.28515 7.27666 7.16466 0.059324 -0.023977 0.010772 -In 7.27666 10.28515 7.16466 -0.023977 0.059324 0.010772 -In 7.22486 7.22486 10.36654 -0.00435 -0.00435 0.030729 -In 1.46741 10.25325 7.32545 0.008839 -0.030319 0.013241 -In 1.45014 7.3239 10.23751 -0.014578 0.027233 -0.023045 -In 10.25325 1.46741 7.32545 -0.030319 0.008839 0.013241 -In 10.24194 7.32268 1.47147 0.007266 -0.003345 -0.018411 -In 7.3239 1.45014 10.23751 0.027233 -0.014578 -0.023045 -In 7.32268 10.24194 1.47147 -0.003345 0.007266 -0.018411 -In 10.27261 10.27261 4.34975 -0.017677 -0.017677 0.020376 -In 10.23615 4.40996 10.23296 0.003511 -0.009124 0.004441 -In 4.40996 10.23615 10.23296 -0.009124 0.003511 0.004441 -In 7.28993 7.28993 4.349 0.035509 0.035509 0.026707 -In 7.31217 4.39149 7.32767 0.029014 -0.025455 -0.005558 -In 4.39149 7.31217 7.32767 -0.025455 0.029014 -0.005558 -In 1.4821 1.4821 10.25305 0.007772 0.007772 0.011189 -In 1.51065 10.27058 1.47396 -0.019853 -0.012393 0.019374 -In 10.27058 1.51065 1.47396 -0.012393 -0.019853 0.019374 -In 1.48248 7.31347 4.38014 0.007149 0.008476 -0.020761 -In 1.46526 4.39096 7.33271 0.017755 -0.012386 0.000219 -In 7.31347 1.48248 4.38014 0.008476 0.007149 -0.020761 -In 4.39096 1.46526 7.33271 -0.012386 0.017755 0.000219 -In 7.29528 4.34148 1.47533 0.037639 0.04588 0.024641 -In 4.34148 7.29528 1.47533 0.04588 0.037639 0.024641 -In 10.25025 4.37356 4.37756 0.019468 0.009185 -0.001126 -In 4.37356 10.25025 4.37756 0.009185 0.019468 -0.001126 -In 4.37149 4.37149 10.24989 0.025657 0.025657 0.023712 -In 1.47898 1.47898 4.4213 -0.010355 -0.010355 -0.073419 -In 1.46168 4.3988 1.46901 0.000602 -0.03136 0.018452 -In 4.3988 1.46168 1.46901 -0.03136 0.000602 0.018452 -In 4.37851 4.37851 4.41799 0.002386 0.002386 -0.054182 -P 0.03186 0.03186 8.7897 -0.00288 -0.00288 0.00908 -P 0.0494 8.78892 0.0533 -0.006219 -0.038894 0.018343 -P 8.78892 0.0494 0.0533 -0.038894 -0.006219 0.018343 -P 0.04279 8.81107 5.80442 -0.025771 -0.010776 -0.007047 -P 11.69664 5.86968 8.75731 -0.015826 0.005777 0.017883 -P 8.81107 0.04279 5.80442 -0.010776 -0.025771 -0.007047 -P 8.77561 5.80821 0.05445 0.021737 0.005844 0.007434 -P 5.86968 11.69664 8.75731 0.005777 -0.015826 0.017883 -P 5.80821 8.77561 0.05445 0.005844 0.021737 0.007434 -P 8.75575 5.81447 5.80417 -0.016823 0.007561 -0.020811 -P 5.81447 8.75575 5.80417 0.007561 -0.016823 -0.020811 -P 5.8259 5.8259 8.79051 -0.004267 -0.004267 0.019206 -P 2.92686 8.78148 8.78212 0.008105 -0.00089 0.000224 -P 8.78148 2.92686 8.78212 -0.00089 0.008105 0.000224 -P 8.78252 8.78252 2.93598 -0.008136 -0.008136 -0.007732 -P 2.95077 0.00989 -0.01537 0.00451 -0.023955 0.011078 -P 0.00989 2.95077 -0.01537 -0.023955 0.00451 0.011078 -P 0.03947 0.03947 2.9104 -0.046473 -0.046473 0.025113 -P 2.93774 0.00334 5.86585 -0.002703 -0.002973 -0.003834 -P 0.00334 2.93774 5.86585 -0.002973 -0.002703 -0.003834 -P 2.90839 5.84749 11.69211 0.009225 0.004027 0.014788 -P 0.00088 5.85707 2.93615 0.005408 -0.005351 -0.016269 -P 5.84749 2.90839 11.69211 0.004027 0.009225 0.014788 -P 5.85707 0.00088 2.93615 -0.005351 0.005408 -0.016269 -P 2.91865 5.85427 5.86684 0.028103 -0.004935 -0.007719 -P 5.85427 2.91865 5.86684 -0.004935 0.028103 -0.007719 -P 5.81835 5.81835 2.9074 0.034121 0.034121 0.025428 -P 2.92879 2.92879 8.78851 -0.02118 -0.02118 -0.102837 -P 2.92752 8.78624 2.93159 -0.011709 -0.036968 0.00253 -P 8.78624 2.92752 2.93159 -0.036968 -0.011709 0.00253 -P 2.92703 2.92703 2.9292 0.013741 0.013741 0.002859 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34103578 stress="-2.44319 0.775 0.00706 0.775 -2.44319 0.00706 0.00706 0.00706 -1.07159" pbc="T T T" -In 8.78496 8.78496 8.82997 -0.007537 -0.007537 -0.036533 -In 10.33961 10.33961 10.37302 0.001678 0.001678 0.008026 -In 10.29562 7.26868 7.17353 0.029157 -0.026737 0.01461 -In 7.26868 10.29562 7.17353 -0.026737 0.029157 0.01461 -In 7.22751 7.22751 10.37067 0.000416 0.000416 0.013865 -In 1.46528 10.24773 7.32449 0.006845 -5.5e-5 0.005939 -In 1.45277 7.32464 10.2369 -0.004492 -0.002616 -0.0084 -In 10.24773 1.46528 7.32449 -5.5e-5 0.006845 0.005939 -In 10.24295 7.32181 1.47124 0.004729 -0.006875 0.006294 -In 7.32464 1.45277 10.2369 -0.002616 -0.004492 -0.0084 -In 7.32181 10.24295 1.47124 -0.006875 0.004729 0.006294 -In 10.27081 10.27081 4.35378 -0.034265 -0.034265 0.012535 -In 10.23627 4.40728 10.23307 0.013432 -0.005046 0.005879 -In 4.40728 10.23627 10.23307 -0.005046 0.013432 0.005879 -In 7.29307 7.29307 4.35316 0.03244 0.03244 0.015512 -In 7.31594 4.39287 7.32471 0.005341 -0.006603 0.006066 -In 4.39287 7.31594 7.32471 -0.006603 0.005341 0.006066 -In 1.47839 1.47839 10.25336 0.011386 0.011386 -0.001186 -In 1.50814 10.26909 1.47493 -0.017616 -0.021901 0.017757 -In 10.26909 1.50814 1.47493 -0.021901 -0.017616 0.017757 -In 1.48277 7.31517 4.38036 -0.003609 -0.016481 -0.013165 -In 1.47262 4.38474 7.32666 -0.012431 0.009887 -0.002936 -In 7.31517 1.48277 4.38036 -0.016481 -0.003609 -0.013165 -In 4.38474 1.47262 7.32666 0.009887 -0.012431 -0.002936 -In 7.29884 4.3465 1.47695 0.015211 0.025687 0.008929 -In 4.3465 7.29884 1.47695 0.025687 0.015211 0.008929 -In 10.24983 4.37458 4.37783 0.015128 -0.005111 -0.011586 -In 4.37458 10.24983 4.37783 -0.005111 0.015128 -0.011586 -In 4.37719 4.37719 10.25027 -0.012513 -0.012513 -0.001973 -In 1.47572 1.47572 4.41334 -0.006719 -0.006719 -0.030803 -In 1.46335 4.39461 1.47064 -0.001354 -0.000987 0.002313 -In 4.39461 1.46335 1.47064 -0.000987 -0.001354 0.002313 -In 4.38107 4.38107 4.40976 0.011765 0.011765 -0.018485 -P 0.0268 0.0268 8.78747 0.008684 0.008684 0.022038 -P 0.04851 8.78431 0.05413 0.000362 -0.008492 -0.002669 -P 8.78431 0.04851 0.05413 -0.008492 0.000362 -0.002669 -P 0.03831 8.80835 5.80569 0.00334 -0.023376 -0.011996 -P 11.7052 5.86059 8.75984 -0.00176 -8.2e-5 0.00506 -P 8.80835 0.03831 5.80569 -0.023376 0.00334 -0.011996 -P 8.77905 5.80928 0.05459 0.015267 0.000103 -0.006145 -P 5.86059 11.7052 8.75984 -8.2e-5 -0.00176 0.00506 -P 5.80928 8.77905 0.05459 0.000103 0.015267 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2.92715 2.92715 8.78708 0.003611 0.003611 -0.03498 -P 2.92629 8.78313 2.93045 0.005374 0.00196 0.0142 -P 8.78313 2.92629 2.93045 0.00196 0.005374 0.0142 -P 2.92791 2.92791 2.9308 -0.001548 -0.001548 -0.000174 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3415103 stress="-2.40387 0.63106 -0.10014 0.63106 -2.40387 -0.10014 -0.10014 -0.10014 -1.10629" pbc="T T T" -In 8.78464 8.78464 8.82404 -0.010422 -0.010422 -0.036866 -In 10.33777 10.33777 10.37442 0.000355 0.000355 0.011034 -In 10.30221 7.26366 7.17911 0.009259 -0.027689 0.016751 -In 7.26366 10.30221 7.17911 -0.027689 0.009259 0.016751 -In 7.22919 7.22919 10.37328 0.003339 0.003339 0.003143 -In 1.46394 10.24425 7.32388 0.005533 0.019002 0.001326 -In 1.45442 7.3251 10.23652 0.001693 -0.021344 0.000736 -In 10.24425 1.46394 7.32388 0.019002 0.005533 0.001326 -In 10.2436 7.32127 1.47109 0.003118 -0.00919 0.022017 -In 7.3251 1.45442 10.23652 -0.021344 0.001693 0.000736 -In 7.32127 10.2436 1.47109 -0.00919 0.003118 0.022017 -In 10.26968 10.26968 4.35632 -0.044761 -0.044761 0.007619 -In 10.23634 4.40559 10.23313 0.019697 -0.002414 0.006761 -In 4.40559 10.23634 10.23313 -0.002414 0.019697 0.006761 -In 7.29505 7.29505 4.35578 0.030574 0.030574 0.008449 -In 7.31831 4.39374 7.32284 -0.009467 0.005253 0.013283 -In 4.39374 7.31831 7.32284 0.005253 -0.009467 0.013283 -In 1.47605 1.47605 10.25355 0.013565 0.013565 -0.008868 -In 1.50655 10.26816 1.47553 -0.016268 -0.027945 0.016756 -In 10.26816 1.50655 1.47553 -0.027945 -0.016268 0.016756 -In 1.48295 7.31624 4.3805 -0.010433 -0.032138 -0.00828 -In 1.47726 4.38082 7.32285 -0.031302 0.023866 -0.005152 -In 7.31624 1.48295 4.3805 -0.032138 -0.010433 -0.00828 -In 4.38082 1.47726 7.32285 0.023866 -0.031302 -0.005152 -In 7.30108 4.34967 1.47796 0.001243 0.013173 -0.000881 -In 4.34967 7.30108 1.47796 0.013173 0.001243 -0.000881 -In 10.24957 4.37522 4.378 0.012504 -0.01405 -0.018079 -In 4.37522 10.24957 4.378 -0.01405 0.012504 -0.018079 -In 4.38078 4.38078 10.25051 -0.035956 -0.035956 -0.017263 -In 1.47366 1.47366 4.40831 -0.004298 -0.004298 -0.003776 -In 1.4644 4.39196 1.47167 -0.002693 0.018172 -0.007889 -In 4.39196 1.4644 1.47167 0.018172 -0.002693 -0.007889 -In 4.38269 4.38269 4.40456 0.017795 0.017795 0.004185 -P 0.02361 0.02361 8.78606 0.015841 0.015841 0.030192 -P 0.04794 8.7814 0.05465 0.004676 0.01075 -0.016032 -P 8.7814 0.04794 0.05465 0.01075 0.004676 -0.016032 -P 0.03548 8.80663 5.80649 0.021515 -0.031587 -0.014993 -P 0.00307 5.85487 8.76143 0.007142 -0.003779 -0.002629 -P 8.80663 0.03548 5.80649 -0.031587 0.021515 -0.014993 -P 8.78121 5.80995 0.05468 0.011138 -0.003603 -0.014786 -P 5.85487 0.00307 8.76143 -0.003779 0.007142 -0.002629 -P 5.80995 8.78121 0.05468 -0.003603 0.011138 -0.014786 -P 8.75895 5.81996 5.80521 0.027718 -0.001902 -0.002891 -P 5.81996 8.75895 5.80521 -0.001902 0.027718 -0.002891 -P 5.83323 5.83323 8.78979 -0.002788 -0.002788 -0.007436 -P 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stress="-2.28436 0.03748 0.01371 0.03748 -2.28436 0.01371 0.01371 0.01371 -1.23201" pbc="T T T" -In 8.7819 8.7819 8.80486 0.008742 0.008742 -0.012549 -In 10.33423 10.33423 10.37942 -0.015889 -0.015889 -0.027123 -In 10.31708 7.24812 7.19352 -0.015135 0.013311 -0.002573 -In 7.24812 10.31708 7.19352 0.013311 -0.015135 -0.002573 -In 7.23317 7.23317 10.37904 0.00303 0.00303 -0.028795 -In 1.46243 10.24127 7.32295 -0.0017 0.015458 -0.004214 -In 1.45802 7.32166 10.23591 -0.005151 -0.00745 0.008821 -In 10.24127 1.46243 7.32295 0.015458 -0.0017 -0.004214 -In 10.24549 7.31833 1.47529 0.019487 -0.002257 -0.011365 -In 7.32166 1.45802 10.23591 -0.00745 -0.005151 0.008821 -In 7.31833 10.24549 1.47529 -0.002257 0.019487 -0.011365 -In 10.25833 10.25833 4.36287 -0.012309 -0.012309 0.028601 -In 10.24049 4.40178 10.23464 0.0139 -4.5e-5 -0.006853 -In 4.40178 10.24049 10.23464 -4.5e-5 0.0139 -0.006853 -In 7.30517 7.30517 4.36266 0.030216 0.030216 0.03601 -In 7.32107 4.39652 7.32187 -0.010613 -0.005827 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10.33036 10.3783 -0.006332 -0.006332 -0.031345 -In 10.32248 7.24215 7.20036 0.001866 0.003473 0.008028 -In 7.24215 10.32248 7.20036 0.003473 0.001866 0.008028 -In 7.23556 7.23556 10.37809 0.000525 0.000525 -0.020266 -In 1.46145 10.24184 7.32193 0.00828 0.004673 0.006722 -In 1.45913 7.31896 10.23679 0.018123 -0.001192 0.00341 -In 10.24184 1.46145 7.32193 0.004673 0.00828 0.006722 -In 10.24903 7.31656 1.47587 0.004912 -0.005919 -0.013087 -In 7.31896 1.45913 10.23679 -0.001192 0.018123 0.00341 -In 7.31656 10.24903 1.47587 -0.005919 0.004912 -0.013087 -In 10.25104 10.25104 4.36993 0.004141 0.004141 0.021077 -In 10.24441 4.39988 10.23448 0.003732 -0.020496 0.010219 -In 4.39988 10.24441 10.23448 -0.020496 0.003732 0.010219 -In 7.31423 7.31423 4.37087 -0.006149 -0.006149 0.02362 -In 7.32103 4.39713 7.31929 -0.002743 -0.006502 0.011529 -In 4.39713 7.32103 7.31929 -0.006502 -0.002743 0.011529 -In 1.47719 1.47719 10.25132 -0.002384 -0.002384 -0.003307 -In 1.49797 10.2564 1.48141 -0.013152 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10.24827 10.24827 4.37668 -0.001381 -0.001381 0.010456 -In 10.24682 4.39539 10.23626 -0.008449 -0.001184 -0.007333 -In 4.39539 10.24682 10.23626 -0.001184 -0.008449 -0.007333 -In 7.31728 7.31728 4.37853 0.003284 0.003284 -0.003287 -In 7.32069 4.39641 7.32021 -0.003457 0.001497 0.012701 -In 4.39641 7.32069 7.32021 0.001497 -0.003457 0.012701 -In 1.47785 1.47785 10.25036 0.004654 0.004654 -0.012786 -In 1.49451 10.25416 1.48182 -0.013556 0.009398 0.00227 -In 10.25416 1.49451 1.48182 0.009398 -0.013556 0.00227 -In 1.48589 7.30785 4.37619 0.003749 -0.008001 0.005009 -In 1.48252 4.37416 7.30889 -0.00683 0.009508 0.001965 -In 7.30785 1.48589 4.37619 -0.008001 0.003749 0.005009 -In 4.37416 1.48252 7.30889 0.009508 -0.00683 0.001965 -In 7.30988 4.36385 1.4813 -0.006097 0.014053 0.001069 -In 4.36385 7.30988 1.4813 0.014053 -0.006097 0.001069 -In 10.25631 4.3705 4.37578 -0.000411 0.002335 -0.00012 -In 4.3705 10.25631 4.37578 0.002335 -0.000411 -0.00012 -In 4.37908 4.37908 10.25023 -0.002139 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26853891 stress="-3.2197 5.08787 0.13146 5.08787 -3.2197 0.13146 0.13146 0.13146 -0.25066" pbc="T T T" -In 8.78091 8.78091 8.90548 0.002804 0.002804 -0.197759 -In 10.34809 10.34809 10.32649 0.102463 0.102463 0.197895 -In 10.21778 7.34297 7.0626 0.103766 -0.088905 0.080145 -In 7.34297 10.21778 7.0626 -0.088905 0.103766 0.080145 -In 7.21292 7.21292 10.32593 -0.08411 -0.08411 0.198365 -In 1.47044 10.27416 7.3394 0.010425 -0.039152 -0.025395 -In 1.42926 7.35633 10.25004 -0.002155 -0.044114 -0.034491 -In 10.27416 1.47044 7.3394 -0.039152 0.010425 -0.025395 -In 10.23674 7.32434 1.45861 0.005079 -0.003201 -0.006423 -In 7.35633 1.42926 10.25004 -0.044114 -0.002155 -0.034491 -In 7.32434 10.23674 1.45861 -0.003201 0.005079 -0.006423 -In 10.26339 10.26339 4.34132 -0.013478 -0.013478 0.059437 -In 10.21109 4.42065 10.25639 0.083812 -0.022858 0.003242 -In 4.42065 10.21109 10.25639 -0.022858 0.083812 0.003242 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pbc="T T T" -In 8.78265 8.78265 8.78614 -0.003912 -0.003912 -0.002113 -In 10.32763 10.32763 10.36876 0.011007 0.011007 -0.006022 -In 10.32806 7.2372 7.20672 0.007743 -0.006884 0.000487 -In 7.2372 10.32806 7.20672 -0.006884 0.007743 0.000487 -In 7.23635 7.23635 10.36966 -0.004858 -0.004858 -0.009071 -In 1.46157 10.24387 7.3235 0.000264 0.001024 -0.003242 -In 1.46495 7.31787 10.23741 -0.002662 -0.003288 0.002511 -In 10.24387 1.46157 7.3235 0.001024 0.000264 -0.003242 -In 10.25179 7.31396 1.47307 -0.004586 0.004423 0.000629 -In 7.31787 1.46495 10.23741 -0.003288 -0.002662 0.002511 -In 7.31396 10.25179 1.47307 0.004423 -0.004586 0.000629 -In 10.24696 10.24696 4.38142 0.002929 0.002929 -0.003425 -In 10.24673 4.39291 10.2362 0.003889 0.002105 0.005159 -In 4.39291 10.24673 10.2362 0.002105 0.003889 0.005159 -In 7.31892 7.31892 4.38178 -0.003816 -0.003816 -0.001696 -In 7.32003 4.3962 7.3226 -0.002607 -0.002414 -0.00695 -In 4.3962 7.32003 7.3226 -0.002414 -0.002607 -0.00695 -In 1.47871 1.47871 10.24809 -0.000898 -0.000898 0.008997 -In 1.49085 10.25448 1.48229 -0.001127 0.004723 -0.00252 -In 10.25448 1.49085 1.48229 0.004723 -0.001127 -0.00252 -In 1.48708 7.30638 4.3765 0.00258 0.00796 -0.004741 -In 1.48251 4.37419 7.30861 0.000211 0.002662 0.006938 -In 7.30638 1.48708 4.3765 0.00796 0.00258 -0.004741 -In 4.37419 1.48251 7.30861 0.002662 0.000211 0.006938 -In 7.30936 4.36708 1.48129 0.001158 0.003003 0.002135 -In 4.36708 7.30936 1.48129 0.003003 0.001158 0.002135 -In 10.25727 4.36945 4.37603 -0.002353 0.001094 -0.000944 -In 4.36945 10.25727 4.37603 0.001094 -0.002353 -0.000944 -In 4.37845 4.37845 10.24821 0.002038 0.002038 0.007267 -In 1.4632 1.4632 4.39008 0.002977 0.002977 0.002323 -In 1.46748 4.38926 1.46136 -0.004396 0.000738 -0.004112 -In 4.38926 1.46748 1.46136 0.000738 -0.004396 -0.004112 -In 4.3931 4.3931 4.3879 -0.003025 -0.003025 0.00261 -P 0.02114 0.02114 8.79017 0.003487 0.003487 -0.001855 -P 0.04509 8.77345 0.04418 -0.007014 0.000509 -0.002469 -P 8.77345 0.04509 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11.70505 0.000745 0.003821 -0.000537 -P 0.00988 5.8469 2.93121 -0.005181 0.005285 0.002637 -P 5.85241 2.92556 11.70505 0.003821 0.000745 -0.000537 -P 5.8469 0.00988 2.93121 0.005285 -0.005181 0.002637 -P 2.93495 5.85222 5.85644 0.002879 0.002743 0.000448 -P 5.85222 2.93495 5.85644 0.002743 0.002879 0.000448 -P 5.85246 5.85246 2.92116 -0.001967 -0.001967 0.008922 -P 2.92893 2.92893 8.78228 -0.003283 -0.003283 -0.007913 -P 2.92896 8.78189 2.93139 -0.002993 -0.004329 -0.002435 -P 8.78189 2.92896 2.93139 -0.004329 -0.002993 -0.002435 -P 2.9275 2.9275 2.92749 0.003756 0.003756 0.006568 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35003174 stress="-2.16221 -0.11306 0.04004 -0.11306 -2.16221 0.04004 0.04004 0.04004 -1.42321" pbc="T T T" -In 8.78264 8.78264 8.78601 -0.003854 -0.003854 -0.002539 -In 10.32764 10.32764 10.36852 0.011104 0.011104 -0.006488 -In 10.32821 7.23706 7.20681 0.008193 -0.007109 0.001084 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0.002717 0.008647 -0.005279 -In 1.48251 4.37419 7.30859 0.000593 0.002271 0.007148 -In 7.30629 1.48716 4.37652 0.008647 0.002717 -0.005279 -In 4.37419 1.48251 7.30859 0.002271 0.000593 0.007148 -In 7.30933 4.36728 1.48129 0.001547 0.002735 0.002195 -In 4.36728 7.30933 1.48129 0.002735 0.001547 0.002195 -In 10.25733 4.36939 4.37604 -0.002316 0.000874 -0.000957 -In 4.36939 10.25733 4.37604 0.000874 -0.002316 -0.000957 -In 4.37842 4.37842 10.24809 0.002183 0.002183 0.008405 -In 1.46322 1.46322 4.38995 0.003128 0.003128 0.002278 -In 1.46757 4.38921 1.46129 -0.004701 0.000903 -0.004621 -In 4.38921 1.46757 1.46129 0.000903 -0.004701 -0.004621 -In 4.39306 4.39306 4.38782 -0.003068 -0.003068 0.00266 -P 0.02122 0.02122 8.79015 0.00341 0.00341 -0.001618 -P 0.04509 8.77348 0.04398 -0.007606 0.000247 -0.001559 -P 8.77348 0.04509 0.04398 0.000247 -0.007606 -0.001559 -P 0.03944 8.7883 5.81224 -0.000111 -0.004457 -0.000143 -P 0.02819 5.82983 8.77071 -6.7e-5 -0.000743 0.00934 -P 8.7883 0.03944 5.81224 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0.005723 -0.005826 0.00266 -P 2.93497 5.85216 5.8564 0.003211 0.003041 0.00114 -P 5.85216 2.93497 5.8564 0.003041 0.003211 0.00114 -P 5.85251 5.85251 2.92132 -0.001562 -0.001562 0.008883 -P 2.92894 2.92894 8.78241 -0.003257 -0.003257 -0.010031 -P 2.92896 8.78193 2.93128 -0.003098 -0.004762 -0.001857 -P 8.78193 2.92896 2.93128 -0.004762 -0.003098 -0.001857 -P 2.92752 2.92752 2.92738 0.003625 0.003625 0.007197 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35006895 stress="-2.13899 -0.08189 -0.01199 -0.08189 -2.13899 -0.01199 -0.01199 -0.01199 -1.46582" pbc="T T T" -In 8.78205 8.78205 8.78495 0.001931 0.001931 -0.005474 -In 10.32924 10.32924 10.36626 0.000868 0.000868 -0.009254 -In 10.33015 7.23527 7.20747 0.000293 -0.002623 0.005193 -In 7.23527 10.33015 7.20747 -0.002623 0.000293 0.005193 -In 7.23548 7.23548 10.36646 -0.002336 -0.002336 -0.008178 -In 1.46135 10.24448 7.32336 0.004109 -0.002296 -0.005203 -In 1.4654 7.31747 10.23773 -9.8e-5 0.004001 0.003353 -In 10.24448 1.46135 7.32336 -0.002296 0.004109 -0.005203 -In 10.25133 7.3143 1.47274 -0.006443 0.002577 0.001162 -In 7.31747 1.4654 10.23773 0.004001 -9.8e-5 0.003353 -In 7.3143 10.25133 1.47274 0.002577 -0.006443 0.001162 -In 10.24687 10.24687 4.38277 -0.002608 -0.002608 0.002897 -In 10.24735 4.3922 10.23701 -0.004971 7.4e-5 0.004996 -In 4.3922 10.24735 10.23701 7.4e-5 -0.004971 0.004996 -In 7.319 7.319 4.3829 -0.001471 -0.001471 0.002036 -In 7.3194 4.39573 7.32246 0.004899 -0.001605 -0.002536 -In 4.39573 7.3194 7.32246 -0.001605 0.004899 -0.002536 -In 1.47889 1.47889 10.24861 0.001428 0.001428 0.002218 -In 1.48929 10.25524 1.48209 -0.001904 -0.004844 0.001317 -In 10.25524 1.48929 1.48209 -0.004844 -0.001904 0.001317 -In 1.48794 7.30702 4.37588 -0.001027 0.00093 -0.000269 -In 1.48259 4.37452 7.30951 -0.001937 0.001605 -0.002425 -In 7.30702 1.48794 4.37588 0.00093 -0.001027 -0.000269 -In 4.37452 1.48259 7.30951 0.001605 -0.001937 -0.002425 -In 7.30938 4.36875 1.48159 0.00255 0.001816 0.000628 -In 4.36875 7.30938 1.48159 0.001816 0.00255 0.000628 -In 10.25733 4.36916 4.37599 -0.004448 -0.001684 -0.00371 -In 4.36916 10.25733 4.37599 -0.001684 -0.004448 -0.00371 -In 4.37851 4.37851 10.2486 -0.004392 -0.004392 0.001918 -In 1.46378 1.46378 4.38955 0.003307 0.003307 0.003165 -In 1.46737 4.38904 1.46026 -0.002561 0.005948 0.005144 -In 4.38904 1.46737 1.46026 0.005948 -0.002561 0.005144 -In 4.39242 4.39242 4.38779 0.001507 0.001507 0.009658 -P 0.02212 0.02212 8.78983 0.006672 0.006672 -0.004548 -P 0.04403 8.77367 0.04266 -0.003982 0.001689 0.003345 -P 8.77367 0.04403 0.04266 0.001689 -0.003982 0.003345 -P 0.03976 8.78746 5.81286 -0.000669 -0.00051 -0.00225 -P 0.02864 5.82908 8.7727 0.002484 -0.002572 0.001415 -P 8.78746 0.03976 5.81286 -0.00051 -0.000669 -0.00225 -P 8.79168 5.81364 0.04261 -0.001367 0.004352 0.004391 -P 5.82908 0.02864 8.7727 -0.002572 0.002484 0.001415 -P 5.81364 8.79168 0.04261 0.004352 -0.001367 0.004391 -P 8.77763 5.81778 5.81308 -0.000684 0.001407 -0.000903 -P 5.81778 8.77763 5.81308 0.001407 -0.000684 -0.000903 -P 5.835 5.835 8.78994 -0.005393 -0.005393 -0.006963 -P 2.92887 8.78205 8.77968 2.9e-5 -0.000114 -0.000445 -P 8.78205 2.92887 8.77968 -0.000114 2.9e-5 -0.000445 -P 8.78285 8.78285 2.92429 -0.000195 -0.000195 -0.000943 -P 2.93075 0.00386 -0.00265 0.001479 -0.00119 0.00124 -P 0.00386 2.93075 -0.00265 -0.00119 0.001479 0.00124 -P 0.00503 0.00503 2.92303 0.002956 0.002956 -0.002104 -P 2.92158 0.00433 5.85677 0.008156 -0.001926 0.001906 -P 0.00433 2.92158 5.85677 -0.001926 0.008156 0.001906 -P 2.92636 5.8529 11.70516 -0.00045 0.001051 0.00349 -P 0.00974 5.84715 2.93137 -0.003302 0.003656 -0.003335 -P 5.8529 2.92636 11.70516 0.001051 -0.00045 0.00349 -P 5.84715 0.00974 2.93137 0.003656 -0.003302 -0.003335 -P 2.93555 5.85226 5.8564 -0.007949 0.000242 -0.000966 -P 5.85226 2.93555 5.8564 0.000242 -0.007949 -0.000966 -P 5.85253 5.85253 2.92347 -0.001641 -0.001641 -0.001843 -P 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0.004946 0.000494 0.003593 -In 7.31436 10.25125 1.4727 0.002487 -0.007005 0.001111 -In 10.24686 10.24686 4.38293 -0.003465 -0.003465 0.004372 -In 10.24744 4.39212 10.23713 -0.006133 -0.00051 0.005229 -In 4.39212 10.24744 10.23713 -0.00051 -0.006133 0.005229 -In 7.319 7.319 4.38303 -0.001071 -0.001071 0.002888 -In 7.31931 4.39567 7.32242 0.005728 -0.001657 -0.001826 -In 4.39567 7.31931 7.32242 -0.001657 0.005728 -0.001826 -In 1.47891 1.47891 10.24871 0.001869 0.001869 0.001338 -In 1.48909 10.25535 1.48205 -0.00259 -0.005937 0.001865 -In 10.25535 1.48909 1.48205 -0.005937 -0.00259 0.001865 -In 1.48806 7.30713 4.37578 -0.001269 3.8e-5 0.000247 -In 1.48261 4.37456 7.30964 -0.002283 0.001581 -0.003576 -In 7.30713 1.48806 4.37578 3.8e-5 -0.001269 0.000247 -In 4.37456 1.48261 7.30964 0.001581 -0.002283 -0.003576 -In 7.30939 4.36897 1.48164 0.002698 0.002118 0.000481 -In 4.36897 7.30939 1.48164 0.002118 0.002698 0.000481 -In 10.25733 4.36912 4.37598 -0.00474 -0.002197 -0.004124 -In 4.36912 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4.39426 7.32002 7.32127 -0.003537 0.000926 0.003312 -In 1.47978 1.47978 10.25039 0.00569 0.00569 -0.002972 -In 1.48569 10.25485 1.48221 -0.003454 0.005134 -0.00439 -In 10.25485 1.48569 1.48221 0.005134 -0.003454 -0.00439 -In 1.48915 7.30854 4.37463 -0.005146 -0.003858 -0.012556 -In 1.48202 4.37571 7.31024 0.003276 -0.007972 0.00335 -In 7.30854 1.48915 4.37463 -0.003858 -0.005146 -0.012556 -In 4.37571 1.48202 7.31024 -0.007972 0.003276 0.00335 -In 7.31035 4.37248 1.48239 -0.005125 -0.004717 -0.003722 -In 4.37248 7.31035 1.48239 -0.004717 -0.005125 -0.003722 -In 10.25578 4.36797 4.37454 0.007375 0.012246 -0.00284 -In 4.36797 10.25578 4.37454 0.012246 0.007375 -0.00284 -In 4.37699 4.37699 10.25004 -0.000806 -0.000806 0.000625 -In 1.4661 1.4661 4.38974 -0.002721 -0.002721 0.00586 -In 1.4662 4.39083 1.46014 -0.001043 0.00164 0.005472 -In 4.39083 1.4662 1.46014 0.00164 -0.001043 0.005472 -In 4.39173 4.39173 4.39119 -0.005818 -0.005818 -0.010014 -P 0.02631 0.02631 8.78754 0.002143 0.002143 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10.24499 7.31991 0.004168 -0.002764 4.0e-5 -In 1.46664 7.31973 10.24118 -0.00131 -0.002425 0.002206 -In 10.24499 1.46341 7.31991 -0.002764 0.004168 4.0e-5 -In 10.24692 7.31684 1.47227 0.001151 0.001316 -0.002914 -In 7.31973 1.46664 10.24118 -0.002425 -0.00131 0.002206 -In 7.31684 10.24692 1.47227 0.001316 0.001151 -0.002914 -In 10.24553 10.24553 4.38755 0.001886 0.001886 -0.000555 -In 10.24501 4.39028 10.24207 0.001772 0.002519 -0.000477 -In 4.39028 10.24501 10.24207 0.002519 0.001772 -0.000477 -In 7.31865 7.31865 4.38661 -0.00294 -0.00294 0.004528 -In 7.3206 4.39287 7.321 -0.001394 0.001168 -0.002846 -In 4.39287 7.3206 7.321 0.001168 -0.001394 -0.002846 -In 1.48112 1.48112 10.25106 -0.000856 -0.000856 -0.000115 -In 1.48302 10.25523 1.48171 0.002309 -0.000996 0.001989 -In 10.25523 1.48302 1.48171 -0.000996 0.002309 0.001989 -In 1.48914 7.30891 4.37215 -0.008943 0.000253 0.003526 -In 1.4821 4.37534 7.31109 0.000356 -0.000576 -0.000457 -In 7.30891 1.48914 4.37215 0.000253 -0.008943 0.003526 -In 4.37534 1.4821 7.31109 -0.000576 0.000356 -0.000457 -In 7.31026 4.37407 1.48235 -0.003259 -0.002799 0.000192 -In 4.37407 7.31026 1.48235 -0.002799 -0.003259 0.000192 -In 10.25581 4.36893 4.37323 0.002184 0.004463 0.000699 -In 4.36893 10.25581 4.37323 0.004463 0.002184 0.000699 -In 4.3759 4.3759 10.251 0.00081 0.00081 0.003379 -In 1.46716 1.46716 4.39071 -0.001582 -0.001582 -0.002116 -In 1.46533 4.39222 1.46092 0.00162 0.000229 0.003907 -In 4.39222 1.46533 1.46092 0.000229 0.00162 0.003907 -In 4.39055 4.39055 4.39198 0.00266 0.00266 -0.00088 -P 0.0292 0.0292 8.78401 -0.000145 -0.000145 0.005458 -P 0.03832 8.77554 0.04018 0.000119 0.005923 -0.002987 -P 8.77554 0.03832 0.04018 0.005923 0.000119 -0.002987 -P 0.03977 8.78476 5.81451 -1.0e-6 -0.001002 0.00116 -P 0.03168 5.82495 8.77969 0.001215 0.000615 0.003663 -P 8.78476 0.03977 5.81451 -0.001002 -1.0e-6 0.00116 -P 8.78829 5.81872 0.0398 -0.002484 0.000106 -0.002306 -P 5.82495 0.03168 8.77969 0.000615 0.001215 0.003663 -P 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6.8e-5 -In 4.36941 10.25597 4.37306 0.002608 -0.00027 6.8e-5 -In 4.37578 4.37578 10.2514 0.000212 0.000212 0.001895 -In 1.46722 1.46722 4.39071 -0.002247 -0.002247 -0.001242 -In 1.46531 4.39246 1.46132 0.002047 -0.002233 0.002498 -In 4.39246 1.46531 1.46132 -0.002233 0.002047 0.002498 -In 4.39055 4.39055 4.39204 0.002045 0.002045 -0.000242 -P 0.02966 0.02966 8.78384 0.00084 0.00084 0.001076 -P 0.03794 8.7761 0.03979 0.000709 0.004185 -0.002082 -P 8.7761 0.03794 0.03979 0.004185 0.000709 -0.002082 -P 0.03971 8.78453 5.81478 -0.001587 0.001083 0.001703 -P 0.03195 5.82472 8.78041 0.001505 0.000121 0.000349 -P 8.78453 0.03971 5.81478 0.001083 -0.001587 0.001703 -P 8.78787 5.81904 0.03945 -0.002557 0.00013 -0.001403 -P 5.82472 0.03195 8.78041 0.000121 0.001505 0.000349 -P 5.81904 8.78787 0.03945 0.00013 -0.002557 -0.001403 -P 8.77945 5.81754 5.81494 -0.000394 0.001348 0.002524 -P 5.81754 8.77945 5.81494 0.001348 -0.000394 0.002524 -P 5.82723 5.82723 8.78374 -0.000989 -0.000989 0.000259 -P 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2.92933 2.92479 -0.002346 -0.002346 0.004575 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35023943 stress="-1.99531 -0.03574 0.01506 -0.03574 -1.99531 0.01506 0.01506 0.01506 -1.7084" pbc="T T T" -In 8.78299 8.78299 8.77725 -0.00343 -0.00343 -0.000937 -In 10.33377 10.33377 10.34816 0.004473 0.004473 -0.00059 -In 10.33721 7.22704 7.21494 0.002975 -0.000779 0.004904 -In 7.22704 10.33721 7.21494 -0.000779 0.002975 0.004904 -In 7.23041 7.23041 10.34725 -0.000338 -0.000338 -0.001028 -In 1.46468 10.24453 7.31936 -0.001982 0.003185 0.00228 -In 1.46655 7.31992 10.24235 -0.003371 0.003247 0.000508 -In 10.24453 1.46468 7.31936 0.003185 -0.001982 0.00228 -In 10.24664 7.31753 1.47156 -0.003002 0.003291 -0.008468 -In 7.31992 1.46655 10.24235 0.003247 -0.003371 0.000508 -In 7.31753 10.24664 1.47156 0.003291 -0.003002 -0.008468 -In 10.24583 10.24583 4.38797 -0.002451 -0.002451 0.003484 -In 10.24462 4.39051 10.24273 0.000186 -0.00082 0.002469 -In 4.39051 10.24462 10.24273 -0.00082 0.000186 0.002469 -In 7.31807 7.31807 4.38791 0.00564 0.00564 -5.6e-5 -In 7.32058 4.39248 7.3203 -5.2e-5 -0.003879 0.003308 -In 4.39248 7.32058 7.3203 -0.003879 -5.2e-5 0.003308 -In 1.48155 1.48155 10.25134 0.001415 0.001415 0.003534 -In 1.48229 10.25521 1.48188 0.006566 0.001587 -0.000479 -In 10.25521 1.48229 1.48188 0.001587 0.006566 -0.000479 -In 1.48734 7.30913 4.37175 0.00239 0.000705 0.002098 -In 1.48221 4.37505 7.31138 -0.001781 0.001722 -0.00375 -In 7.30913 1.48734 4.37175 0.000705 0.00239 0.002098 -In 4.37505 1.48221 7.31138 0.001722 -0.001781 -0.00375 -In 7.30957 4.37423 1.48237 0.001693 -0.005197 -0.002572 -In 4.37423 7.30957 1.48237 -0.005197 0.001693 -0.002572 -In 10.25626 4.37026 4.37277 -0.00473 -0.001016 -0.000735 -In 4.37026 10.25626 4.37277 -0.001016 -0.00473 -0.000735 -In 4.37557 4.37557 10.25212 -0.000733 -0.000733 -0.001009 -In 1.46732 1.46732 4.39072 -0.003664 -0.003664 0.000184 -In 1.46526 4.3929 1.46205 0.002998 -0.006983 -0.000286 -In 4.3929 1.46526 1.46205 -0.006983 0.002998 -0.000286 -In 4.39055 4.39055 4.39216 0.001129 0.001129 0.000702 -P 0.03047 0.03047 8.78352 0.002683 0.002683 -0.006761 -P 0.03726 8.77711 0.03909 0.001746 0.001084 -0.00041 -P 8.77711 0.03726 0.03909 0.001084 0.001746 -0.00041 -P 0.03959 8.78412 5.81527 -0.004443 0.004809 0.002715 -P 0.03244 5.82432 8.7817 0.002034 -0.000774 -0.005515 -P 8.78412 0.03959 5.81527 0.004809 -0.004443 0.002715 -P 8.78712 5.81961 0.03881 -0.002691 0.000243 0.000203 -P 5.82432 0.03244 8.7817 -0.000774 0.002034 -0.005515 -P 5.81961 8.78712 0.03881 0.000243 -0.002691 0.000203 -P 8.77988 5.81769 5.81563 -0.001447 0.001402 0.000358 -P 5.81769 8.77988 5.81563 0.001402 -0.001447 0.000358 -P 5.82619 5.82619 8.78327 -0.001815 -0.001815 -0.003373 -P 2.92795 8.78312 8.78072 0.004505 -0.004754 3.3e-5 -P 8.78312 2.92795 8.78072 -0.004754 0.004505 3.3e-5 -P 8.78224 8.78224 2.92869 -0.002287 -0.002287 0.002746 -P 2.92983 0.00339 0.00127 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stress="-3.29227 3.74063 -0.20727 3.74063 -3.29227 -0.20727 -0.20727 -0.20727 -0.29945" pbc="T T T" -In 8.78103 8.78103 8.89179 0.00164 0.00164 -0.023004 -In 10.35673 10.35673 10.33543 -0.01395 -0.01395 0.110145 -In 10.2192 7.34133 7.06366 0.116946 -0.091432 0.094143 -In 7.34133 10.2192 7.06366 -0.091432 0.116946 0.094143 -In 7.20416 7.20416 10.33464 0.042929 0.042929 0.1158 -In 1.47042 10.27342 7.33873 0.015543 -0.040547 -0.022729 -In 1.42939 7.35539 10.24941 -0.005874 -0.043517 -0.036605 -In 10.27342 1.47042 7.33873 -0.040547 0.015543 -0.022729 -In 10.23696 7.32405 1.45815 0.00247 0.001723 0.000912 -In 7.35539 1.42939 10.24941 -0.043517 -0.005874 -0.036605 -In 7.32405 10.23696 1.45815 0.001723 0.00247 0.000912 -In 10.25977 10.25977 4.34681 0.048528 0.048528 -0.022834 -In 10.21456 4.41893 10.25838 0.044916 0.006084 -0.039772 -In 4.41893 10.21456 10.25838 0.006084 0.044916 -0.039772 -In 7.3016 7.3016 4.34624 -0.045542 -0.045542 -0.0322 -In 7.29377 4.3838 7.3446 0.041873 -0.036513 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0.005928 -0.029279 -0.032987 -In 10.25513 1.45388 7.33995 -0.032987 0.005928 -0.029279 -In 10.25513 7.33995 1.45388 -0.032987 -0.029279 0.005928 -In 7.33995 1.45388 10.25513 -0.029279 0.005928 -0.032987 -In 7.33995 10.25513 1.45388 -0.029279 -0.032987 0.005928 -In 10.24627 10.24627 4.39384 -0.003143 -0.003143 0.014903 -In 10.24627 4.39384 10.24627 -0.003143 0.014903 -0.003143 -In 4.39384 10.24627 10.24627 0.014903 -0.003143 -0.003143 -In 7.31367 7.31367 4.37214 -0.003517 -0.003517 -0.024088 -In 7.31367 4.37214 7.31367 -0.003517 -0.024088 -0.003517 -In 4.37214 7.31367 7.31367 -0.024088 -0.003517 -0.003517 -In 1.51199 1.51199 10.2643 -0.045204 -0.045204 0.03828 -In 1.51199 10.2643 1.51199 -0.045204 0.03828 -0.045204 -In 10.2643 1.51199 1.51199 0.03828 -0.045204 -0.045204 -In 1.4713 7.31561 4.38563 -0.039656 0.016279 0.01061 -In 1.4713 4.38563 7.31561 -0.039656 0.01061 0.016279 -In 7.31561 1.4713 4.38563 0.016279 -0.039656 0.01061 -In 4.38563 1.4713 7.31561 0.01061 -0.039656 0.016279 -In 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4.36794 10.2682 4.36794 -0.011174 -0.033837 -0.011174 -In 4.36794 4.36794 10.2682 -0.011174 -0.011174 -0.033837 -In 1.47023 1.47023 4.40306 0.000215 0.000215 0.001158 -In 1.47023 4.40306 1.47023 0.000215 0.001158 0.000215 -In 4.40306 1.47023 1.47023 0.001158 0.000215 0.000215 -In 4.39052 4.39052 4.39052 -0.01005 -0.01005 -0.01005 -P 0.057 0.057 8.81347 -0.007176 -0.007176 -0.055101 -P 0.057 8.81347 0.057 -0.007176 -0.055101 -0.007176 -P 8.81347 0.057 0.057 -0.055101 -0.007176 -0.007176 -P 0.01469 8.78099 5.84689 0.018887 0.010607 -0.026821 -P 0.01469 5.84689 8.78099 0.018887 -0.026821 0.010607 -P 8.78099 0.01469 5.84689 0.010607 0.018887 -0.026821 -P 8.78099 5.84689 0.01469 0.010607 -0.026821 0.018887 -P 5.84689 0.01469 8.78099 -0.026821 0.018887 0.010607 -P 5.84689 8.78099 0.01469 -0.026821 0.010607 0.018887 -P 8.75625 5.79307 5.79307 0.004111 0.028176 0.028176 -P 5.79307 8.75625 5.79307 0.028176 0.004111 0.028176 -P 5.79307 5.79307 8.75625 0.028176 0.028176 0.004111 -P 2.92771 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34902465 stress="-2.50359 0.02338 0.0218 0.02338 -2.50359 0.0218 0.0218 0.0218 -0.92991" pbc="T T T" -In 8.78258 8.78258 8.78436 -0.002461 -0.002461 -0.007266 -In 10.31326 10.31326 10.39376 0.010421 0.010421 -0.012999 -In 10.31275 7.24882 7.17437 0.008889 -0.007541 0.009282 -In 7.24882 10.31275 7.17437 -0.007541 0.008889 0.009282 -In 7.24904 7.24904 10.39042 -0.009825 -0.009825 -0.00987 -In 1.45596 10.24373 7.32944 0.000749 -0.006952 -0.004036 -In 1.45659 7.31852 10.23552 -0.00147 0.005792 0.000883 -In 10.24373 1.45596 7.32944 -0.006952 0.000749 -0.004036 -In 10.25394 7.30753 1.4853 -0.008182 0.00816 -0.003534 -In 7.31852 1.45659 10.23552 0.005792 -0.00147 0.000883 -In 7.30753 10.25394 1.4853 0.00816 -0.008182 -0.003534 -In 10.25354 10.25354 4.37139 -0.005479 -0.005479 0.002583 -In 10.24282 4.39686 10.23509 -0.004368 0.001245 0.002443 -In 4.39686 10.24282 10.23509 0.001245 -0.004368 0.002443 -In 7.30794 7.30794 4.37073 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8.78243 8.78415 -3.1e-5 -3.1e-5 -0.00516 -In 10.31613 10.31613 10.38712 0.00462 0.00462 -0.002154 -In 10.31438 7.24602 7.18011 0.021536 0.001626 0.010885 -In 7.24602 10.31438 7.18011 0.001626 0.021536 0.010885 -In 7.24682 7.24682 10.38414 -0.010584 -0.010584 -0.001567 -In 1.45642 10.24332 7.32758 0.002005 -0.005525 0.008251 -In 1.4576 7.31829 10.23649 -0.006726 0.011129 0.00273 -In 10.24332 1.45642 7.32758 -0.005525 0.002005 0.008251 -In 10.25459 7.30667 1.48488 -0.017576 0.019409 -0.002538 -In 7.31829 1.4576 10.23649 0.011129 -0.006726 0.00273 -In 7.30667 10.25459 1.48488 0.019409 -0.017576 -0.002538 -In 10.25417 10.25417 4.37279 -0.014045 -0.014045 -0.005215 -In 10.24185 4.39724 10.2357 0.003383 -0.007425 0.006211 -In 4.39724 10.24185 10.2357 -0.007425 0.003383 0.006211 -In 7.30651 7.30651 4.37152 0.02212 0.02212 0.001997 -In 7.3188 4.39718 7.32818 0.003717 -0.002055 -0.000531 -In 4.39718 7.3188 7.32818 -0.002055 0.003717 -0.000531 -In 1.4734 1.4734 10.24565 -0.002596 -0.002596 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1.47921 -0.003905 0.010052 0.003762 -In 4.3616 7.30656 1.47921 0.010052 -0.003905 0.003762 -In 10.25576 4.36251 4.37766 0.000987 0.003777 -0.00703 -In 4.36251 10.25576 4.37766 0.003777 0.000987 -0.00703 -In 4.3785 4.3785 10.24848 -0.005085 -0.005085 0.00097 -In 1.46706 1.46706 4.39637 -0.003497 -0.003497 0.003924 -In 1.46718 4.38714 1.46189 -0.004638 0.007161 -0.003159 -In 4.38714 1.46718 1.46189 0.007161 -0.004638 -0.003159 -In 4.38734 4.38734 4.39561 0.007054 0.007054 0.003563 -P 0.01398 0.01398 8.79438 0.008341 0.008341 0.003964 -P 0.04076 8.7701 0.05066 0.004763 0.010531 0.003658 -P 8.7701 0.04076 0.05066 0.010531 0.004763 0.003658 -P 0.04068 8.78958 5.80738 0.002308 0.006902 -0.008646 -P 0.01437 5.83977 8.76937 0.009542 -0.00911 0.005389 -P 8.78958 0.04068 5.80738 0.006902 0.002308 -0.008646 -P 8.79027 5.81363 0.05067 -0.000591 -0.004322 -0.001351 -P 5.83977 0.01437 8.76937 -0.00911 0.009542 0.005389 -P 5.81363 8.79027 0.05067 -0.004322 -0.000591 -0.001351 -P 8.77162 5.81364 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0.002889 -0.011453 -In 10.32834 7.23301 7.20437 0.004714 0.000362 0.007501 -In 7.23301 10.32834 7.20437 0.000362 0.004714 0.007501 -In 7.23309 7.23309 10.36079 -0.002196 -0.002196 -0.007259 -In 1.46176 10.24325 7.32322 0.000529 -0.000112 0.000327 -In 1.46206 7.31814 10.24097 -0.002194 0.003625 0.003689 -In 10.24325 1.46176 7.32322 -0.000112 0.000529 0.000327 -In 10.24659 7.31488 1.47421 0.001434 0.000768 -0.001335 -In 7.31814 1.46206 10.24097 0.003625 -0.002194 0.003689 -In 7.31488 10.24659 1.47421 0.000768 0.001434 -0.001335 -In 10.24641 10.24641 4.38353 0.004044 0.004044 -0.003426 -In 10.24314 4.3924 10.24093 0.002024 -0.001918 0.003436 -In 4.3924 10.24314 10.24093 -0.001918 0.002024 0.003436 -In 7.31486 7.31486 4.3833 0.001863 0.001863 -0.002767 -In 7.31829 4.39227 7.32331 0.001821 -0.000336 -0.00072 -In 4.39227 7.31829 7.32331 -0.000336 0.001821 -0.00072 -In 1.47868 1.47868 10.25163 0.001687 0.001687 -0.001111 -In 1.48628 10.25473 1.48263 0.002359 8.2e-5 -0.000143 -In 10.25473 1.48628 1.48263 8.2e-5 0.002359 -0.000143 -In 1.48629 7.307 4.37481 0.00078 0.001291 0.001223 -In 1.47857 4.37576 7.31288 0.002345 -0.004716 0.001348 -In 7.307 1.48629 4.37481 0.001291 0.00078 0.001223 -In 4.37576 1.47857 7.31288 -0.004716 0.002345 0.001348 -In 7.30692 4.36809 1.48251 0.002496 -0.004571 0.001407 -In 4.36809 7.30692 1.48251 -0.004571 0.002496 0.001407 -In 10.25458 4.36765 4.37458 0.000266 0.003442 0.004925 -In 4.36765 10.25458 4.37458 0.003442 0.000266 0.004925 -In 4.37544 4.37544 10.25172 0.000292 0.000292 -0.002832 -In 1.46504 1.46504 4.39371 -0.005486 -0.005486 -0.001557 -In 1.46496 4.38941 1.4637 -0.00305 0.001065 -0.00038 -In 4.38941 1.46496 1.4637 0.001065 -0.00305 -0.00038 -In 4.38953 4.38953 4.39365 -0.001034 -0.001034 -0.001877 -P 0.0239 0.0239 8.78867 0.002634 0.002634 -6.2e-5 -P 0.0391 8.77488 0.04481 0.002758 -0.005159 -0.005687 -P 8.77488 0.0391 0.04481 -0.005159 0.002758 -0.005687 -P 0.03885 8.78713 5.8126 0.002048 -0.003985 0.005498 -P 0.02399 5.83028 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1.46182 10.2429 7.32251 0.000992 0.001137 0.002581 -In 1.46213 7.31855 10.24157 -0.001071 0.000695 0.000629 -In 10.2429 1.46182 7.32251 0.001137 0.000992 0.002581 -In 10.24657 7.31483 1.47454 0.000299 0.001398 -0.003946 -In 7.31855 1.46213 10.24157 0.000695 -0.001071 0.000629 -In 7.31483 10.24657 1.47454 0.001398 0.000299 -0.003946 -In 10.24649 10.24649 4.38336 0.00185 0.00185 -0.000631 -In 10.24267 4.3924 10.24141 0.003238 -0.001688 0.000875 -In 4.3924 10.24267 10.24141 -0.001688 0.003238 0.000875 -In 7.31481 7.31481 4.38298 0.001777 0.001777 0.00103 -In 7.31874 4.39227 7.32266 -0.000525 -0.000372 0.001592 -In 4.39227 7.31874 7.32266 -0.000372 -0.000525 0.001592 -In 1.47878 1.47878 10.2519 0.001482 0.001482 -0.001767 -In 1.48598 10.2547 1.48249 0.002432 -0.000316 0.000116 -In 10.2547 1.48598 1.48249 -0.000316 0.002432 0.000116 -In 1.48611 7.30718 4.37498 0.000916 0.000791 -6.4e-5 -In 1.47877 4.37543 7.3126 0.001941 -0.002849 0.002623 -In 7.30718 1.48611 4.37498 0.000791 0.000916 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stress="-2.87125 -0.21997 -0.05234 -0.21997 -2.87125 -0.05235 -0.05234 -0.05235 -0.28885" pbc="T T T" -In 8.78087 8.78087 8.7813 0.000688 0.000688 -0.005452 -In 10.2898 10.2898 10.41292 0.079822 0.079822 0.025479 -In 10.28963 7.27104 7.14691 0.086067 -0.068104 0.027205 -In 7.27104 10.28963 7.14691 -0.068104 0.086067 0.027205 -In 7.27149 7.27149 10.41303 -0.075883 -0.075883 0.006333 -In 1.4521 10.24173 7.32539 0.002563 -0.000642 0.023196 -In 1.45226 7.31964 10.23499 0.001776 0.003595 0.006058 -In 10.24173 1.4521 7.32539 -0.000642 0.002563 0.023196 -In 10.25312 7.30783 1.48654 -0.010609 0.013912 -0.012297 -In 7.31964 1.45226 10.23499 0.003595 0.001776 0.006058 -In 7.30783 10.25312 1.48654 0.013912 -0.010609 -0.012297 -In 10.24938 10.24938 4.37546 0.016182 0.016182 -0.041182 -In 10.24327 4.39919 10.2371 -0.003762 0.000921 -0.005381 -In 4.39919 10.24327 10.2371 0.000921 -0.003762 -0.005381 -In 7.31162 7.31162 4.37537 -0.006465 -0.006465 -0.046269 -In 7.3177 4.39926 7.32334 0.00807 0.001293 0.034622 -In 4.39926 7.3177 7.32334 0.001293 0.00807 0.034622 -In 1.46457 1.46457 10.24336 0.010684 0.010684 0.007577 -In 1.49988 10.25362 1.50221 -0.046404 0.046963 -0.090196 -In 10.25362 1.49988 1.50221 0.046963 -0.046404 -0.090196 -In 1.49448 7.30087 4.36719 -0.002366 0.010185 0.000678 -In 1.46399 4.3907 7.31589 0.009105 -0.02429 0.042203 -In 7.30087 1.49448 4.36719 0.010185 -0.002366 0.000678 -In 4.3907 1.46399 7.31589 -0.02429 0.009105 0.042203 -In 7.29582 4.36353 1.49174 0.040745 -0.020582 -0.037853 -In 4.36353 7.29582 1.49174 -0.020582 0.040745 -0.037853 -In 10.26693 4.36436 4.37408 -0.053621 -0.026111 -0.047069 -In 4.36436 10.26693 4.37408 -0.026111 -0.053621 -0.047069 -In 4.39095 4.39095 10.24405 -0.023085 -0.023085 -0.001736 -In 1.46878 1.46878 4.39906 -0.001198 -0.001198 -0.01791 -In 1.46579 4.39021 1.45911 0.015583 -0.030822 -0.026512 -In 4.39021 1.46579 1.45911 -0.030822 0.015583 -0.026512 -In 4.38669 4.38669 4.39792 -0.013255 -0.013255 -0.005888 -P 11.69301 11.69301 8.80803 0.037155 0.037155 -0.028421 -P 0.05149 8.77081 0.06903 -0.001327 -0.020627 -0.019609 -P 8.77081 0.05149 0.06903 -0.020627 -0.001327 -0.019609 -P 0.05043 8.79014 5.78698 -0.005854 0.029139 0.045452 -P 11.69275 5.86854 8.7546 0.028642 -0.038824 0.010911 -P 8.79014 0.05043 5.78698 0.029139 -0.005854 0.045452 -P 8.79038 5.80306 0.06788 0.032354 0.005716 -0.028355 -P 5.86854 11.69275 8.7546 -0.038824 0.028642 0.010911 -P 5.80306 8.79038 0.06788 0.005716 0.032354 -0.028355 -P 8.77142 5.80437 5.78816 -0.050797 -0.001828 0.044165 -P 5.80437 8.77142 5.78816 -0.001828 -0.050797 0.044165 -P 5.86832 5.86832 8.80766 -0.031561 -0.031561 -0.037946 -P 2.92632 8.78067 8.78092 0.009257 -0.000762 -0.011388 -P 8.78067 2.92632 8.78092 -0.000762 0.009257 -0.011388 -P 8.78073 8.78073 2.92825 -0.003346 -0.003346 -0.000432 -P 2.9309 -0.00196 -0.0011 0.002589 0.018674 -0.033324 -P -0.00196 2.9309 -0.0011 0.018674 0.002589 -0.033324 -P 0.01207 0.01207 2.92583 0.004261 0.004261 0.016587 -P 2.9222 11.70506 5.85852 -0.030956 0.053855 0.07577 -P 11.70506 2.9222 5.85852 0.053855 -0.030956 0.07577 -P 2.92203 5.85674 11.70438 -0.012047 -0.034703 -0.055973 -P 0.01333 5.8415 2.93515 0.008439 0.002314 -0.007822 -P 5.85674 2.92203 11.70438 -0.034703 -0.012047 -0.055973 -P 5.8415 0.01333 2.93515 0.002314 0.008439 -0.007822 -P 2.9301 5.85451 5.85704 0.029124 -0.027765 0.054596 -P 5.85451 2.9301 5.85704 -0.027765 0.029124 0.054596 -P 5.84146 5.84146 2.92402 0.005161 0.005161 0.056996 -P 2.92764 2.92764 8.78099 0.000667 0.000667 -0.011759 -P 2.931 8.77848 2.93112 0.058767 -0.004841 0.049031 -P 8.77848 2.931 2.93112 -0.004841 0.058767 0.049031 -P 2.92777 2.92777 2.92602 -0.001829 -0.001829 0.007808 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34267033 stress="-2.84591 -0.09241 -0.01355 -0.09241 -2.84591 -0.01355 -0.01355 -0.01355 -0.37515" pbc="T T T" -In 8.78093 8.78093 8.78105 0.002604 0.002604 0.002933 -In 10.29542 10.29542 10.41515 0.045702 0.045702 -0.018244 -In 10.29558 7.26602 7.14742 0.042635 -0.042425 0.042755 -In 7.26602 10.29558 7.14742 -0.042425 0.042635 0.042755 -In 7.26609 7.26609 10.41424 -0.043713 -0.043713 -0.028365 -In 1.45223 10.24176 7.32659 0.006889 0.002058 0.018964 -In 1.45236 7.31977 10.2353 0.005418 0.000867 -0.008571 -In 10.24176 1.45223 7.32659 0.002058 0.006889 0.018964 -In 10.25245 7.30865 1.48571 -0.003706 0.006054 -0.002496 -In 7.31977 1.45236 10.2353 0.000867 0.005418 -0.008571 -In 7.30865 10.25245 1.48571 0.006054 -0.003706 -0.002496 -In 10.24988 10.24988 4.37402 0.011841 0.011841 -0.026423 -In 10.24325 4.39907 10.23695 -0.003503 -0.001275 -0.014154 -In 4.39907 10.24325 10.23695 -0.001275 -0.003503 -0.014154 -In 7.31162 7.31162 4.37364 -0.007297 -0.007297 -0.023735 -In 7.31793 4.39916 7.32501 0.002107 -3.2e-5 0.026274 -In 4.39916 7.31793 7.32501 -3.2e-5 0.002107 0.026274 -In 1.4651 1.4651 10.24372 0.015706 0.015706 -0.009423 -In 1.49724 10.25629 1.49696 -0.01041 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2.94677 -0.023742 -0.023742 -0.002726 -P 2.93076 2.93076 8.77998 -0.008851 -0.008851 -0.00815 -P 2.92746 8.78401 2.92508 0.000256 -0.003457 0.006178 -P 8.78401 2.92746 2.92508 -0.003457 0.000256 0.006178 -P 2.92763 2.92763 2.92624 -0.003563 -0.003563 0.003304 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34874576 stress="-1.20651 -0.0358 0.13491 -0.0358 -1.20651 0.13491 0.13491 0.13491 -3.92075" pbc="T T T" -In 8.78474 8.78474 8.78003 -0.010165 -0.010165 0.004659 -In 10.38122 10.38122 10.25106 0.019999 0.019999 -0.00184 -In 10.37975 7.18497 7.30903 0.002587 -0.006726 -0.028445 -In 7.18497 10.37975 7.30903 -0.006726 0.002587 -0.028445 -In 7.18377 7.18377 10.24882 0.017537 0.017537 0.047744 -In 1.48371 10.24755 7.2973 -0.008191 -0.028583 0.023266 -In 1.48144 7.31711 10.26082 0.010149 0.015877 -0.015346 -In 10.24755 1.48371 7.2973 -0.028583 -0.008191 0.023266 -In 10.22727 7.3375 1.43237 0.002122 0.001721 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10.2478 4.37532 10.25802 -0.019775 -0.002629 -0.00916 -In 4.37532 10.2478 10.25802 -0.002629 -0.019775 -0.00916 -In 7.33825 7.33825 4.41937 -0.015641 -0.015641 -0.007088 -In 7.31516 4.37399 7.30026 0.026803 0.005098 0.011602 -In 4.37399 7.31516 7.30026 0.005098 0.026803 0.011602 -In 1.49462 1.49462 10.26668 0.011678 0.011678 0.004528 -In 1.46033 10.2489 1.48943 0.023104 -0.011997 -0.01925 -In 10.2489 1.46033 1.48943 -0.011997 0.023104 -0.01925 -In 1.46242 7.31798 4.36098 0.009455 0.004987 0.010662 -In 1.49596 4.36135 7.29348 0.001869 0.006638 -0.004714 -In 7.31798 1.46242 4.36098 0.004987 0.009455 0.010662 -In 4.36135 1.49596 7.29348 0.006638 0.001869 -0.004714 -In 7.31577 4.3946 1.48891 0.011968 -0.01305 -0.007472 -In 4.3946 7.31577 1.48891 -0.01305 0.011968 -0.007472 -In 10.2492 4.39256 4.36352 -0.014178 1.8e-5 0.009313 -In 4.39256 10.2492 4.36352 1.8e-5 -0.014178 0.009313 -In 4.36118 4.36118 10.26527 0.004694 0.004694 -0.001376 -In 1.45945 1.45945 4.3786 0.015445 0.015445 0.004905 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energy=-304.34822044 stress="-1.33839 -0.08581 -0.02751 -0.08581 -1.33839 -0.02751 -0.02751 -0.02751 -3.41377" pbc="T T T" -In 8.78291 8.78291 8.78059 0.003966 0.003966 -0.004811 -In 10.37296 10.37296 10.27247 -0.008073 -0.008073 0.014692 -In 10.37037 7.19356 7.28705 0.003536 0.004005 -0.015851 -In 7.19356 10.37037 7.28705 0.004005 0.003536 -0.015851 -In 7.19471 7.19471 10.27259 -0.001717 -0.001717 0.005697 -In 1.48265 10.24811 7.30315 -0.005054 -0.013229 0.003366 -In 1.48132 7.31532 10.25549 -0.000434 0.020823 -0.009997 -In 10.24811 1.48265 7.30315 -0.013229 -0.005054 0.003366 -In 10.22825 7.33555 1.43425 0.018912 -0.019527 0.008256 -In 7.31532 1.48132 10.25549 0.020823 -0.000434 -0.009997 -In 7.33555 10.22825 1.43425 -0.019527 0.018912 0.008256 -In 10.226 10.226 4.41793 0.033839 0.033839 -0.013202 -In 10.24851 4.37582 10.25592 -0.016721 0.002873 -0.018874 -In 4.37582 10.24851 10.25592 0.002873 -0.016721 -0.018874 -In 7.3377 7.3377 4.41891 -0.02527 -0.02527 -0.018802 -In 7.31365 4.37461 7.30306 0.027328 0.008349 0.010084 -In 4.37461 7.31365 7.30306 0.008349 0.027328 0.010084 -In 1.49336 1.49336 10.26385 -0.018135 -0.018135 -0.000991 -In 1.4623 10.24988 1.48952 0.024143 0.002126 -0.017355 -In 10.24988 1.4623 1.48952 0.002126 0.024143 -0.017355 -In 1.46516 7.31642 4.36028 0.007245 -0.004799 0.022243 -In 1.49456 4.36419 7.29852 -0.010738 0.001327 -0.009739 -In 7.31642 1.46516 4.36028 -0.004799 0.007245 0.022243 -In 4.36419 1.49456 7.29852 0.001327 -0.010738 -0.009739 -In 7.31337 4.39384 1.48899 0.009713 -0.026523 -0.018528 -In 4.39384 7.31337 1.48899 -0.026523 0.009713 -0.018528 -In 10.25036 4.39155 4.36363 0.003964 -0.016893 0.00706 -In 4.39155 10.25036 4.36363 -0.016893 0.003964 0.00706 -In 4.36339 4.36339 10.25944 -0.005112 -0.005112 0.0045 -In 1.46418 1.46418 4.37947 -0.011216 -0.011216 0.023346 -In 1.46289 4.39508 1.47032 0.001611 -0.000572 -0.008993 -In 4.39508 1.46289 1.47032 -0.000572 0.001611 -0.008993 -In 4.39452 4.39452 4.38153 -0.002465 -0.002465 0.011466 -P 0.07207 0.07207 8.74749 0.010009 0.010009 0.015413 -P 0.0261 8.79298 0.00653 -0.004212 0.013116 0.017442 -P 8.79298 0.0261 0.00653 0.013116 -0.004212 0.017442 -P 0.02611 8.77059 5.84355 0.002831 -0.012061 -0.008544 -P 0.07329 5.78544 8.80943 -0.014972 -0.00679 -0.000644 -P 8.77059 0.02611 5.84355 -0.012061 0.002831 -0.008544 -P 8.76966 5.83178 0.00622 2.9e-5 -0.009114 0.025003 -P 5.78544 0.07329 8.80943 -0.00679 -0.014972 -0.000644 -P 5.83178 8.76966 0.00622 -0.009114 2.9e-5 0.025003 -P 8.79435 5.8298 5.84407 -0.000399 0.001362 -0.005096 -P 5.8298 8.79435 5.84407 0.001362 -0.000399 -0.005096 -P 5.78549 5.78549 8.75036 0.000976 0.000976 -0.005548 -P 2.92827 8.78104 8.77954 0.007791 0.007434 6.8e-5 -P 8.78104 2.92827 8.77954 0.007434 0.007791 6.8e-5 -P 8.78237 8.78237 2.92473 -0.005317 -0.005317 -0.00082 -P 2.92089 0.00437 0.02002 -0.015464 -0.020134 -0.008495 -P 0.00437 2.92089 0.02002 -0.020134 -0.015464 -0.008495 -P 11.69455 11.69455 2.95264 -0.004522 -0.004522 -0.027989 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0.006577 -In 7.31412 1.46898 4.36396 -0.000774 0.017683 -0.015806 -In 4.36695 1.49125 7.30109 2.6e-5 -0.001996 0.006577 -In 7.31312 4.38805 1.48549 -0.014354 0.008498 0.01591 -In 4.38805 7.31312 1.48549 0.008498 -0.014354 0.01591 -In 10.25215 4.3874 4.36509 -0.005588 -0.001867 -0.007666 -In 4.3874 10.25215 4.36509 -0.001867 -0.005588 -0.007666 -In 4.36436 4.36436 10.25517 0.019182 0.019182 0.014746 -In 1.46618 1.46618 4.38475 -0.013943 -0.013943 -0.001191 -In 1.46659 4.39214 1.46589 -0.032765 0.021729 -0.010355 -In 4.39214 1.46659 1.46589 0.021729 -0.032765 -0.010355 -In 4.39162 4.39162 4.3854 0.026551 0.026551 0.007428 -P 0.06534 0.06534 8.75348 -0.004843 -0.004843 -0.010391 -P 0.02945 8.7918 0.01294 -0.000729 -0.004253 -0.004576 -P 8.7918 0.02945 0.01294 -0.004253 -0.000729 -0.004576 -P 0.03072 8.77133 5.83942 -0.008052 0.009875 -0.008103 -P 0.06427 5.79106 8.80608 0.00735 0.015564 -0.00569 -P 8.77133 0.03072 5.83942 0.009875 -0.008052 -0.008103 -P 8.77191 5.8267 0.01216 0.00564 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0.003898 -0.017295 -0.001308 -In 10.23436 7.32856 1.43993 0.001901 0.002102 0.031375 -In 7.31955 1.47963 10.24972 -0.003624 -0.02027 0.009715 -In 7.32856 10.23436 1.43993 0.002102 0.001901 0.031375 -In 10.23461 10.23461 4.41261 -0.005372 -0.005372 -0.028499 -In 10.24484 4.37824 10.24959 0.003897 0.013309 0.015402 -In 4.37824 10.24484 10.24959 0.013309 0.003897 0.015402 -In 7.33006 7.33006 4.4119 0.001629 0.001629 -0.022696 -In 7.31869 4.37845 7.30879 -0.006793 0.012559 -0.007633 -In 4.37845 7.31869 7.30879 0.012559 -0.006793 -0.007633 -In 1.48755 1.48755 10.25959 0.010968 0.010968 -0.006611 -In 1.4711 10.2515 1.48639 -0.003755 -0.001338 0.012339 -In 10.2515 1.4711 1.48639 -0.001338 -0.003755 0.012339 -In 1.47159 7.31317 4.36441 0.009293 0.000438 -0.009489 -In 1.48982 4.36803 7.30252 0.000127 -0.002298 0.003818 -In 7.31317 1.47159 4.36441 0.000438 0.009293 -0.009489 -In 4.36803 1.48982 7.30252 -0.002298 0.000127 0.003818 -In 7.31213 4.38631 1.48511 -0.007709 0.003715 0.011942 -In 4.38631 7.31213 1.48511 0.003715 -0.007709 0.011942 -In 10.25251 4.38566 4.36519 -0.004317 -0.000455 -0.002921 -In 4.38566 10.25251 4.36519 -0.000455 -0.004317 -0.002921 -In 4.36594 4.36594 10.25442 0.010139 0.010139 0.007073 -In 1.46609 1.46609 4.38675 -0.008524 -0.008524 -0.004547 -In 1.46599 4.39236 1.4635 -0.019155 0.012125 -0.002893 -In 4.39236 1.46599 1.4635 0.012125 -0.019155 -0.002893 -In 4.39215 4.39215 4.38739 0.014778 0.014778 0.001183 -P 0.06239 0.06239 8.75518 -0.010868 -0.010868 -0.002443 -P 0.03072 8.79106 0.01518 -0.003264 -0.006911 0.002882 -P 8.79106 0.03072 0.01518 -0.006911 -0.003264 0.002882 -P 0.03202 8.77224 5.83729 -0.010386 0.009153 -0.013248 -P 0.06119 5.79425 8.80441 0.004956 0.01595 -0.00622 -P 8.77224 0.03202 5.83729 0.009153 -0.010386 -0.013248 -P 8.77315 5.82504 0.01453 0.001108 0.01363 0.003585 -P 5.79425 0.06119 8.80441 0.01595 0.004956 -0.00622 -P 5.82504 8.77315 0.01453 0.01363 0.001108 0.003585 -P 8.791 5.82486 5.83783 0.002483 0.015117 -0.018198 -P 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0.027516 -In 10.23873 10.23873 4.40739 -0.007372 -0.007372 -0.027383 -In 10.24287 4.3809 10.24806 0.012156 0.007214 0.004976 -In 4.3809 10.24287 10.24806 0.007214 0.012156 0.004976 -In 7.32586 7.32586 4.40642 0.009589 0.009589 -0.024294 -In 7.3207 4.38157 7.3112 -0.005531 0.010988 -0.009251 -In 4.38157 7.3207 7.3112 0.010988 -0.005531 -0.009251 -In 1.48535 1.48535 10.2567 0.012876 0.012876 -0.003979 -In 1.47554 10.25214 1.48664 -0.007313 0.000744 -0.006482 -In 10.25214 1.47554 1.48664 0.000744 -0.007313 -0.006482 -In 1.47642 7.31141 4.36524 -0.006158 0.0026 0.002257 -In 1.48719 4.37004 7.30515 0.004085 -0.006611 -0.001412 -In 7.31141 1.47642 4.36524 0.0026 -0.006158 0.002257 -In 4.37004 1.48719 7.30515 -0.006611 0.004085 -0.001412 -In 7.31028 4.38309 1.48442 0.004602 -0.005268 0.004568 -In 4.38309 7.31028 1.48442 -0.005268 0.004602 0.004568 -In 10.25316 4.38243 4.36536 -0.001954 0.002143 0.005889 -In 4.38243 10.25316 4.36536 0.002143 -0.001954 0.005889 -In 4.36887 4.36887 10.25303 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" -In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 -In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 -In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 -In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 -In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 -In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 -In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 -In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 -In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 -In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 -In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 -In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 -In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 -In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 -In 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0.009086 -0.055913 -In 1.52172 4.33594 7.28835 -0.112467 0.128521 -0.071339 -In 7.31366 1.46584 4.38758 0.009086 -0.058721 -0.055913 -In 4.33594 1.52172 7.28835 0.128521 -0.112467 -0.071339 -In 7.31968 4.38976 1.46665 0.021486 0.046558 0.053152 -In 4.38976 7.31968 1.46665 0.046558 0.021486 0.053152 -In 10.24374 4.39339 4.38409 0.005591 0.053294 -0.055253 -In 4.39339 10.24374 4.38409 0.053294 0.005591 -0.055253 -In 4.34152 4.34152 10.28013 0.107091 0.107091 0.022968 -In 1.45879 1.45879 4.38506 -0.025729 -0.025729 -0.047838 -In 1.46256 4.39565 1.4708 -0.020779 0.01531 0.060045 -In 4.39565 1.46256 1.4708 0.01531 -0.020779 0.060045 -In 4.39495 4.39495 4.38144 0.017857 0.017857 -0.059702 -P 0.12678 0.12678 8.72977 -0.047347 -0.047347 -0.01484 -P 0.00272 8.80864 11.67971 0.022708 -0.00785 0.030857 -P 8.80864 0.00272 11.67971 -0.00785 0.022708 0.030857 -P 0.00237 8.75347 5.88085 0.013925 0.007253 -0.048105 -P 0.12555 5.7288 8.83045 -0.05505 0.07292 0.032277 -P 8.75347 0.00237 5.88085 0.007253 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7.23091 0.002885 -0.003152 -0.0038 -In 7.21994 7.21994 10.32816 0.001152 0.001152 0.001868 -In 1.46915 10.24502 7.31577 -0.004826 -0.002556 -0.000695 -In 1.46873 7.31892 10.24322 -0.001743 0.003391 0.001586 -In 10.24502 1.46915 7.31577 -0.002556 -0.004826 -0.000695 -In 10.24316 7.32186 1.46051 -0.00026 -0.002737 0.003005 -In 7.31892 1.46873 10.24322 0.003391 -0.001743 0.001586 -In 7.32186 10.24316 1.46051 -0.002737 -0.00026 0.003005 -In 10.24268 10.24268 4.39059 0.000386 0.000386 -0.001875 -In 10.24521 4.38842 10.24312 -0.002208 0.001599 0.002018 -In 4.38842 10.24521 10.24312 0.001599 -0.002208 0.002018 -In 7.32163 7.32163 4.39103 -0.001602 -0.001602 -0.004166 -In 7.31942 4.38813 7.31583 0.001641 0.003379 -0.002306 -In 4.38813 7.31942 7.31583 0.003379 0.001641 -0.002306 -In 1.48509 1.48509 10.25353 0.000496 0.000496 -0.004287 -In 1.48128 10.25392 1.48057 0.003666 -0.001329 0.000862 -In 10.25392 1.48128 1.48057 -0.001329 0.003666 0.000862 -In 1.48162 7.31104 4.37041 -0.002077 -0.001078 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0.026447 -0.017665 -In 10.24249 1.48423 7.30106 -0.000836 -0.017631 -0.002799 -In 10.22686 7.33391 1.42179 0.010036 0.016707 0.017912 -In 7.31769 1.4839 10.26082 0.026447 -0.013817 -0.017665 -In 7.33391 10.22686 1.42179 0.016707 0.010036 0.017912 -In 10.23117 10.23117 4.42071 -0.000807 -0.000807 0.016288 -In 10.23998 4.37738 10.25752 0.015768 -0.030419 0.007563 -In 4.37738 10.23998 10.25752 -0.030419 0.015768 0.007563 -In 7.32936 7.32936 4.42097 0.020962 0.020962 0.019806 -In 7.32046 4.37723 7.30403 0.018357 -0.033525 -0.020452 -In 4.37723 7.32046 7.30403 -0.033525 0.018357 -0.020452 -In 1.52991 1.52991 10.26268 -0.136439 -0.136439 0.084554 -In 1.4677 10.24377 1.46446 -0.02996 0.007393 0.046286 -In 10.24377 1.4677 1.46446 0.007393 -0.02996 0.046286 -In 1.46309 7.31177 4.38559 -0.031221 0.054042 -0.042574 -In 1.51477 4.34489 7.28204 -0.03347 0.011157 0.019126 -In 7.31177 1.46309 4.38559 0.054042 -0.031221 -0.042574 -In 4.34489 1.51477 7.28204 0.011157 -0.03347 0.019126 -In 7.32085 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1.48255 0.030475 -0.018945 -0.005686 -In 4.37453 7.30537 1.48255 -0.018945 0.030475 -0.005686 -In 10.25756 4.37664 4.37664 -0.030028 -0.031516 -0.031516 -In 4.37664 10.25756 4.37664 -0.031516 -0.030028 -0.031516 -In 4.37664 4.37664 10.25756 -0.031516 -0.031516 -0.030028 -In 1.46348 1.46348 4.39262 0.002656 0.002656 -0.025435 -In 1.46348 4.39262 1.46348 0.002656 -0.025435 0.002656 -In 4.39262 1.46348 1.46348 -0.025435 0.002656 0.002656 -In 4.39057 4.39057 4.39057 -0.013267 -0.013267 -0.013267 -P 0.03487 0.03487 8.78216 0.00948 0.00948 -0.021503 -P 0.03487 8.78216 0.03487 0.00948 -0.021503 0.00948 -P 8.78216 0.03487 0.03487 -0.021503 0.00948 0.00948 -P 0.0342 8.77936 5.81991 0.003106 0.020443 0.001958 -P 0.0342 5.81991 8.77936 0.003106 0.001958 0.020443 -P 8.77936 0.0342 5.81991 0.020443 0.003106 0.001958 -P 8.77936 5.81991 0.0342 0.020443 0.001958 0.003106 -P 5.81991 0.0342 8.77936 0.001958 0.003106 0.020443 -P 5.81991 8.77936 0.0342 0.001958 0.020443 0.003106 -P 8.7825 5.82059 5.82059 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10.24345 1.46479 0.007991 -0.003278 0.000816 -In 10.24365 10.24365 4.39023 -0.002872 -0.002872 -0.007944 -In 10.24365 4.39023 10.24365 -0.002872 -0.007944 -0.002872 -In 4.39023 10.24365 10.24365 -0.007944 -0.002872 -0.002872 -In 7.31789 7.31789 4.39013 0.006626 0.006626 -0.007005 -In 7.31789 4.39013 7.31789 0.006626 -0.007005 0.006626 -In 4.39013 7.31789 7.31789 -0.007005 0.006626 0.006626 -In 1.48574 1.48574 10.25085 -0.010269 -0.010269 0.00678 -In 1.48574 10.25085 1.48574 -0.010269 0.00678 -0.010269 -In 10.25085 1.48574 1.48574 0.00678 -0.010269 -0.010269 -In 1.48194 7.30671 4.37393 0.004701 0.015426 -0.007579 -In 1.48194 4.37393 7.30671 0.004701 -0.007579 0.015426 -In 7.30671 1.48194 4.37393 0.015426 0.004701 -0.007579 -In 4.37393 1.48194 7.30671 -0.007579 0.004701 0.015426 -In 7.30671 4.37393 1.48194 0.015426 -0.007579 0.004701 -In 4.37393 7.30671 1.48194 -0.007579 0.015426 0.004701 -In 10.2563 4.37543 4.37543 -0.016992 -0.012785 -0.012785 -In 4.37543 10.2563 4.37543 -0.012785 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10.24366 -0.004487 -0.004809 -0.004809 -In 7.31833 7.31833 4.38968 0.002322 0.002322 -0.001517 -In 7.31833 4.38968 7.31833 0.002322 -0.001517 0.002322 -In 4.38968 7.31833 7.31833 -0.001517 0.002322 0.002322 -In 1.48439 1.48439 10.25197 0.007085 0.007085 -0.009005 -In 1.48439 10.25197 1.48439 0.007085 -0.009005 0.007085 -In 10.25197 1.48439 1.48439 -0.009005 0.007085 0.007085 -In 1.48156 7.30757 4.37354 0.011381 0.005657 -0.00031 -In 1.48156 4.37354 7.30757 0.011381 -0.00031 0.005657 -In 7.30757 1.48156 4.37354 0.005657 0.011381 -0.00031 -In 4.37354 1.48156 7.30757 -0.00031 0.011381 0.005657 -In 7.30757 4.37354 1.48156 0.005657 -0.00031 0.011381 -In 4.37354 7.30757 1.48156 -0.00031 0.005657 0.011381 -In 10.2555 4.37466 4.37466 -0.008408 -0.000563 -0.000563 -In 4.37466 10.2555 4.37466 -0.000563 -0.008408 -0.000563 -In 4.37466 4.37466 10.2555 -0.000563 -0.000563 -0.008408 -In 1.46373 1.46373 4.39049 0.001147 0.001147 -0.000632 -In 1.46373 4.39049 1.46373 0.001147 -0.000632 0.001147 -In 4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 -In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 -P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 -P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 -P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 -P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 -P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 -P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 -P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 -P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 -P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 -P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 -P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 -P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 -P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 -P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 -P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 -P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 -P 0.0023 2.92857 0.0023 -0.002291 0.001034 -0.002291 -P 0.0023 0.0023 2.92857 -0.002291 -0.002291 0.001034 -P 2.92555 0.00291 5.85308 -0.001833 -0.004309 -0.002906 -P 0.00291 2.92555 5.85308 -0.004309 -0.001833 -0.002906 -P 2.92555 5.85308 0.00291 -0.001833 -0.002906 -0.004309 -P 0.00291 5.85308 2.92555 -0.004309 -0.002906 -0.001833 -P 5.85308 2.92555 0.00291 -0.002906 -0.001833 -0.004309 -P 5.85308 0.00291 2.92555 -0.002906 -0.004309 -0.001833 -P 2.93053 5.85193 5.85193 -0.012979 0.001229 0.001229 -P 5.85193 2.93053 5.85193 0.001229 -0.012979 0.001229 -P 5.85193 5.85193 2.93053 0.001229 0.001229 -0.012979 -P 2.93174 2.93174 8.77883 -0.020521 -0.020521 0.016744 -P 2.93174 8.77883 2.93174 -0.020521 0.016744 -0.020521 -P 8.77883 2.93174 2.93174 0.016744 -0.020521 -0.020521 -P 2.92696 2.92696 2.92696 -0.003881 -0.003881 -0.003881 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35012988 stress="-1.90323 0.01407 0.01407 0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" -In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 -In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 -In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 -In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 -In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 -In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 -In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 -In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 -In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 -In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 -In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 -In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 -In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 -In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 -In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 -In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 -In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 -In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 -In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 -In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 -In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 -In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 -In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 -In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 -In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 -In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 -In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 -In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 -In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 -In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 -In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 -In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 -In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 -P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 -P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 -P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 -P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 -P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 -P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 -P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 -P 5.81971 0.03486 8.7823 -0.004627 0.003983 0.004609 -P 5.81971 8.7823 0.03486 -0.004627 0.004609 0.003983 -P 8.77884 5.82034 5.82034 0.001749 -0.004961 -0.004961 -P 5.82034 8.77884 5.82034 -0.004961 0.001749 -0.004961 -P 5.82034 5.82034 8.77884 -0.004961 -0.004961 0.001749 -P 2.92761 8.78068 8.78068 -0.002124 0.002345 0.002345 -P 8.78068 2.92761 8.78068 0.002345 -0.002124 0.002345 -P 8.78068 8.78068 2.92761 0.002345 0.002345 -0.002124 -P 2.92869 0.00213 0.00213 -0.002344 -0.001211 -0.001211 -P 0.00213 2.92869 0.00213 -0.001211 -0.002344 -0.001211 -P 0.00213 0.00213 2.92869 -0.001211 -0.001211 -0.002344 -P 2.92525 0.00264 5.85303 0.003846 -0.001634 -0.000887 -P 0.00264 2.92525 5.85303 -0.001634 0.003846 -0.000887 -P 2.92525 5.85303 0.00264 0.003846 -0.000887 -0.001634 -P 0.00264 5.85303 2.92525 -0.001634 -0.000887 0.003846 -P 5.85303 2.92525 0.00264 -0.000887 0.003846 -0.001634 -P 5.85303 0.00264 2.92525 -0.000887 -0.001634 0.003846 -P 2.93008 5.85207 5.85207 -0.007687 0.001107 0.001107 -P 5.85207 2.93008 5.85207 0.001107 -0.007687 0.001107 -P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 -P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 -P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 -P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 -P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" -In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 -In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 -In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 -In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 -In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 -In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 -In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 -In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 -In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 -In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 -In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 -In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 -In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 -In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 -In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 -In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 -In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 -In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 -In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 -In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 -In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 -In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 -In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 -In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 -In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 -In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 -In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 -In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 -In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 -In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 -In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 -In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 -In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 -P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 -P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 -P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 -P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 -P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 -P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 -P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 -P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 -P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 -P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 -P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 -P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 -P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 -P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 -P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 -P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 -P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 -P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 -P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 -P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 -P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 -P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 -P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 -P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 -P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 -P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 -P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 -P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 -P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 -P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 -P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" -In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 -In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 -In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 -In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 -In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 -In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 -In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 -In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 -In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 -In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 -In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 -In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 -In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 -In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 -In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 -In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 -In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 -In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 -In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 -In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 -In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 -In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 -In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 -In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 -In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 -In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 -In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 -In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 -In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 -In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 -In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 -In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 -In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 -P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 -P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 -P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 -P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 -P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 -P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 -P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 -P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 -P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 -P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 -P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 -P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 -P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 -P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 -P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 -P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 -P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 -P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 -P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 -P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 -P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 -P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 -P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 -P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 -P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 -P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 -P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 -P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 -P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 -P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 -P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" -In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 -In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 -In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 -In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 -In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 -In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 -In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 -In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 -In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 -In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 -In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 -In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 -In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 -In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 -In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 -In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 -In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 -In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 -In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 -In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 -In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 -In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 -In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 -In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 -In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 -In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 -In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 -In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 -In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 -In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 -In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 -In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 -In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 -P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 -P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 -P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 -P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 -P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 -P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 -P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 -P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 -P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 -P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 -P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 -P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 -P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 -P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 -P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 -P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 -P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 -P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 -P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 -P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 -P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 -P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 -P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 -P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 -P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 -P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 -P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 -P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 -P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 -P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 -P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz deleted file mode 100644 index c7955dd2b0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz +++ /dev/null @@ -1,4752 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 -In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 -In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 -In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 -In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 -In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 -In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 -In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 -In 5.86818 8.81161 0.03799 -0.018102 0.029325 -0.022552 -In 8.81031 5.90119 5.90119 -0.011801 -0.021572 -0.021572 -In 5.90119 8.81031 5.90119 -0.021572 -0.011801 -0.021572 -In 5.90119 5.90119 8.81031 -0.021572 -0.021572 -0.011801 -In 2.93546 8.78041 8.78041 0.03763 0.048468 0.048468 -In 8.78041 2.93546 8.78041 0.048468 0.03763 0.048468 -In 8.78041 8.78041 2.93546 0.048468 0.048468 0.03763 -In 2.89511 11.69631 11.69631 0.119972 0.064869 0.064869 -In 11.69631 2.89511 11.69631 0.064869 0.119972 0.064869 -In 11.69631 11.69631 2.89511 0.064869 0.064869 0.119972 -In 2.93585 0.01381 5.85551 -0.022803 -0.078865 -0.084912 -In 0.01381 2.93585 5.85551 -0.078865 -0.022803 -0.084912 -In 2.93585 5.85551 0.01381 -0.022803 -0.084912 -0.078865 -In 0.01381 5.85551 2.93585 -0.078865 -0.084912 -0.022803 -In 5.85551 2.93585 0.01381 -0.084912 -0.022803 -0.078865 -In 5.85551 0.01381 2.93585 -0.084912 -0.078865 -0.022803 -In 2.92808 5.85588 5.85588 0.147016 0.118404 0.118404 -In 5.85588 2.92808 5.85588 0.118404 0.147016 0.118404 -In 5.85588 5.85588 2.92808 0.118404 0.118404 0.147016 -In 2.88392 2.88392 8.78428 0.175167 0.175167 0.139097 -In 2.88392 8.78428 2.88392 0.175167 0.139097 0.175167 -In 8.78428 2.88392 2.88392 0.139097 0.175167 0.175167 -In 2.92218 2.92218 2.92218 0.107921 0.107921 0.107921 -P 8.36413 8.36413 8.36413 0.064705 0.064705 0.064705 -P 9.94735 9.94735 9.94735 0.070555 0.070555 0.070555 -P 10.25963 7.39997 7.39997 -0.123737 -0.011307 -0.011307 -P 7.39997 10.25963 7.39997 -0.011307 -0.123737 -0.011307 -P 7.39997 7.39997 10.25963 -0.011307 -0.011307 -0.123737 -P 1.48277 10.26399 7.32967 0.011677 0.000248 0.014284 -P 1.48277 7.32967 10.26399 0.011677 0.014284 0.000248 -P 10.26399 1.48277 7.32967 0.000248 0.011677 0.014284 -P 10.26399 7.32967 1.48277 0.000248 0.014284 0.011677 -P 7.32967 1.48277 10.26399 0.014284 0.011677 0.000248 -P 7.32967 10.26399 1.48277 0.014284 0.000248 0.011677 -P 10.25097 10.25097 4.40496 -0.00862 -0.00862 -0.043532 -P 10.25097 4.40496 10.25097 -0.00862 -0.043532 -0.00862 -P 4.40496 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5.78157 0.187086 -0.099984 0.187086 -In 5.78157 5.78157 8.77218 0.187086 0.187086 -0.099984 -In 2.91126 8.80743 8.80743 -0.023152 0.069257 0.069257 -In 8.80743 2.91126 8.80743 0.069257 -0.023152 0.069257 -In 8.80743 8.80743 2.91126 0.069257 0.069257 -0.023152 -In 2.95112 11.6921 11.6921 -0.212243 0.120201 0.120201 -In 11.6921 2.95112 11.6921 0.120201 -0.212243 0.120201 -In 11.6921 11.6921 2.95112 0.120201 0.120201 -0.212243 -In 2.9016 -0.00115 5.86778 0.143233 0.018278 -0.149241 -In -0.00115 2.9016 5.86778 0.018278 0.143233 -0.149241 -In 2.9016 5.86778 -0.00115 0.143233 -0.149241 0.018278 -In -0.00115 5.86778 2.9016 0.018278 -0.149241 0.143233 -In 5.86778 2.9016 -0.00115 -0.149241 0.143233 0.018278 -In 5.86778 -0.00115 2.9016 -0.149241 0.018278 0.143233 -In 2.91922 5.84187 5.84187 -0.156983 0.173171 0.173171 -In 5.84187 2.91922 5.84187 0.173171 -0.156983 0.173171 -In 5.84187 5.84187 2.91922 0.173171 0.173171 -0.156983 -In 2.9289 2.9289 8.70393 -0.068159 -0.068159 -0.023198 -In 2.9289 8.70393 2.9289 -0.068159 -0.023198 -0.068159 -In 8.70393 2.9289 2.9289 -0.023198 -0.068159 -0.068159 -In 2.92607 2.92607 2.92607 0.181153 0.181153 0.181153 -P 8.64477 8.64477 8.64477 0.5028 0.5028 0.5028 -P 10.11752 10.11752 10.11752 0.026253 0.026253 0.026253 -P 10.13421 7.34108 7.34108 -0.232295 -0.189165 -0.189165 -P 7.34108 10.13421 7.34108 -0.189165 -0.232295 -0.189165 -P 7.34108 7.34108 10.13421 -0.189165 -0.189165 -0.232295 -P 1.44858 10.27141 7.34167 -0.014154 -0.2177 0.017367 -P 1.44858 7.34167 10.27141 -0.014154 0.017367 -0.2177 -P 10.27141 1.44858 7.34167 -0.2177 -0.014154 0.017367 -P 10.27141 7.34167 1.44858 -0.2177 0.017367 -0.014154 -P 7.34167 1.44858 10.27141 0.017367 -0.014154 -0.2177 -P 7.34167 10.27141 1.44858 0.017367 -0.2177 -0.014154 -P 10.24682 10.24682 4.44242 -0.054713 -0.054713 -0.207844 -P 10.24682 4.44242 10.24682 -0.054713 -0.207844 -0.054713 -P 4.44242 10.24682 10.24682 -0.207844 -0.054713 -0.054713 -P 7.34041 7.34041 4.32879 -0.220072 -0.220072 0.350097 -P 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8.61999 0.644886 0.644886 0.644886 -P 10.10414 10.10414 10.10414 -0.001682 -0.001682 -0.001682 -P 10.14205 7.34563 7.34563 -0.205328 -0.233524 -0.233524 -P 7.34563 10.14205 7.34563 -0.233524 -0.205328 -0.233524 -P 7.34563 7.34563 10.14205 -0.233524 -0.233524 -0.205328 -P 1.45171 10.27069 7.34089 -0.012671 -0.200003 0.016891 -P 1.45171 7.34089 10.27069 -0.012671 0.016891 -0.200003 -P 10.27069 1.45171 7.34089 -0.200003 -0.012671 0.016891 -P 10.27069 7.34089 1.45171 -0.200003 0.016891 -0.012671 -P 7.34089 1.45171 10.27069 0.016891 -0.012671 -0.200003 -P 7.34089 10.27069 1.45171 0.016891 -0.200003 -0.012671 -P 10.24744 10.24744 4.43836 -0.050224 -0.050224 -0.185475 -P 10.24744 4.43836 10.24744 -0.050224 -0.185475 -0.050224 -P 4.43836 10.24744 10.24744 -0.185475 -0.050224 -0.050224 -P 7.33937 7.33937 4.33734 -0.195721 -0.195721 0.313676 -P 7.33937 4.33734 7.33937 -0.195721 0.313676 -0.195721 -P 4.33734 7.33937 7.33937 0.313676 -0.195721 -0.195721 -P 1.48019 1.48019 10.21123 -0.221977 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stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" -In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 -In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 -In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 -In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 -In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 -In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 -In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 -In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 -In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 -In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 -In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 -In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 -In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 -In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 -In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 -In 2.94582 11.69301 11.69301 -0.191937 0.108464 0.108464 -In 11.69301 2.94582 11.69301 0.108464 -0.191937 0.108464 -In 11.69301 11.69301 2.94582 0.108464 0.108464 -0.191937 -In 2.90436 0.00025 5.86559 0.132168 0.013821 -0.135812 -In 0.00025 2.90436 5.86559 0.013821 0.132168 -0.135812 -In 2.90436 5.86559 0.00025 0.132168 -0.135812 0.013821 -In 0.00025 5.86559 2.90436 0.013821 -0.135812 0.132168 -In 5.86559 2.90436 0.00025 -0.135812 0.132168 0.013821 -In 5.86559 0.00025 2.90436 -0.135812 0.013821 0.132168 -In 2.92206 5.84449 5.84449 -0.142242 0.152372 0.152372 -In 5.84449 2.92206 5.84449 0.152372 -0.142242 0.152372 -In 5.84449 5.84449 2.92206 0.152372 0.152372 -0.142242 -In 2.92612 2.92612 8.71152 -0.060379 -0.060379 -0.018533 -In 2.92612 8.71152 2.92612 -0.060379 -0.018533 -0.060379 -In 8.71152 2.92612 2.92612 -0.018533 -0.060379 -0.060379 -In 2.92632 2.92632 2.92632 0.163593 0.163593 0.163593 -P 8.62044 8.62044 8.62044 0.642456 0.642456 0.642456 -P 10.10438 10.10438 10.10438 -0.001114 -0.001114 -0.001114 -P 10.1419 7.34554 7.34554 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4.43817 0.169158 -0.013429 -0.181991 -P 1.40866 4.43817 7.31312 0.169158 -0.181991 -0.013429 -P 7.31312 1.40866 4.43817 -0.013429 0.169158 -0.181991 -P 4.43817 1.40866 7.31312 -0.181991 0.169158 -0.013429 -P 7.31312 4.43817 1.40866 -0.013429 -0.181991 0.169158 -P 4.43817 7.31312 1.40866 -0.181991 -0.013429 0.169158 -P 10.25395 4.34171 4.34171 0.018388 0.113506 0.113506 -P 4.34171 10.25395 4.34171 0.113506 0.018388 0.113506 -P 4.34171 4.34171 10.25395 0.113506 0.113506 0.018388 -P 1.47738 1.47738 4.37935 -0.13327 -0.13327 0.155895 -P 1.47738 4.37935 1.47738 -0.13327 0.155895 -0.13327 -P 4.37935 1.47738 1.47738 0.155895 -0.13327 -0.13327 -P 4.41282 4.41282 4.41282 -0.207486 -0.207486 -0.207486 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82458263 stress="-11.6039 -0.84117 -0.84117 -0.84117 -11.6039 -0.84117 -0.84117 -0.84117 -11.6039" pbc="T T T" -In 11.66179 11.66179 8.8243 0.085892 0.085892 0.135223 -In 11.66179 8.8243 11.66179 0.085892 0.135223 0.085892 -In 8.8243 11.66179 11.66179 0.135223 0.085892 0.085892 -In -0.03514 8.78709 5.91869 0.083879 0.075628 -0.03407 -In -0.03514 5.91869 8.78709 0.083879 -0.03407 0.075628 -In 8.78709 -0.03514 5.91869 0.075628 0.083879 -0.03407 -In 8.78709 5.91869 -0.03514 0.075628 -0.03407 0.083879 -In 5.91869 -0.03514 8.78709 -0.03407 0.083879 0.075628 -In 5.91869 8.78709 -0.03514 -0.03407 0.075628 0.083879 -In 8.77485 5.79025 5.79025 -0.076096 0.161378 0.161378 -In 5.79025 8.77485 5.79025 0.161378 -0.076096 0.161378 -In 5.79025 5.79025 8.77485 0.161378 0.161378 -0.076096 -In 2.91376 8.80556 8.80556 -0.01922 0.062435 0.062435 -In 8.80556 2.91376 8.80556 0.062435 -0.01922 0.062435 -In 8.80556 8.80556 2.91376 0.062435 0.062435 -0.01922 -In 2.94609 11.69297 11.69297 -0.192803 0.109005 0.109005 -In 11.69297 2.94609 11.69297 0.109005 -0.192803 0.109005 -In 11.69297 11.69297 2.94609 0.109005 0.109005 -0.192803 -In 2.90422 0.00018 5.8657 0.132618 0.013933 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0.036447 -0.082884 0.036447 -In 5.79954 5.79954 8.76318 0.036447 0.036447 -0.082884 -In 2.91227 8.81029 8.81029 0.114061 -0.125868 -0.125868 -In 8.81029 2.91227 8.81029 -0.125868 0.114061 -0.125868 -In 8.81029 8.81029 2.91227 -0.125868 -0.125868 0.114061 -In 2.93169 11.70289 11.70289 -0.014375 0.020481 0.020481 -In 11.70289 2.93169 11.70289 0.020481 -0.014375 0.020481 -In 11.70289 11.70289 2.93169 0.020481 0.020481 -0.014375 -In 2.9147 -0.00065 5.85492 0.011324 -0.060335 0.013096 -In -0.00065 2.9147 5.85492 -0.060335 0.011324 0.013096 -In 2.9147 5.85492 -0.00065 0.011324 0.013096 -0.060335 -In -0.00065 5.85492 2.9147 -0.060335 0.013096 0.011324 -In 5.85492 2.9147 -0.00065 0.013096 0.011324 -0.060335 -In 5.85492 -0.00065 2.9147 0.013096 -0.060335 0.011324 -In 2.90741 5.85648 5.85648 0.041518 -0.026605 -0.026605 -In 5.85648 2.90741 5.85648 -0.026605 0.041518 -0.026605 -In 5.85648 5.85648 2.90741 -0.026605 -0.026605 0.041518 -In 2.92135 2.92135 8.70733 -0.064421 -0.064421 0.192145 -In 2.92135 8.70733 2.92135 -0.064421 0.192145 -0.064421 -In 8.70733 2.92135 2.92135 0.192145 -0.064421 -0.064421 -In 2.9404 2.9404 2.9404 -0.058146 -0.058146 -0.058146 -P 8.69301 8.69301 8.69301 0.120346 0.120346 0.120346 -P 10.11827 10.11827 10.11827 0.118905 0.118905 0.118905 -P 10.11765 7.3247 7.3247 0.077766 0.080699 0.080699 -P 7.3247 10.11765 7.3247 0.080699 0.077766 0.080699 -P 7.3247 7.3247 10.11765 0.080699 0.080699 0.077766 -P 1.44878 10.25357 7.34283 0.034698 0.036435 -0.014007 -P 1.44878 7.34283 10.25357 0.034698 -0.014007 0.036435 -P 10.25357 1.44878 7.34283 0.036435 0.034698 -0.014007 -P 10.25357 7.34283 1.44878 0.036435 -0.014007 0.034698 -P 7.34283 1.44878 10.25357 -0.014007 0.034698 0.036435 -P 7.34283 10.25357 1.44878 -0.014007 0.036435 0.034698 -P 10.24354 10.24354 4.42207 0.059816 0.059816 -0.094589 -P 10.24354 4.42207 10.24354 0.059816 -0.094589 0.059816 -P 4.42207 10.24354 10.24354 -0.094589 0.059816 0.059816 -P 7.32202 7.32202 4.3603 0.014596 0.014596 0.005102 -P 7.32202 4.3603 7.32202 0.014596 0.005102 0.014596 -P 4.3603 7.32202 7.32202 0.005102 0.014596 0.014596 -P 1.46558 1.46558 10.23192 -0.008874 -0.008874 0.035695 -P 1.46558 10.23192 1.46558 -0.008874 0.035695 -0.008874 -P 10.23192 1.46558 1.46558 0.035695 -0.008874 -0.008874 -P 1.42006 7.31252 4.42278 0.009696 0.038479 -0.053684 -P 1.42006 4.42278 7.31252 0.009696 -0.053684 0.038479 -P 7.31252 1.42006 4.42278 0.038479 0.009696 -0.053684 -P 4.42278 1.42006 7.31252 -0.053684 0.009696 0.038479 -P 7.31252 4.42278 1.42006 0.038479 -0.053684 0.009696 -P 4.42278 7.31252 1.42006 -0.053684 0.038479 0.009696 -P 10.25464 4.34986 4.34986 -0.126059 0.056505 0.056505 -P 4.34986 10.25464 4.34986 0.056505 -0.126059 0.056505 -P 4.34986 4.34986 10.25464 0.056505 0.056505 -0.126059 -P 1.46644 1.46644 4.39346 -0.004519 -0.004519 -0.046062 -P 1.46644 4.39346 1.46644 -0.004519 -0.046062 -0.004519 -P 4.39346 1.46644 1.46644 -0.046062 -0.004519 -0.004519 -P 4.39611 4.39611 4.39611 0.058771 0.058771 0.058771 -64 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0.039138 0.007287 -0.028508 -P 7.31919 1.4258 4.40804 -0.028508 0.039138 0.007287 -P 4.40804 1.4258 7.31919 0.007287 0.039138 -0.028508 -P 7.31919 4.40804 1.4258 -0.028508 0.007287 0.039138 -P 4.40804 7.31919 1.4258 0.007287 -0.028508 0.039138 -P 10.23403 4.36236 4.36236 -0.019661 0.018789 0.018789 -P 4.36236 10.23403 4.36236 0.018789 -0.019661 0.018789 -P 4.36236 4.36236 10.23403 0.018789 0.018789 -0.019661 -P 1.46079 1.46079 4.38985 0.054537 0.054537 0.031589 -P 1.46079 4.38985 1.46079 0.054537 0.031589 0.054537 -P 4.38985 1.46079 1.46079 0.031589 0.054537 0.054537 -P 4.40004 4.40004 4.40004 -0.00173 -0.00173 -0.00173 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.13798282 stress="-11.56533 0.57931 0.57931 0.57931 -11.56533 0.57931 0.57931 0.57931 -11.56533" pbc="T T T" -In 11.67921 11.67921 8.82567 0.020686 0.020686 -0.105541 -In 11.67921 8.82567 11.67921 0.020686 -0.105541 0.020686 -In 8.82567 11.67921 11.67921 -0.105541 0.020686 0.020686 -In -0.03558 8.78109 5.89823 0.01488 0.029398 -0.031556 -In -0.03558 5.89823 8.78109 0.01488 -0.031556 0.029398 -In 8.78109 -0.03558 5.89823 0.029398 0.01488 -0.031556 -In 8.78109 5.89823 -0.03558 0.029398 -0.031556 0.01488 -In 5.89823 -0.03558 8.78109 -0.031556 0.01488 0.029398 -In 5.89823 8.78109 -0.03558 -0.031556 0.029398 0.01488 -In 8.74509 5.81383 5.81383 0.052862 0.07643 0.07643 -In 5.81383 8.74509 5.81383 0.07643 0.052862 0.07643 -In 5.81383 5.81383 8.74509 0.07643 0.07643 0.052862 -In 2.93266 8.78913 8.78913 -0.034053 0.023586 0.023586 -In 8.78913 2.93266 8.78913 0.023586 -0.034053 0.023586 -In 8.78913 8.78913 2.93266 0.023586 0.023586 -0.034053 -In 2.92285 0.0033 0.0033 0.02901 0.00379 0.00379 -In 0.0033 2.92285 0.0033 0.00379 0.02901 0.00379 -In 0.0033 0.0033 2.92285 0.00379 0.00379 0.02901 -In 2.92089 -0.01212 5.85246 -0.005454 -0.004013 -0.005924 -In -0.01212 2.92089 5.85246 -0.004013 -0.005454 -0.005924 -In 2.92089 5.85246 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1.42851 -0.012723 -0.004612 0.015931 -P 4.40629 7.31877 1.42851 -0.004612 -0.012723 0.015931 -P 10.23014 4.36505 4.36505 0.006447 0.016329 0.016329 -P 4.36505 10.23014 4.36505 0.016329 0.006447 0.016329 -P 4.36505 4.36505 10.23014 0.016329 0.016329 0.006447 -P 1.46261 1.46261 4.39085 0.030692 0.030692 0.022798 -P 1.46261 4.39085 1.46261 0.030692 0.022798 0.030692 -P 4.39085 1.46261 1.46261 0.022798 0.030692 0.030692 -P 4.40051 4.40051 4.40051 -0.023429 -0.023429 -0.023429 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.15660174 stress="-11.45401 0.48691 0.48691 0.48691 -11.45401 0.48691 0.48691 0.48691 -11.45401" pbc="T T T" -In 11.68452 11.68452 8.80898 -0.02055 -0.02055 -0.06116 -In 11.68452 8.80898 11.68452 -0.02055 -0.06116 -0.02055 -In 8.80898 11.68452 11.68452 -0.06116 -0.02055 -0.02055 -In -0.03522 8.78443 5.88837 0.020048 -0.047822 -0.019381 -In -0.03522 5.88837 8.78443 0.020048 -0.019381 -0.047822 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0.019429 -0.014449 -In 5.84985 -0.01567 2.92118 0.022819 -0.014449 0.019429 -In 2.90387 5.85063 5.85063 0.008574 -0.026091 -0.026091 -In 5.85063 2.90387 5.85063 -0.026091 0.008574 -0.026091 -In 5.85063 5.85063 2.90387 -0.026091 -0.026091 0.008574 -In 2.89987 2.89987 8.76681 0.051121 0.051121 -0.072264 -In 2.89987 8.76681 2.89987 0.051121 -0.072264 0.051121 -In 8.76681 2.89987 2.89987 -0.072264 0.051121 0.051121 -In 2.92909 2.92909 2.92909 0.06863 0.06863 0.06863 -P 8.74305 8.74305 8.74305 0.02072 0.02072 0.02072 -P 10.16517 10.16517 10.16517 0.032059 0.032059 0.032059 -P 10.13425 7.34929 7.34929 0.000143 0.009193 0.009193 -P 7.34929 10.13425 7.34929 0.009193 0.000143 0.009193 -P 7.34929 7.34929 10.13425 0.009193 0.009193 0.000143 -P 1.45246 10.23958 7.33451 0.024284 0.021231 -0.040419 -P 1.45246 7.33451 10.23958 0.024284 -0.040419 0.021231 -P 10.23958 1.45246 7.33451 0.021231 0.024284 -0.040419 -P 10.23958 7.33451 1.45246 0.021231 -0.040419 0.024284 -P 7.33451 1.45246 10.23958 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0.49334 0.49334 -11.45055 0.49334 0.49334 0.49334 -11.45055" pbc="T T T" -In 11.68454 11.68454 8.78729 0.002304 0.002304 -0.005456 -In 11.68454 8.78729 11.68454 0.002304 -0.005456 0.002304 -In 8.78729 11.68454 11.68454 -0.005456 0.002304 0.002304 -In -0.03252 8.77815 5.87841 -0.002454 -0.0066 -0.001423 -In -0.03252 5.87841 8.77815 -0.002454 -0.001423 -0.0066 -In 8.77815 -0.03252 5.87841 -0.0066 -0.002454 -0.001423 -In 8.77815 5.87841 -0.03252 -0.0066 -0.001423 -0.002454 -In 5.87841 -0.03252 8.77815 -0.001423 -0.002454 -0.0066 -In 5.87841 8.77815 -0.03252 -0.001423 -0.0066 -0.002454 -In 8.75521 5.84618 5.84618 -0.002384 0.00086 0.00086 -In 5.84618 8.75521 5.84618 0.00086 -0.002384 0.00086 -In 5.84618 5.84618 8.75521 0.00086 0.00086 -0.002384 -In 2.92976 8.78213 8.78213 -0.013593 -0.007323 -0.007323 -In 8.78213 2.92976 8.78213 -0.007323 -0.013593 -0.007323 -In 8.78213 8.78213 2.92976 -0.007323 -0.007323 -0.013593 -In 2.92998 0.0075 0.0075 -0.013849 -0.011902 -0.011902 -In 0.0075 2.92998 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0.014326 -In 8.78277 11.68388 11.68388 -0.003033 0.014326 0.014326 -In -0.03254 8.77557 5.8766 0.002118 0.00707 -0.002921 -In -0.03254 5.8766 8.77557 0.002118 -0.002921 0.00707 -In 8.77557 -0.03254 5.8766 0.00707 0.002118 -0.002921 -In 8.77557 5.8766 -0.03254 0.00707 -0.002921 0.002118 -In 5.8766 -0.03254 8.77557 -0.002921 0.002118 0.00707 -In 5.8766 8.77557 -0.03254 -0.002921 0.00707 0.002118 -In 8.75839 5.8493 5.8493 -0.022837 0.008968 0.008968 -In 5.8493 8.75839 5.8493 0.008968 -0.022837 0.008968 -In 5.8493 5.8493 8.75839 0.008968 0.008968 -0.022837 -In 2.92598 8.78095 8.78095 0.01198 -0.010189 -0.010189 -In 8.78095 2.92598 8.78095 -0.010189 0.01198 -0.010189 -In 8.78095 8.78095 2.92598 -0.010189 -0.010189 0.01198 -In 2.93021 0.00679 0.00679 -0.009148 -0.011738 -0.011738 -In 0.00679 2.93021 0.00679 -0.011738 -0.009148 -0.011738 -In 0.00679 0.00679 2.93021 -0.011738 -0.011738 -0.009148 -In 2.92384 -0.01807 5.85023 0.004665 0.00429 -0.008864 -In -0.01807 2.92384 5.85023 0.00429 0.004665 -0.008864 -In 2.92384 5.85023 -0.01807 0.004665 -0.008864 0.00429 -In -0.01807 5.85023 2.92384 0.00429 -0.008864 0.004665 -In 5.85023 2.92384 -0.01807 -0.008864 0.004665 0.00429 -In 5.85023 -0.01807 2.92384 -0.008864 0.00429 0.004665 -In 2.89689 5.84184 5.84184 0.03469 0.019215 0.019215 -In 5.84184 2.89689 5.84184 0.019215 0.03469 0.019215 -In 5.84184 5.84184 2.89689 0.019215 0.019215 0.03469 -In 2.90707 2.90707 8.77055 0.028873 0.028873 -0.007097 -In 2.90707 8.77055 2.90707 0.028873 -0.007097 0.028873 -In 8.77055 2.90707 2.90707 -0.007097 0.028873 0.028873 -In 2.9291 2.9291 2.9291 -0.000799 -0.000799 -0.000799 -P 8.76437 8.76437 8.76437 0.01346 0.01346 0.01346 -P 10.18139 10.18139 10.18139 -0.02168 -0.02168 -0.02168 -P 10.14751 7.36407 7.36407 0.022468 0.014865 0.014865 -P 7.36407 10.14751 7.36407 0.014865 0.022468 0.014865 -P 7.36407 7.36407 10.14751 0.014865 0.014865 0.022468 -P 1.4559 10.23536 7.31981 -0.024136 -0.007255 -0.00495 -P 1.4559 7.31981 10.23536 -0.024136 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8.77422 -0.03219 -0.018126 0.002959 0.000442 -In 8.75767 5.85387 5.85387 0.016305 0.016431 0.016431 -In 5.85387 8.75767 5.85387 0.016431 0.016305 0.016431 -In 5.85387 5.85387 8.75767 0.016431 0.016431 0.016305 -In 2.92427 8.77808 8.77808 -0.013979 0.001249 0.001249 -In 8.77808 2.92427 8.77808 0.001249 -0.013979 0.001249 -In 8.77808 8.77808 2.92427 0.001249 0.001249 -0.013979 -In 2.92889 0.00412 0.00412 -0.023633 -0.021981 -0.021981 -In 0.00412 2.92889 0.00412 -0.021981 -0.023633 -0.021981 -In 0.00412 0.00412 2.92889 -0.021981 -0.021981 -0.023633 -In 2.92465 -0.01657 5.84829 -0.013982 0.008354 0.007048 -In -0.01657 2.92465 5.84829 0.008354 -0.013982 0.007048 -In 2.92465 5.84829 -0.01657 -0.013982 0.007048 0.008354 -In -0.01657 5.84829 2.92465 0.008354 0.007048 -0.013982 -In 5.84829 2.92465 -0.01657 0.007048 -0.013982 0.008354 -In 5.84829 -0.01657 2.92465 0.007048 0.008354 -0.013982 -In 2.90011 5.84365 5.84365 0.021553 -0.006513 -0.006513 -In 5.84365 2.90011 5.84365 -0.006513 0.021553 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18466424 stress="-11.47031 0.1137 0.1137 0.1137 -11.47031 0.1137 0.1137 0.1137 -11.47031" pbc="T T T" -In 11.68755 11.68755 8.77661 -0.01047 -0.01047 -0.002809 -In 11.68755 8.77661 11.68755 -0.01047 -0.002809 -0.01047 -In 8.77661 11.68755 11.68755 -0.002809 -0.01047 -0.01047 -In -0.03185 8.77381 5.86897 0.00827 0.006214 0.005534 -In -0.03185 5.86897 8.77381 0.00827 0.005534 0.006214 -In 8.77381 -0.03185 5.86897 0.006214 0.00827 0.005534 -In 8.77381 5.86897 -0.03185 0.006214 0.005534 0.00827 -In 5.86897 -0.03185 8.77381 0.005534 0.00827 0.006214 -In 5.86897 8.77381 -0.03185 0.005534 0.006214 0.00827 -In 8.76042 5.8606 5.8606 0.008039 -0.002575 -0.002575 -In 5.8606 8.76042 5.8606 -0.002575 0.008039 -0.002575 -In 5.8606 5.8606 8.76042 -0.002575 -0.002575 0.008039 -In 2.92018 8.77618 8.77618 0.001568 -0.008089 -0.008089 -In 8.77618 2.92018 8.77618 -0.008089 0.001568 -0.008089 -In 8.77618 8.77618 2.92018 -0.008089 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4.39402 0.004028 -0.006258 -0.006258 -P 4.39402 10.22841 4.39402 -0.006258 0.004028 -0.006258 -P 4.39402 4.39402 10.22841 -0.006258 -0.006258 0.004028 -P 1.45679 1.45679 4.38645 -0.001443 -0.001443 -0.001939 -P 1.45679 4.38645 1.45679 -0.001443 -0.001939 -0.001443 -P 4.38645 1.45679 1.45679 -0.001939 -0.001443 -0.001443 -P 4.38543 4.38543 4.38543 -0.004639 -0.004639 -0.004639 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18633756 stress="-11.45855 0.15715 0.15715 0.15715 -11.45855 0.15715 0.15715 0.15715 -11.45855" pbc="T T T" -In 11.68564 11.68564 8.77571 2.6e-5 2.6e-5 -0.008028 -In 11.68564 8.77571 11.68564 2.6e-5 -0.008028 2.6e-5 -In 8.77571 11.68564 11.68564 -0.008028 2.6e-5 2.6e-5 -In -0.02883 8.77517 5.86621 -0.001 0.001906 -0.002184 -In -0.02883 5.86621 8.77517 -0.001 -0.002184 0.001906 -In 8.77517 -0.02883 5.86621 0.001906 -0.001 -0.002184 -In 8.77517 5.86621 -0.02883 0.001906 -0.002184 -0.001 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0.002665 0.002665 -0.000981 -P 1.45541 4.38521 1.45541 0.002665 -0.000981 0.002665 -P 4.38521 1.45541 1.45541 -0.000981 0.002665 0.002665 -P 4.3843 4.3843 4.3843 -0.004754 -0.004754 -0.004754 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18634863 stress="-11.45772 0.14987 0.14987 0.14987 -11.45772 0.14987 0.14987 0.14987 -11.45772" pbc="T T T" -In 11.68584 11.68584 8.77569 -0.0011 -0.0011 -0.0061 -In 11.68584 8.77569 11.68584 -0.0011 -0.0061 -0.0011 -In 8.77569 11.68584 11.68584 -0.0061 -0.0011 -0.0011 -In -0.02909 8.77507 5.86637 0.000337 0.001967 -0.002136 -In -0.02909 5.86637 8.77507 0.000337 -0.002136 0.001967 -In 8.77507 -0.02909 5.86637 0.001967 0.000337 -0.002136 -In 8.77507 5.86637 -0.02909 0.001967 -0.002136 0.000337 -In 5.86637 -0.02909 8.77507 -0.002136 0.000337 0.001967 -In 5.86637 8.77507 -0.02909 -0.002136 0.001967 0.000337 -In 8.76525 5.8641 5.8641 0.003882 -0.002868 -0.002868 -In 5.8641 8.76525 5.8641 -0.002868 0.003882 -0.002868 -In 5.8641 5.8641 8.76525 -0.002868 -0.002868 0.003882 -In 2.91733 8.77315 8.77315 0.001087 -0.000869 -0.000869 -In 8.77315 2.91733 8.77315 -0.000869 0.001087 -0.000869 -In 8.77315 8.77315 2.91733 -0.000869 -0.000869 0.001087 -In 2.91698 -0.00637 -0.00637 -0.000645 -0.00143 -0.00143 -In -0.00637 2.91698 -0.00637 -0.00143 -0.000645 -0.00143 -In -0.00637 -0.00637 2.91698 -0.00143 -0.00143 -0.000645 -In 2.92243 -0.01087 5.84599 0.001825 0.00532 0.001376 -In -0.01087 2.92243 5.84599 0.00532 0.001825 0.001376 -In 2.92243 5.84599 -0.01087 0.001825 0.001376 0.00532 -In -0.01087 5.84599 2.92243 0.00532 0.001376 0.001825 -In 5.84599 2.92243 -0.01087 0.001376 0.001825 0.00532 -In 5.84599 -0.01087 2.92243 0.001376 0.00532 0.001825 -In 2.91218 5.84504 5.84504 -0.001361 -0.001532 -0.001532 -In 5.84504 2.91218 5.84504 -0.001532 -0.001361 -0.001532 -In 5.84504 5.84504 2.91218 -0.001532 -0.001532 -0.001361 -In 2.92168 2.92168 8.77079 -0.003597 -0.003597 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2.94116 8.78342 0.005572 -0.004335 0.005572 -In 8.78342 8.78342 2.94116 0.005572 0.005572 -0.004335 -In 2.89837 11.70113 11.70113 0.009158 -0.003536 -0.003536 -In 11.70113 2.89837 11.70113 -0.003536 0.009158 -0.003536 -In 11.70113 11.70113 2.89837 -0.003536 -0.003536 0.009158 -In 2.93406 0.01006 5.84511 -0.00991 -0.007434 0.016973 -In 0.01006 2.93406 5.84511 -0.007434 -0.00991 0.016973 -In 2.93406 5.84511 0.01006 -0.00991 0.016973 -0.007434 -In 0.01006 5.84511 2.93406 -0.007434 0.016973 -0.00991 -In 5.84511 2.93406 0.01006 0.016973 -0.00991 -0.007434 -In 5.84511 0.01006 2.93406 0.016973 -0.007434 -0.00991 -In 2.94458 5.8663 5.8663 0.014566 0.007829 0.007829 -In 5.8663 2.94458 5.8663 0.007829 0.014566 0.007829 -In 5.8663 5.8663 2.94458 0.007829 0.007829 0.014566 -In 2.89854 2.89854 8.7992 -0.009305 -0.009305 -0.068814 -In 2.89854 8.7992 2.89854 -0.009305 -0.068814 -0.009305 -In 8.7992 2.89854 2.89854 -0.068814 -0.009305 -0.009305 -In 2.92681 2.92681 2.92681 0.019445 0.019445 0.019445 -P 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18669351 stress="-11.45291 0.03909 0.03909 0.03909 -11.45291 0.03909 0.03909 0.03909 -11.45291" pbc="T T T" -In 11.68377 11.68377 8.77191 -0.002628 -0.002628 -0.00037 -In 11.68377 8.77191 11.68377 -0.002628 -0.00037 -0.002628 -In 8.77191 11.68377 11.68377 -0.00037 -0.002628 -0.002628 -In -0.02768 8.77593 5.8652 0.002576 -0.000549 0.000214 -In -0.02768 5.8652 8.77593 0.002576 0.000214 -0.000549 -In 8.77593 -0.02768 5.8652 -0.000549 0.002576 0.000214 -In 8.77593 5.8652 -0.02768 -0.000549 0.000214 0.002576 -In 5.8652 -0.02768 8.77593 0.000214 0.002576 -0.000549 -In 5.8652 8.77593 -0.02768 0.000214 -0.000549 0.002576 -In 8.76975 5.86369 5.86369 -0.001558 0.000244 0.000244 -In 5.86369 8.76975 5.86369 0.000244 -0.001558 0.000244 -In 5.86369 5.86369 8.76975 0.000244 0.000244 -0.001558 -In 2.9181 8.77197 8.77197 0.002255 0.001255 0.001255 -In 8.77197 2.9181 8.77197 0.001255 0.002255 0.001255 -In 8.77197 8.77197 2.9181 0.001255 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11.58894 11.58894 8.79474 0.015833 0.015833 0.0091 -In 11.58894 8.79474 11.58894 0.015833 0.0091 0.015833 -In 8.79474 11.58894 11.58894 0.0091 0.015833 0.015833 -In 0.03203 8.81444 5.86855 -0.005194 -0.01399 0.012515 -In 0.03203 5.86855 8.81444 -0.005194 0.012515 -0.01399 -In 8.81444 0.03203 5.86855 -0.01399 -0.005194 0.012515 -In 8.81444 5.86855 0.03203 -0.01399 0.012515 -0.005194 -In 5.86855 0.03203 8.81444 0.012515 -0.005194 -0.01399 -In 5.86855 8.81444 0.03203 0.012515 -0.01399 -0.005194 -In 8.80493 5.88637 5.88637 -0.001872 -0.004773 -0.004773 -In 5.88637 8.80493 5.88637 -0.004773 -0.001872 -0.004773 -In 5.88637 5.88637 8.80493 -0.004773 -0.004773 -0.001872 -In 2.94165 8.78359 8.78359 -0.011468 0.009057 0.009057 -In 8.78359 2.94165 8.78359 0.009057 -0.011468 0.009057 -In 8.78359 8.78359 2.94165 0.009057 0.009057 -0.011468 -In 2.89722 11.70079 11.70079 0.011338 0.001086 0.001086 -In 11.70079 2.89722 11.70079 0.001086 0.011338 0.001086 -In 11.70079 11.70079 2.89722 0.001086 0.001086 0.011338 -In 2.93335 0.01025 5.84524 -0.008223 0.000403 0.009285 -In 0.01025 2.93335 5.84524 0.000403 -0.008223 0.009285 -In 2.93335 5.84524 0.01025 -0.008223 0.009285 0.000403 -In 0.01025 5.84524 2.93335 0.000403 0.009285 -0.008223 -In 5.84524 2.93335 0.01025 0.009285 -0.008223 0.000403 -In 5.84524 0.01025 2.93335 0.009285 0.000403 -0.008223 -In 2.94708 5.86718 5.86718 -0.003717 0.002172 0.002172 -In 5.86718 2.94708 5.86718 0.002172 -0.003717 0.002172 -In 5.86718 5.86718 2.94708 0.002172 0.002172 -0.003717 -In 2.89811 2.89811 8.7954 0.001735 0.001735 -0.043834 -In 2.89811 8.7954 2.89811 0.001735 -0.043834 0.001735 -In 8.7954 2.89811 2.89811 -0.043834 0.001735 0.001735 -In 2.92707 2.92707 2.92707 0.012576 0.012576 0.012576 -P 8.37893 8.37893 8.37893 0.02397 0.02397 0.02397 -P 9.96304 9.96304 9.96304 0.035025 0.035025 0.035025 -P 10.23117 7.39499 7.39499 -0.019647 -0.016769 -0.016769 -P 7.39499 10.23117 7.39499 -0.016769 -0.019647 -0.016769 -P 7.39499 7.39499 10.23117 -0.016769 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0664563 stress="-14.03665 2.46482 2.46482 2.46482 -14.03665 2.46482 2.46482 2.46482 -14.03665" pbc="T T T" -In 11.63471 11.63471 8.90254 0.003858 0.003858 0.004283 -In 11.63471 8.90254 11.63471 0.003858 0.004283 0.003858 -In 8.90254 11.63471 11.63471 0.004283 0.003858 0.003858 -In 11.68009 8.84298 5.89964 -0.006182 -0.001807 0.001091 -In 11.68009 5.89964 8.84298 -0.006182 0.001091 -0.001807 -In 8.84298 11.68009 5.89964 -0.001807 -0.006182 0.001091 -In 8.84298 5.89964 11.68009 -0.001807 0.001091 -0.006182 -In 5.89964 11.68009 8.84298 0.001091 -0.006182 -0.001807 -In 5.89964 8.84298 11.68009 0.001091 -0.001807 -0.006182 -In 8.77424 5.83159 5.83159 -0.002328 0.001162 0.001162 -In 5.83159 8.77424 5.83159 0.001162 -0.002328 0.001162 -In 5.83159 5.83159 8.77424 0.001162 0.001162 -0.002328 -In 2.91131 8.76766 8.76766 -0.005724 -0.000179 -0.000179 -In 8.76766 2.91131 8.76766 -0.000179 -0.005724 -0.000179 -In 8.76766 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2.49356 -14.02019" pbc="T T T" -In 11.63557 11.63557 8.90258 0.000589 0.000589 0.006998 -In 11.63557 8.90258 11.63557 0.000589 0.006998 0.000589 -In 8.90258 11.63557 11.63557 0.006998 0.000589 0.000589 -In 11.67923 8.84273 5.89973 -0.003311 -0.000867 -0.00196 -In 11.67923 5.89973 8.84273 -0.003311 -0.00196 -0.000867 -In 8.84273 11.67923 5.89973 -0.000867 -0.003311 -0.00196 -In 8.84273 5.89973 11.67923 -0.000867 -0.00196 -0.003311 -In 5.89973 11.67923 8.84273 -0.00196 -0.003311 -0.000867 -In 5.89973 8.84273 11.67923 -0.00196 -0.000867 -0.003311 -In 8.77363 5.83179 5.83179 -0.000866 -3.0e-5 -3.0e-5 -In 5.83179 8.77363 5.83179 -3.0e-5 -0.000866 -3.0e-5 -In 5.83179 5.83179 8.77363 -3.0e-5 -3.0e-5 -0.000866 -In 2.91111 8.76758 8.76758 -0.01036 -7.0e-6 -7.0e-6 -In 8.76758 2.91111 8.76758 -7.0e-6 -0.01036 -7.0e-6 -In 8.76758 8.76758 2.91111 -7.0e-6 -7.0e-6 -0.01036 -In 2.92949 0.01741 0.01741 -0.005327 -0.002918 -0.002918 -In 0.01741 2.92949 0.01741 -0.002918 -0.005327 -0.002918 -In 0.01741 0.01741 2.92949 -0.002918 -0.002918 -0.005327 -In 2.92389 11.70161 5.86796 0.000542 -0.007023 0.001916 -In 11.70161 2.92389 5.86796 -0.007023 0.000542 0.001916 -In 2.92389 5.86796 11.70161 0.000542 0.001916 -0.007023 -In 11.70161 5.86796 2.92389 -0.007023 0.001916 0.000542 -In 5.86796 2.92389 11.70161 0.001916 0.000542 -0.007023 -In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 -In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 -In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 -In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 -In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 -In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 -In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 -In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 -P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 -P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 -P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 -P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 -P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 -P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 -P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 -P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 -P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 -P 7.3579 1.44928 10.27714 -0.000844 -0.003058 0.002217 -P 7.3579 10.27714 1.44928 -0.000844 0.002217 -0.003058 -P 10.24233 10.24233 4.3679 9.0e-5 9.0e-5 0.004547 -P 10.24233 4.3679 10.24233 9.0e-5 0.004547 9.0e-5 -P 4.3679 10.24233 10.24233 0.004547 9.0e-5 9.0e-5 -P 7.31174 7.31174 4.37892 -0.000697 -0.000697 -0.000119 -P 7.31174 4.37892 7.31174 -0.000697 -0.000119 -0.000697 -P 4.37892 7.31174 7.31174 -0.000119 -0.000697 -0.000697 -P 1.45741 1.45741 10.25037 0.003589 0.003589 0.002022 -P 1.45741 10.25037 1.45741 0.003589 0.002022 0.003589 -P 10.25037 1.45741 1.45741 0.002022 0.003589 0.003589 -P 1.42642 7.33397 4.42337 -0.002681 0.00114 0.004864 -P 1.42642 4.42337 7.33397 -0.002681 0.004864 0.00114 -P 7.33397 1.42642 4.42337 0.00114 -0.002681 0.004864 -P 4.42337 1.42642 7.33397 0.004864 -0.002681 0.00114 -P 7.33397 4.42337 1.42642 0.00114 0.004864 -0.002681 -P 4.42337 7.33397 1.42642 0.004864 0.00114 -0.002681 -P 10.24988 4.37709 4.37709 -0.001108 -0.002398 -0.002398 -P 4.37709 10.24988 4.37709 -0.002398 -0.001108 -0.002398 -P 4.37709 4.37709 10.24988 -0.002398 -0.002398 -0.001108 -P 1.47367 1.47367 4.40839 0.005034 0.005034 0.001844 -P 1.47367 4.40839 1.47367 0.005034 0.001844 0.005034 -P 4.40839 1.47367 1.47367 0.001844 0.005034 0.005034 -P 4.3935 4.3935 4.3935 0.005242 0.005242 0.005242 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0666919 stress="-14.00333 2.46678 2.46678 2.46678 -14.00333 2.46678 2.46678 2.46678 -14.00333" pbc="T T T" -In 11.6365 11.6365 8.90339 0.000937 0.000937 0.004885 -In 11.6365 8.90339 11.6365 0.000937 0.004885 0.000937 -In 8.90339 11.6365 11.6365 0.004885 0.000937 0.000937 -In 11.67801 8.84239 5.89959 0.001456 0.000851 -0.00103 -In 11.67801 5.89959 8.84239 0.001456 -0.00103 0.000851 -In 8.84239 11.67801 5.89959 0.000851 0.001456 -0.00103 -In 8.84239 5.89959 11.67801 0.000851 -0.00103 0.001456 -In 5.89959 11.67801 8.84239 -0.00103 0.001456 0.000851 -In 5.89959 8.84239 11.67801 -0.00103 0.000851 0.001456 -In 8.77294 5.83199 5.83199 0.000707 -0.001166 -0.001166 -In 5.83199 8.77294 5.83199 -0.001166 0.000707 -0.001166 -In 5.83199 5.83199 8.77294 -0.001166 -0.001166 0.000707 -In 2.90976 8.76751 8.76751 -0.006 -0.000257 -0.000257 -In 8.76751 2.90976 8.76751 -0.000257 -0.006 -0.000257 -In 8.76751 8.76751 2.90976 -0.000257 -0.000257 -0.006 -In 2.92969 0.01774 0.01774 0.000566 -0.002143 -0.002143 -In 0.01774 2.92969 0.01774 -0.002143 0.000566 -0.002143 -In 0.01774 0.01774 2.92969 -0.002143 -0.002143 0.000566 -In 2.92373 11.70079 5.86812 0.001465 -0.00227 0.001799 -In 11.70079 2.92373 5.86812 -0.00227 0.001465 0.001799 -In 2.92373 5.86812 11.70079 0.001465 0.001799 -0.00227 -In 11.70079 5.86812 2.92373 -0.00227 0.001799 0.001465 -In 5.86812 2.92373 11.70079 0.001799 0.001465 -0.00227 -In 5.86812 11.70079 2.92373 0.001799 -0.00227 0.001465 -In 2.91006 5.85417 5.85417 -0.003309 -0.001498 -0.001498 -In 5.85417 2.91006 5.85417 -0.001498 -0.003309 -0.001498 -In 5.85417 5.85417 2.91006 -0.001498 -0.001498 -0.003309 -In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 -In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 -In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 -In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 -P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 -P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 -P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 -P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 -P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 -P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 -P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 -P 10.27713 1.44841 7.35768 0.001091 -0.003776 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0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06681625 stress="-13.99295 2.46315 2.46315 2.46315 -13.99295 2.46315 2.46315 2.46315 -13.99295" pbc="T T T" -In 11.63777 11.63777 8.90498 -0.00093 -0.00093 0.000669 -In 11.63777 8.90498 11.63777 -0.00093 0.000669 -0.00093 -In 8.90498 11.63777 11.63777 0.000669 -0.00093 -0.00093 -In 11.6772 8.84227 5.89934 -0.001634 0.002988 -0.001035 -In 11.6772 5.89934 8.84227 -0.001634 -0.001035 0.002988 -In 8.84227 11.6772 5.89934 0.002988 -0.001634 -0.001035 -In 8.84227 5.89934 11.6772 0.002988 -0.001035 -0.001634 -In 5.89934 11.6772 8.84227 -0.001035 -0.001634 0.002988 -In 5.89934 8.84227 11.6772 -0.001035 0.002988 -0.001634 -In 8.77234 5.83194 5.83194 -0.002412 0.00178 0.00178 -In 5.83194 8.77234 5.83194 0.00178 -0.002412 0.00178 -In 5.83194 5.83194 8.77234 0.00178 0.00178 -0.002412 -In 2.90754 8.76736 8.76736 -0.001666 -0.00017 -0.00017 -In 8.76736 2.90754 8.76736 -0.00017 -0.001666 -0.00017 -In 8.76736 8.76736 2.90754 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06184277 stress="-14.28047 2.31782 2.31782 2.31782 -14.28047 2.31782 2.31782 2.31782 -14.28047" pbc="T T T" -In 11.62656 11.62656 8.90742 0.018209 0.018209 -0.013247 -In 11.62656 8.90742 11.62656 0.018209 -0.013247 0.018209 -In 8.90742 11.62656 11.62656 -0.013247 0.018209 0.018209 -In 11.67789 8.84653 5.90759 0.015457 -0.010621 -0.01865 -In 11.67789 5.90759 8.84653 0.015457 -0.01865 -0.010621 -In 8.84653 11.67789 5.90759 -0.010621 0.015457 -0.01865 -In 8.84653 5.90759 11.67789 -0.010621 -0.01865 0.015457 -In 5.90759 11.67789 8.84653 -0.01865 0.015457 -0.010621 -In 5.90759 8.84653 11.67789 -0.01865 -0.010621 0.015457 -In 8.77806 5.83329 5.83329 0.000144 -0.007841 -0.007841 -In 5.83329 8.77806 5.83329 -0.007841 0.000144 -0.007841 -In 5.83329 5.83329 8.77806 -0.007841 -0.007841 0.000144 -In 2.91331 8.77 8.77 -0.003477 0.002124 0.002124 -In 8.77 2.91331 8.77 0.002124 -0.003477 0.002124 -In 8.77 8.77 2.91331 0.002124 0.002124 -0.003477 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1.45234 -0.008636 0.015179 0.015179 -P 1.42258 7.33624 4.42746 0.012674 -0.006761 -0.008201 -P 1.42258 4.42746 7.33624 0.012674 -0.008201 -0.006761 -P 7.33624 1.42258 4.42746 -0.006761 0.012674 -0.008201 -P 4.42746 1.42258 7.33624 -0.008201 0.012674 -0.006761 -P 7.33624 4.42746 1.42258 -0.006761 -0.008201 0.012674 -P 4.42746 7.33624 1.42258 -0.008201 -0.006761 0.012674 -P 10.25291 4.37654 4.37654 -0.014923 -0.004999 -0.004999 -P 4.37654 10.25291 4.37654 -0.004999 -0.014923 -0.004999 -P 4.37654 4.37654 10.25291 -0.004999 -0.004999 -0.014923 -P 1.46839 1.46839 4.40191 0.010695 0.010695 0.017345 -P 1.46839 4.40191 1.46839 0.010695 0.017345 0.010695 -P 4.40191 1.46839 1.46839 0.017345 0.010695 0.010695 -P 4.39304 4.39304 4.39304 -0.002889 -0.002889 -0.002889 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06327919 stress="-14.23513 2.39301 2.39301 2.39301 -14.23513 2.39301 2.39301 2.39301 -14.23513" pbc="T T T" -In 11.62774 11.62774 8.90658 0.020219 0.020219 -0.018552 -In 11.62774 8.90658 11.62774 0.020219 -0.018552 0.020219 -In 8.90658 11.62774 11.62774 -0.018552 0.020219 0.020219 -In 11.67979 8.84526 5.90667 0.002074 -0.004733 -0.02781 -In 11.67979 5.90667 8.84526 0.002074 -0.02781 -0.004733 -In 8.84526 11.67979 5.90667 -0.004733 0.002074 -0.02781 -In 8.84526 5.90667 11.67979 -0.004733 -0.02781 0.002074 -In 5.90667 11.67979 8.84526 -0.02781 0.002074 -0.004733 -In 5.90667 8.84526 11.67979 -0.02781 -0.004733 0.002074 -In 8.77899 5.83237 5.83237 -0.018407 -0.001011 -0.001011 -In 5.83237 8.77899 5.83237 -0.001011 -0.018407 -0.001011 -In 5.83237 5.83237 8.77899 -0.001011 -0.001011 -0.018407 -In 2.9118 8.77028 8.77028 0.013711 -0.015634 -0.015634 -In 8.77028 2.9118 8.77028 -0.015634 0.013711 -0.015634 -In 8.77028 8.77028 2.9118 -0.015634 -0.015634 0.013711 -In 2.92308 0.01234 0.01234 0.012102 0.00622 0.00622 -In 0.01234 2.92308 0.01234 0.00622 0.012102 0.00622 -In 0.01234 0.01234 2.92308 0.00622 0.00622 0.012102 -In 2.92198 11.70323 5.86794 0.011281 -0.00325 0.001293 -In 11.70323 2.92198 5.86794 -0.00325 0.011281 0.001293 -In 2.92198 5.86794 11.70323 0.011281 0.001293 -0.00325 -In 11.70323 5.86794 2.92198 -0.00325 0.001293 0.011281 -In 5.86794 2.92198 11.70323 0.001293 0.011281 -0.00325 -In 5.86794 11.70323 2.92198 0.001293 -0.00325 0.011281 -In 2.91101 5.85618 5.85618 0.000562 -0.006831 -0.006831 -In 5.85618 2.91101 5.85618 -0.006831 0.000562 -0.006831 -In 5.85618 5.85618 2.91101 -0.006831 -0.006831 0.000562 -In 2.91281 2.91281 8.7743 0.009389 0.009389 0.016027 -In 2.91281 8.7743 2.91281 0.009389 0.016027 0.009389 -In 8.7743 2.91281 2.91281 0.016027 0.009389 0.009389 -In 2.9284 2.9284 2.9284 0.012624 0.012624 0.012624 -P 8.01847 8.01847 8.01847 -0.002826 -0.002826 -0.002826 -P 10.05423 10.05423 10.05423 0.022263 0.022263 0.022263 -P 10.09665 7.39713 7.39713 0.014685 -0.008354 -0.008354 -P 7.39713 10.09665 7.39713 -0.008354 0.014685 -0.008354 -P 7.39713 7.39713 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0.012282 -In 11.68062 8.84448 5.90443 -0.003418 -0.000989 -0.016069 -In 11.68062 5.90443 8.84448 -0.003418 -0.016069 -0.000989 -In 8.84448 11.68062 5.90443 -0.000989 -0.003418 -0.016069 -In 8.84448 5.90443 11.68062 -0.000989 -0.016069 -0.003418 -In 5.90443 11.68062 8.84448 -0.016069 -0.003418 -0.000989 -In 5.90443 8.84448 11.68062 -0.016069 -0.000989 -0.003418 -In 8.77806 5.83196 5.83196 -0.014416 0.000383 0.000383 -In 5.83196 8.77806 5.83196 0.000383 -0.014416 0.000383 -In 5.83196 5.83196 8.77806 0.000383 0.000383 -0.014416 -In 2.91219 8.76931 8.76931 0.002616 -0.007047 -0.007047 -In 8.76931 2.91219 8.76931 -0.007047 0.002616 -0.007047 -In 8.76931 8.76931 2.91219 -0.007047 -0.007047 0.002616 -In 2.92411 0.01356 0.01356 0.011988 0.002693 0.002693 -In 0.01356 2.92411 0.01356 0.002693 0.011988 0.002693 -In 0.01356 0.01356 2.92411 0.002693 0.002693 0.011988 -In 2.92317 11.70279 5.86808 0.001569 -0.002175 -0.000399 -In 11.70279 2.92317 5.86808 -0.002175 0.001569 -0.000399 -In 2.92317 5.86808 11.70279 0.001569 -0.000399 -0.002175 -In 11.70279 5.86808 2.92317 -0.002175 -0.000399 0.001569 -In 5.86808 2.92317 11.70279 -0.000399 0.001569 -0.002175 -In 5.86808 11.70279 2.92317 -0.000399 -0.002175 0.001569 -In 2.91081 5.85559 5.85559 0.002195 -0.005816 -0.005816 -In 5.85559 2.91081 5.85559 -0.005816 0.002195 -0.005816 -In 5.85559 5.85559 2.91081 -0.005816 -0.005816 0.002195 -In 2.91322 2.91322 8.77537 0.001769 0.001769 0.005815 -In 2.91322 8.77537 2.91322 0.001769 0.005815 0.001769 -In 8.77537 2.91322 2.91322 0.005815 0.001769 0.001769 -In 2.92959 2.92959 2.92959 0.002334 0.002334 0.002334 -P 8.01815 8.01815 8.01815 0.001494 0.001494 0.001494 -P 10.05698 10.05698 10.05698 0.021002 0.021002 0.021002 -P 10.09764 7.39624 7.39624 0.005971 -0.006366 -0.006366 -P 7.39624 10.09764 7.39624 -0.006366 0.005971 -0.006366 -P 7.39624 7.39624 10.09764 -0.006366 -0.006366 0.005971 -P 1.45015 10.27956 7.36122 -0.001506 -0.006643 -0.007803 -P 1.45015 7.36122 10.27956 -0.001506 -0.007803 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0.008715 -0.004825 -P 4.4245 7.33571 1.42584 0.008715 -0.009793 -0.004825 -P 10.25074 4.37554 4.37554 0.00433 0.003074 0.003074 -P 4.37554 10.25074 4.37554 0.003074 0.00433 0.003074 -P 4.37554 4.37554 10.25074 0.003074 0.003074 0.00433 -P 1.47074 1.47074 4.40555 0.006768 0.006768 0.001884 -P 1.47074 4.40555 1.47074 0.006768 0.001884 0.006768 -P 4.40555 1.47074 1.47074 0.001884 0.006768 0.006768 -P 4.39312 4.39312 4.39312 0.003542 0.003542 0.003542 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06543369 stress="-14.13857 2.50665 2.50665 2.50665 -14.13857 2.50665 2.50665 2.50665 -14.13857" pbc="T T T" -In 11.63205 11.63205 8.90283 0.001349 0.001349 0.007884 -In 11.63205 8.90283 11.63205 0.001349 0.007884 0.001349 -In 8.90283 11.63205 11.63205 0.007884 0.001349 0.001349 -In 11.68176 8.84341 5.90135 -0.010991 0.004217 8.7e-5 -In 11.68176 5.90135 8.84341 -0.010991 8.7e-5 0.004217 -In 8.84341 11.68176 5.90135 0.004217 -0.010991 8.7e-5 -In 8.84341 5.90135 11.68176 0.004217 8.7e-5 -0.010991 -In 5.90135 11.68176 8.84341 8.7e-5 -0.010991 0.004217 -In 5.90135 8.84341 11.68176 8.7e-5 0.004217 -0.010991 -In 8.77678 5.83141 5.83141 -0.008956 0.002293 0.002293 -In 5.83141 8.77678 5.83141 0.002293 -0.008956 0.002293 -In 5.83141 5.83141 8.77678 0.002293 0.002293 -0.008956 -In 2.91273 8.76797 8.76797 -0.012589 0.004737 0.004737 -In 8.76797 2.91273 8.76797 0.004737 -0.012589 0.004737 -In 8.76797 8.76797 2.91273 0.004737 0.004737 -0.012589 -In 2.92553 0.01525 0.01525 0.011832 -0.002189 -0.002189 -In 0.01525 2.92553 0.01525 -0.002189 0.011832 -0.002189 -In 0.01525 0.01525 2.92553 -0.002189 -0.002189 0.011832 -In 2.9248 11.70218 5.86827 -0.011758 -0.000721 -0.002733 -In 11.70218 2.9248 5.86827 -0.000721 -0.011758 -0.002733 -In 2.9248 5.86827 11.70218 -0.011758 -0.002733 -0.000721 -In 11.70218 5.86827 2.9248 -0.000721 -0.002733 -0.011758 -In 5.86827 2.9248 11.70218 -0.002733 -0.011758 -0.000721 -In 5.86827 11.70218 2.9248 -0.002733 -0.000721 -0.011758 -In 2.91053 5.85478 5.85478 0.004482 -0.004413 -0.004413 -In 5.85478 2.91053 5.85478 -0.004413 0.004482 -0.004413 -In 5.85478 5.85478 2.91053 -0.004413 -0.004413 0.004482 -In 2.91379 2.91379 8.77684 -0.008738 -0.008738 -0.008263 -In 2.91379 8.77684 2.91379 -0.008738 -0.008263 -0.008738 -In 8.77684 2.91379 2.91379 -0.008263 -0.008738 -0.008738 -In 2.93124 2.93124 2.93124 -0.011925 -0.011925 -0.011925 -P 8.0177 8.0177 8.0177 0.007389 0.007389 0.007389 -P 10.06076 10.06076 10.06076 0.019273 0.019273 0.019273 -P 10.09901 7.395 7.395 -0.005949 -0.003684 -0.003684 -P 7.395 10.09901 7.395 -0.003684 -0.005949 -0.003684 -P 7.395 7.395 10.09901 -0.003684 -0.003684 -0.005949 -P 1.44988 10.27944 7.35982 0.005981 -0.014242 -0.006823 -P 1.44988 7.35982 10.27944 0.005981 -0.006823 -0.014242 -P 10.27944 1.44988 7.35982 -0.014242 0.005981 -0.006823 -P 10.27944 7.35982 1.44988 -0.014242 -0.006823 0.005981 -P 7.35982 1.44988 10.27944 -0.006823 0.005981 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0.016503 -P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 -P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 -P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 -P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 -P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" -In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 -In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 -In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 -In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 -In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 -In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 -In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 -In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 -In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 -In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 -In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 -In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 -In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 -In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 -In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 -In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 -In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 -In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 -In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 -In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 -In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 -In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 -In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 -In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 -In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 -In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 -In 5.85404 5.85404 2.9108 0.00147 0.00147 0.000842 -In 2.91327 2.91327 8.77675 -0.00173 -0.00173 -0.000912 -In 2.91327 8.77675 2.91327 -0.00173 -0.000912 -0.00173 -In 8.77675 2.91327 2.91327 -0.000912 -0.00173 -0.00173 -In 2.93092 2.93092 2.93092 -8.7e-5 -8.7e-5 -8.7e-5 -P 8.01815 8.01815 8.01815 0.006242 0.006242 0.006242 -P 10.0641 10.0641 10.0641 0.007418 0.007418 0.007418 -P 10.09909 7.39414 7.39414 -0.006384 0.000284 0.000284 -P 7.39414 10.09909 7.39414 0.000284 -0.006384 0.000284 -P 7.39414 7.39414 10.09909 0.000284 0.000284 -0.006384 -P 1.45029 10.27815 7.35861 -0.00423 -0.003239 -0.000357 -P 1.45029 7.35861 10.27815 -0.00423 -0.000357 -0.003239 -P 10.27815 1.45029 7.35861 -0.003239 -0.00423 -0.000357 -P 10.27815 7.35861 1.45029 -0.003239 -0.000357 -0.00423 -P 7.35861 1.45029 10.27815 -0.000357 -0.00423 -0.003239 -P 7.35861 10.27815 1.45029 -0.000357 -0.003239 -0.00423 -P 10.24269 10.24269 4.37018 -0.001906 -0.001906 -0.008006 -P 10.24269 4.37018 10.24269 -0.001906 -0.008006 -0.001906 -P 4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 -P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 -P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 -P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 -P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 -P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 -P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 -P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 -P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 -P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 -P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 -P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 -P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 -P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 -P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 -P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 -P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 -P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 -P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 -P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" -In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 -In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 -In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 -In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 -In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 -In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 -In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 -In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 -In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 -In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 -In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 -In 5.83136 5.83136 8.77496 0.002638 0.002638 -0.003818 -In 2.91156 8.76775 8.76775 -0.000138 -0.000451 -0.000451 -In 8.76775 2.91156 8.76775 -0.000451 -0.000138 -0.000451 -In 8.76775 8.76775 2.91156 -0.000451 -0.000451 -0.000138 -In 2.92777 0.01599 0.01599 0.005173 0.006666 0.006666 -In 0.01599 2.92777 0.01599 0.006666 0.005173 0.006666 -In 0.01599 0.01599 2.92777 0.006666 0.006666 0.005173 -In 2.92437 11.70173 5.86806 -0.001873 0.000277 -0.000144 -In 11.70173 2.92437 5.86806 0.000277 -0.001873 -0.000144 -In 2.92437 5.86806 11.70173 -0.001873 -0.000144 0.000277 -In 11.70173 5.86806 2.92437 0.000277 -0.000144 -0.001873 -In 5.86806 2.92437 11.70173 -0.000144 -0.001873 0.000277 -In 5.86806 11.70173 2.92437 -0.000144 0.000277 -0.001873 -In 2.9109 5.85378 5.85378 -0.000499 0.003773 0.003773 -In 5.85378 2.9109 5.85378 0.003773 -0.000499 0.003773 -In 5.85378 5.85378 2.9109 0.003773 0.003773 -0.000499 -In 2.91309 2.91309 8.77672 0.000676 0.000676 0.001596 -In 2.91309 8.77672 2.91309 0.000676 0.001596 0.000676 -In 8.77672 2.91309 2.91309 0.001596 0.000676 0.000676 -In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 -P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 -P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 -P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 -P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 -P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 -P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 -P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 -P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 -P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 -P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 -P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 -P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 -P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 -P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 -P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 -P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 -P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 -P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 -P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 -P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 -P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 -P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 -P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 -P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 -P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 -P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 -P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 -P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 -P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 -P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 -P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 -P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 -P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz deleted file mode 100644 index cbbbc4a80c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz +++ /dev/null @@ -1,1188 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" -In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 -In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 -In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 -In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 -In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 -In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 -In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 -In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 -In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 -In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 -In 10.24382 10.24382 4.39164 0.014624 0.014624 0.119551 -In 10.24382 4.39164 10.24382 0.014624 0.119551 0.014624 -In 4.39164 10.24382 10.24382 0.119551 0.014624 0.014624 -In 7.32203 7.32203 4.41989 -0.100604 -0.100604 -0.06676 -In 7.32203 4.41989 7.32203 -0.100604 -0.06676 -0.100604 -In 4.41989 7.32203 7.32203 -0.06676 -0.100604 -0.100604 -In 1.46287 1.46287 10.29351 9.0e-5 9.0e-5 -0.010278 -In 1.46287 10.29351 1.46287 9.0e-5 -0.010278 9.0e-5 -In 10.29351 1.46287 1.46287 -0.010278 9.0e-5 9.0e-5 -In 1.50323 7.31525 4.34891 -0.136067 -0.102406 0.130431 -In 1.50323 4.34891 7.31525 -0.136067 0.130431 -0.102406 -In 7.31525 1.50323 4.34891 -0.102406 -0.136067 0.130431 -In 4.34891 1.50323 7.31525 0.130431 -0.136067 -0.102406 -In 7.31525 4.34891 1.50323 -0.102406 0.130431 -0.136067 -In 4.34891 7.31525 1.50323 0.130431 -0.102406 -0.136067 -In 10.2349 4.38711 4.38711 0.137822 -0.044652 -0.044652 -In 4.38711 10.2349 4.38711 -0.044652 0.137822 -0.044652 -In 4.38711 4.38711 10.2349 -0.044652 -0.044652 0.137822 -In 1.45524 1.45524 4.39696 0.131079 0.131079 0.125084 -In 1.45524 4.39696 1.45524 0.131079 0.125084 0.131079 -In 4.39696 1.45524 1.45524 0.125084 0.131079 0.131079 -In 4.39328 4.39328 4.39328 -0.009971 -0.009971 -0.009971 -P 10.30211 10.30211 10.30211 0.018582 0.018582 0.018582 -P 11.60621 11.60621 8.9722 -0.03992 -0.03992 0.025552 -P 11.60621 8.9722 11.60621 -0.03992 0.025552 -0.03992 -P 8.9722 11.60621 11.60621 0.025552 -0.03992 -0.03992 -P 0.0348 8.7541 5.79074 -0.040137 -0.010381 0.01552 -P 0.0348 5.79074 8.7541 -0.040137 0.01552 -0.010381 -P 8.7541 0.0348 5.79074 -0.010381 -0.040137 0.01552 -P 8.7541 5.79074 0.0348 -0.010381 0.01552 -0.040137 -P 5.79074 0.0348 8.7541 0.01552 -0.040137 -0.010381 -P 5.79074 8.7541 0.0348 0.01552 -0.010381 -0.040137 -P 8.80947 5.85693 5.85693 -0.001878 -0.008776 -0.008776 -P 5.85693 8.80947 5.85693 -0.008776 -0.001878 -0.008776 -P 5.85693 5.85693 8.80947 -0.008776 -0.008776 -0.001878 -P 2.93849 8.78261 8.78261 -0.053479 -0.019501 -0.019501 -P 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0.13647 0.13647 0.13647 -8.13945 0.13647 0.13647 0.13647 -8.13945" pbc="T T T" -In 8.86385 8.86385 8.86385 0.015759 0.015759 0.015759 -In 10.33103 7.30075 7.30075 -0.022798 -0.01369 -0.01369 -In 7.30075 10.33103 7.30075 -0.01369 -0.022798 -0.01369 -In 7.30075 7.30075 10.33103 -0.01369 -0.01369 -0.022798 -In 1.4078 10.18408 7.34479 0.034698 0.012316 -0.011979 -In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 -In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 -In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 -In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 -In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 -In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 -In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 -In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 -In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 -In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 -In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 -In 1.45982 1.45982 10.29075 0.012565 0.012565 -0.001537 -In 1.45982 10.29075 1.45982 0.012565 -0.001537 0.012565 -In 10.29075 1.45982 1.45982 -0.001537 0.012565 0.012565 -In 1.49196 7.31155 4.35682 0.006875 -0.000195 0.002306 -In 1.49196 4.35682 7.31155 0.006875 0.002306 -0.000195 -In 7.31155 1.49196 4.35682 -0.000195 0.006875 0.002306 -In 4.35682 1.49196 7.31155 0.002306 0.006875 -0.000195 -In 7.31155 4.35682 1.49196 -0.000195 0.002306 0.006875 -In 4.35682 7.31155 1.49196 0.002306 -0.000195 0.006875 -In 10.2468 4.38307 4.38307 -0.018446 -0.02302 -0.02302 -In 4.38307 10.2468 4.38307 -0.02302 -0.018446 -0.02302 -In 4.38307 4.38307 10.2468 -0.02302 -0.02302 -0.018446 -In 1.46481 1.46481 4.40599 0.010468 0.010468 -0.000232 -In 1.46481 4.40599 1.46481 0.010468 -0.000232 0.010468 -In 4.40599 1.46481 1.46481 -0.000232 0.010468 0.010468 -In 4.39159 4.39159 4.39159 0.008522 0.008522 0.008522 -P 10.3101 10.3101 10.3101 -0.012361 -0.012361 -0.012361 -P 11.60455 11.60455 8.97253 0.014235 0.014235 -0.004089 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7.3121 4.35681 -0.003918 0.004703 0.009738 -In 1.49202 4.35681 7.3121 -0.003918 0.009738 0.004703 -In 7.3121 1.49202 4.35681 0.004703 -0.003918 0.009738 -In 4.35681 1.49202 7.3121 0.009738 -0.003918 0.004703 -In 7.3121 4.35681 1.49202 0.004703 0.009738 -0.003918 -In 4.35681 7.3121 1.49202 0.009738 0.004703 -0.003918 -In 10.2461 4.38145 4.38145 -0.012565 -0.019383 -0.019383 -In 4.38145 10.2461 4.38145 -0.019383 -0.012565 -0.019383 -In 4.38145 4.38145 10.2461 -0.019383 -0.019383 -0.012565 -In 1.4656 1.4656 4.40609 0.004502 0.004502 -0.001859 -In 1.4656 4.40609 1.4656 0.004502 -0.001859 0.004502 -In 4.40609 1.4656 1.4656 -0.001859 0.004502 0.004502 -In 4.39194 4.39194 4.39194 0.007764 0.007764 0.007764 -P 10.31053 10.31053 10.31053 -0.004445 -0.004445 -0.004445 -P 11.60563 11.60563 8.97202 0.007424 0.007424 -0.003749 -P 11.60563 8.97202 11.60563 0.007424 -0.003749 0.007424 -P 8.97202 11.60563 11.60563 -0.003749 0.007424 0.007424 -P 0.03415 8.7582 5.79219 -0.003514 0.001632 0.013867 -P 0.03415 5.79219 8.7582 -0.003514 0.013867 0.001632 -P 8.7582 0.03415 5.79219 0.001632 -0.003514 0.013867 -P 8.7582 5.79219 0.03415 0.001632 0.013867 -0.003514 -P 5.79219 0.03415 8.7582 0.013867 -0.003514 0.001632 -P 5.79219 8.7582 0.03415 0.013867 0.001632 -0.003514 -P 8.80776 5.84755 5.84755 -0.008039 -0.005129 -0.005129 -P 5.84755 8.80776 5.84755 -0.005129 -0.008039 -0.005129 -P 5.84755 5.84755 8.80776 -0.005129 -0.005129 -0.008039 -P 2.93581 8.78019 8.78019 -0.001113 0.002468 0.002468 -P 8.78019 2.93581 8.78019 0.002468 -0.001113 0.002468 -P 8.78019 8.78019 2.93581 0.002468 0.002468 -0.001113 -P 2.94601 0.00449 0.00449 -0.002819 0.001135 0.001135 -P 0.00449 2.94601 0.00449 0.001135 -0.002819 0.001135 -P 0.00449 0.00449 2.94601 0.001135 0.001135 -0.002819 -P 2.89103 11.69475 5.88859 -0.000298 0.013805 0.006235 -P 11.69475 2.89103 5.88859 0.013805 -0.000298 0.006235 -P 2.89103 5.88859 11.69475 -0.000298 0.006235 0.013805 -P 11.69475 5.88859 2.89103 0.013805 0.006235 -0.000298 -P 5.88859 2.89103 11.69475 0.006235 -0.000298 0.013805 -P 5.88859 11.69475 2.89103 0.006235 0.013805 -0.000298 -P 2.93053 5.85251 5.85251 -0.01659 -0.007713 -0.007713 -P 5.85251 2.93053 5.85251 -0.007713 -0.01659 -0.007713 -P 5.85251 5.85251 2.93053 -0.007713 -0.007713 -0.01659 -P 2.90336 2.90336 8.80025 -0.014796 -0.014796 -0.003292 -P 2.90336 8.80025 2.90336 -0.014796 -0.003292 -0.014796 -P 8.80025 2.90336 2.90336 -0.003292 -0.014796 -0.014796 -P 2.92688 2.92688 2.92688 0.003258 0.003258 0.003258 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96188478 stress="-8.12562 0.21698 0.21698 0.21698 -8.12562 0.21698 0.21698 0.21698 -8.12562" pbc="T T T" -In 8.86786 8.86786 8.86786 -0.018994 -0.018994 -0.018994 -In 10.32498 7.29661 7.29661 -0.002533 0.005041 0.005041 -In 7.29661 10.32498 7.29661 0.005041 -0.002533 0.005041 -In 7.29661 7.29661 10.32498 0.005041 0.005041 -0.002533 -In 1.4157 10.18874 7.34215 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7.3135 0.0283 -0.031088 0.01633 -In 7.3135 4.35677 1.49216 0.01633 0.0283 -0.031088 -In 4.35677 7.3135 1.49216 0.0283 0.01633 -0.031088 -In 10.24436 4.37737 4.37737 0.0032 -0.008291 -0.008291 -In 4.37737 10.24436 4.37737 -0.008291 0.0032 -0.008291 -In 4.37737 4.37737 10.24436 -0.008291 -0.008291 0.0032 -In 1.46757 1.46757 4.40632 -0.012055 -0.012055 -0.005715 -In 1.46757 4.40632 1.46757 -0.012055 -0.005715 -0.012055 -In 4.40632 1.46757 1.46757 -0.005715 -0.012055 -0.012055 -In 4.39283 4.39283 4.39283 0.005349 0.005349 0.005349 -P 10.31159 10.31159 10.31159 0.015436 0.015436 0.015436 -P 11.60833 11.60833 8.97076 -0.009422 -0.009422 -0.003265 -P 11.60833 8.97076 11.60833 -0.009422 -0.003265 -0.009422 -P 8.97076 11.60833 11.60833 -0.003265 -0.009422 -0.009422 -P 0.03437 8.76166 5.7949 -0.001847 -0.025 7.7e-5 -P 0.03437 5.7949 8.76166 -0.001847 7.7e-5 -0.025 -P 8.76166 0.03437 5.7949 -0.025 -0.001847 7.7e-5 -P 8.76166 5.7949 0.03437 -0.025 7.7e-5 -0.001847 -P 5.7949 0.03437 8.76166 7.7e-5 -0.001847 -0.025 -P 5.7949 8.76166 0.03437 7.7e-5 -0.025 -0.001847 -P 8.80606 5.84275 5.84275 -0.007646 0.009694 0.009694 -P 5.84275 8.80606 5.84275 0.009694 -0.007646 0.009694 -P 5.84275 5.84275 8.80606 0.009694 0.009694 -0.007646 -P 2.93485 8.78078 8.78078 0.020613 -0.010156 -0.010156 -P 8.78078 2.93485 8.78078 -0.010156 0.020613 -0.010156 -P 8.78078 8.78078 2.93485 -0.010156 -0.010156 0.020613 -P 2.94701 0.00485 0.00485 -0.01003 0.010355 0.010355 -P 0.00485 2.94701 0.00485 0.010355 -0.01003 0.010355 -P 0.00485 0.00485 2.94701 0.010355 0.010355 -0.01003 -P 2.89329 11.69607 5.88734 0.002363 0.01549 0.001471 -P 11.69607 2.89329 5.88734 0.01549 0.002363 0.001471 -P 2.89329 5.88734 11.69607 0.002363 0.001471 0.01549 -P 11.69607 5.88734 2.89329 0.01549 0.001471 0.002363 -P 5.88734 2.89329 11.69607 0.001471 0.002363 0.01549 -P 5.88734 11.69607 2.89329 0.001471 0.01549 0.002363 -P 2.92575 5.85126 5.85126 0.019423 -0.002548 -0.002548 -P 5.85126 2.92575 5.85126 -0.002548 0.019423 -0.002548 -P 5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 -P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 -P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 -P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 -P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" -In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 -In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 -In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 -In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 -In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 -In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 -In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 -In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 -In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 -In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 -In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 -In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 -In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 -In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 -In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 -In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 -In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 -In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 -In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 -In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 -In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 -In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 -In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 -In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 -In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 -In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 -In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 -In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 -In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 -In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 -In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 -In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 -P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 -P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 -P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 -P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 -P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 -P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 -P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 -P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 -P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 -P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 -P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 -P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 -P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 -P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 -P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 -P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 -P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 -P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 -P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 -P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 -P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 -P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 -P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 -P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 -P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 -P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 -P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 -P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 -P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 -P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 -P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 -P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" -In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 -In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 -In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 -In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 -In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 -In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 -In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 -In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 -In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 -In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 -In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 -In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 -In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 -In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 -In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 -In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 -In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 -In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 -In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 -In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 -In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 -In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 -In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 -In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 -In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 -In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 -In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 -In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 -In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 -In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 -In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 -In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 -P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 -P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 -P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 -P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 -P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 -P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 -P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 -P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 -P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 -P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 -P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 -P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 -P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 -P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 -P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 -P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 -P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 -P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 -P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 -P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 -P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 -P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 -P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 -P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 -P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 -P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 -P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 -P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 -P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 -P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 -P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 -P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz deleted file mode 100644 index fa366176c1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz +++ /dev/null @@ -1,9648 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" -In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 -In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 -In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 -In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 -In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 -In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 -In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 -In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 -In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 -In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 -In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 -In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 -In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 -In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 -In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 -In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 -In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 -In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 -In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 -In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 -In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 -In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 -In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 -In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 -In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 -In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 -In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 -In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 -In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 -In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 -In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 -In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 -In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 -P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 -P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 -P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 -P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 -P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 -P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 -P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 -P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 -P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 -P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 -P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 -P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 -P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 -P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 -P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 -P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 -P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 -P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 -P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 -P 1.56632 7.28717 4.27948 -0.220242 -0.210599 0.66809 -P 1.4414 4.41236 7.32774 0.085504 -0.055926 0.046347 -P 7.28717 1.56632 4.27948 -0.210599 -0.220242 0.66809 -P 4.41236 1.4414 7.32774 -0.055926 0.085504 0.046347 -P 7.28717 4.28744 1.57428 -0.399715 0.437481 -0.500975 -P 4.28744 7.28717 1.57428 0.437481 -0.399715 -0.500975 -P 10.27411 4.28744 4.27948 0.575424 0.529532 0.973906 -P 4.28744 10.27411 4.27948 0.529532 0.575424 0.973906 -P 4.41236 4.41236 10.23353 -0.075757 -0.075757 -0.073467 -P 1.46631 1.46631 4.38832 0.157348 0.157348 0.183222 -P 1.46631 4.38745 1.46544 0.018876 0.007791 -0.08857 -P 4.38745 1.46631 1.46544 0.007791 0.018876 -0.08857 -P 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7.32874 0.002794 -0.004655 -0.000138 -P 10.26925 7.29313 1.51909 -0.003315 0.004105 0.011307 -P 7.32766 1.45219 10.24168 -0.002246 -0.005535 0.002363 -P 7.29313 10.26925 1.51909 0.004105 -0.003315 0.011307 -P 10.26887 10.26887 4.3449 -0.002482 -0.002482 -0.009095 -P 10.23534 4.40253 10.2415 0.001699 0.006741 0.001808 -P 4.40253 10.23534 10.2415 0.006741 0.001699 0.001808 -P 7.29389 7.29389 4.34509 0.003505 0.003505 -0.008993 -P 7.32637 4.40286 7.32824 -0.00276 0.00572 0.000995 -P 4.40286 7.32637 7.32824 0.00572 -0.00276 0.000995 -P 1.44849 1.44849 10.21584 0.002292 0.002292 -0.000695 -P 1.54803 10.28529 1.51135 -0.005581 0.005131 -0.004272 -P 10.28529 1.54803 1.51135 0.005131 -0.005581 -0.004272 -P 1.54921 7.27646 4.35476 -0.0026 -0.000465 0.001499 -P 1.45007 4.40357 7.35841 0.003342 -2.0e-5 -0.001281 -P 7.27646 1.54921 4.35476 -0.000465 -0.0026 0.001499 -P 4.40357 1.45007 7.35841 -2.0e-5 0.003342 -0.001281 -P 7.276 4.30938 1.50776 0.002071 0.000756 0.001221 -P 4.30938 7.276 1.50776 0.000756 0.002071 0.001221 -P 10.28809 4.31112 4.35578 -0.002209 -0.001653 0.002225 -P 4.31112 10.28809 4.35578 -0.001653 -0.002209 0.002225 -P 4.4045 4.4045 10.2142 -0.002671 -0.002671 -0.001694 -P 1.47531 1.47531 4.41275 0.003242 0.003242 -0.010742 -P 1.47345 4.38149 1.44782 0.004228 -0.003711 0.011348 -P 4.38149 1.47345 1.44782 -0.003711 0.004228 0.011348 -P 4.38075 4.38075 4.41221 -0.003992 -0.003992 -0.008975 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41623349 stress="4.54701 0.0374 -0.0025 0.0374 4.54701 -0.0025 -0.0025 -0.0025 14.08425" pbc="T T T" -In 8.78193 8.78193 10.06754 0.013311 0.013311 -0.010349 -In 8.78519 8.78519 7.50251 0.002505 0.002505 0.011142 -In 11.66065 11.66065 8.79257 0.002303 0.002303 0.006568 -In 0.14103 8.73174 0.16854 -0.001916 0.000834 -0.003323 -In 8.73174 0.14103 0.16854 0.000834 -0.001916 -0.003323 -In 0.14137 8.83023 5.69666 -0.001045 0.002721 -0.006623 -In 11.66244 5.90002 8.7807 0.000957 0.002298 -0.016126 -In 8.83023 0.14137 5.69666 0.002721 -0.001045 -0.006623 -In 8.83047 5.71582 0.16581 -0.001358 -0.002804 0.000696 -In 5.90002 11.66244 8.7807 0.002298 0.000957 -0.016126 -In 5.71582 8.83047 0.16581 -0.002804 -0.001358 0.000696 -In 8.73322 5.71699 5.69877 -0.002626 -0.003913 -0.006782 -In 5.71699 8.73322 5.69877 -0.003913 -0.002626 -0.006782 -In 5.89966 5.89966 8.7914 0.002452 0.002452 0.006751 -In 2.92723 8.78183 8.78413 0.002525 -0.004843 -0.00094 -In 8.78183 2.92723 8.78413 -0.004843 0.002525 -0.00094 -In 8.78117 8.78117 2.93182 0.001748 0.001748 -7.2e-5 -In 2.93768 0.02186 11.67653 -0.001033 0.001203 0.000467 -In 0.02186 2.93768 11.67653 0.001203 -0.001033 0.000467 -In 0.0341 0.0341 2.9094 -0.001438 -0.001438 -0.004483 -In 2.91738 0.02365 5.89438 0.000213 0.001746 0.000104 -In 0.02365 2.91738 5.89438 0.001746 0.000213 0.000104 -In 2.91748 5.83232 11.67587 -0.00069 0.000733 -0.002895 -In 0.03566 5.82217 2.9546 -0.002811 0.001348 0.009116 -In 5.83232 2.91748 11.67587 0.000733 -0.00069 -0.002895 -In 5.82217 0.03566 2.9546 0.001348 -0.002811 0.009116 -In 2.93775 5.82973 5.89515 0.00221 0.002026 -7.9e-5 -In 5.82973 2.93775 5.89515 0.002026 0.00221 -7.9e-5 -In 5.82194 5.82194 2.90792 -0.000735 -0.000735 0.002739 -In 2.92589 2.92589 8.78811 0.004343 0.004343 -0.00495 -In 2.93051 8.7823 2.93283 0.001846 -0.008344 0.00019 -In 8.7823 2.93051 2.93283 -0.008344 0.001846 0.00019 -In 2.92796 2.92796 2.92846 -0.000549 -0.000549 0.012316 -P 10.46649 10.46649 10.69817 -0.009036 -0.009036 0.005598 -P 10.46718 7.09804 6.87641 -0.002744 -0.003449 0.001339 -P 7.09804 10.46718 6.87641 -0.003449 -0.002744 0.001339 -P 7.09824 7.09824 10.6932 -0.005785 -0.005785 0.006228 -P 1.45185 10.2366 7.32869 -0.007239 0.005451 -7.3e-5 -P 1.45223 7.32754 10.24149 -0.005183 -0.003549 0.005827 -P 10.2366 1.45185 7.32869 0.005451 -0.007239 -7.3e-5 -P 10.26932 7.29276 1.52 -0.001982 0.005693 0.01111 -P 7.32754 1.45223 10.24149 -0.003549 -0.005183 0.005827 -P 7.29276 10.26932 1.52 0.005693 -0.001982 0.01111 -P 10.26919 10.26919 4.34396 -0.002077 -0.002077 -0.008188 -P 10.23536 4.40268 10.2412 0.002316 0.006616 0.005885 -P 4.40268 10.23536 10.2412 0.006616 0.002316 0.005885 -P 7.29353 7.29353 4.34405 0.002696 0.002696 -0.008865 -P 7.32643 4.40295 7.32808 -0.003726 0.005929 0.00379 -P 4.40295 7.32643 7.32808 0.005929 -0.003726 0.00379 -P 1.44873 1.44873 10.21557 0.002043 0.002043 0.001934 -P 1.54773 10.28516 1.51056 -0.004164 0.007586 -0.006965 -P 10.28516 1.54773 1.51056 0.007586 -0.004164 -0.006965 -P 1.54922 7.27677 4.35543 -0.006039 -0.000802 -0.001437 -P 1.45016 4.40375 7.35812 0.002857 -1.2e-5 -0.000902 -P 7.27677 1.54922 4.35543 -0.000802 -0.006039 -0.001437 -P 4.40375 1.45016 7.35812 -1.2e-5 0.002857 -0.000902 -P 7.27636 4.30938 1.50769 0.006049 -0.003026 0.000449 -P 4.30938 7.27636 1.50769 -0.003026 0.006049 0.000449 -P 10.28716 4.31051 4.35592 0.001536 0.003317 0.003354 -P 4.31051 10.28716 4.35592 0.003317 0.001536 0.003354 -P 4.40466 4.40466 10.21431 -0.004419 -0.004419 0.00044 -P 1.47515 1.47515 4.41251 0.002703 0.002703 -0.009912 -P 1.47385 4.38145 1.4491 0.001009 -0.002591 0.005186 -P 4.38145 1.47385 1.4491 -0.002591 0.001009 0.005186 -P 4.38089 4.38089 4.41183 -0.003193 -0.003193 -0.00964 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651845 stress="4.52893 -0.00999 0.01837 -0.00999 4.52893 0.01837 0.01837 0.01837 14.12024" pbc="T T T" -In 8.78307 8.78307 10.06681 -0.009044 -0.009044 0.007805 -In 8.78578 8.78578 7.50341 0.001462 0.001462 -0.006402 -In 11.66085 11.66085 8.79331 0.000311 0.000311 0.010286 -In 0.14023 8.73079 0.16837 -0.000546 0.000511 0.002661 -In 8.73079 0.14023 0.16837 0.000511 -0.000546 0.002661 -In 0.14034 8.83115 5.69602 0.000708 0.000623 -0.000988 -In 11.66228 5.90045 8.77908 0.001939 -0.000861 -0.006849 -In 8.83115 0.14034 5.69602 0.000623 0.000708 -0.000988 -In 8.83118 5.71599 0.16627 -0.000455 0.002221 0.002355 -In 5.90045 11.66228 8.77908 -0.000861 0.001939 -0.006849 -In 5.71599 8.83118 0.16627 0.002221 -0.000455 0.002355 -In 8.73209 5.71724 5.69769 -0.00213 -0.002645 -0.001699 -In 5.71724 8.73209 5.69769 -0.002645 -0.00213 -0.001699 -In 5.89995 5.89995 8.79245 0.000858 0.000858 0.006873 -In 2.92742 8.78148 8.78418 0.000462 -0.00094 0.001177 -In 8.78148 2.92742 8.78418 -0.00094 0.000462 0.001177 -In 8.78133 8.78133 2.93215 0.000845 0.000845 -0.001811 -In 2.93838 0.02273 11.67661 0.001224 0.001075 0.000271 -In 0.02273 2.93838 11.67661 0.001075 0.001224 0.000271 -In 0.03432 0.03432 2.90773 -0.00112 -0.00112 -0.002023 -In 2.91741 0.02389 5.89402 -0.002373 0.001662 0.001813 -In 0.02389 2.91741 5.89402 0.001662 -0.002373 0.001813 -In 2.91733 5.83208 11.67618 -0.002054 0.000141 0.0015 -In 0.03531 5.82193 2.95656 -0.001751 -0.001059 0.002112 -In 5.83208 2.91733 11.67618 0.000141 -0.002054 0.0015 -In 5.82193 0.03531 2.95656 -0.001059 -0.001751 0.002112 -In 2.93852 5.82981 5.89461 0.001233 0.002885 0.001885 -In 5.82981 2.93852 5.89461 0.002885 0.001233 0.001885 -In 5.82144 5.82144 2.90672 0.001363 0.001363 -0.001464 -In 2.92662 2.92662 8.7875 -0.000931 -0.000931 -0.003247 -In 2.92946 8.78195 2.93263 -0.002544 0.002416 -0.002341 -In 8.78195 2.92946 2.93263 0.002416 -0.002544 -0.002341 -In 2.92787 2.92787 2.9305 -0.000958 -0.000958 -0.001995 -P 10.46593 10.46593 10.69934 0.002824 0.002824 0.001114 -P 10.46678 7.09762 6.87578 -0.007428 0.003011 -0.005235 -P 7.09762 10.46678 6.87578 0.003011 -0.007428 -0.005235 -P 7.0978 7.0978 10.6945 0.009494 0.009494 0.001085 -P 1.45126 10.23707 7.32863 -0.002646 0.000974 0.001005 -P 1.45171 7.32701 10.24192 -0.002507 -0.003059 -0.001418 -P 10.23707 1.45126 7.32863 0.000974 -0.002646 0.001005 -P 10.26918 7.29297 1.52225 0.00228 -0.000659 0.000603 -P 7.32701 1.45171 10.24192 -0.003059 -0.002507 -0.001418 -P 7.29297 10.26918 1.52225 -0.000659 0.00228 0.000603 -P 10.26933 10.26933 4.34199 0.001756 0.001756 -0.001514 -P 10.23564 4.40358 10.24151 0.004398 0.001736 -0.000881 -P 4.40358 10.23564 10.24151 0.001736 0.004398 -0.000881 -P 7.29343 7.29343 4.34191 -0.000952 -0.000952 -0.000822 -P 7.32609 4.40371 7.32832 -0.002983 0.003399 0.00209 -P 4.40371 7.32609 7.32832 0.003399 -0.002983 0.00209 -P 1.44923 1.44923 10.21548 0.004369 0.004369 0.000362 -P 1.54693 10.28585 1.50889 0.005552 -0.003858 -0.000761 -P 10.28585 1.54693 1.50889 -0.003858 0.005552 -0.000761 -P 1.54858 7.27703 4.35604 -0.002275 -0.00035 0.000877 -P 1.45058 4.40395 7.3577 0.002983 -0.000571 -0.004037 -P 7.27703 1.54858 4.35604 -0.00035 -0.002275 0.000877 -P 4.40395 1.45058 7.3577 -0.000571 0.002983 -0.004037 -P 7.27743 4.30904 1.50765 -0.002093 -0.002564 -0.002642 -P 4.30904 7.27743 1.50765 -0.002564 -0.002093 -0.002642 -P 10.28628 4.3102 4.35646 0.001268 -0.002065 0.000618 -P 4.3102 10.28628 4.35646 -0.002065 0.001268 0.000618 -P 4.40436 4.40436 10.21448 -0.000719 -0.000719 0.002818 -P 1.47527 1.47527 4.41114 -0.004738 -0.004738 0.003624 -P 1.47442 4.38111 1.45111 -0.003333 0.003058 -0.001542 -P 4.38111 1.47442 1.45111 0.003058 -0.003333 -0.001542 -P 4.38069 4.38069 4.41034 0.003171 0.003171 0.004167 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651996 stress="4.53186 -0.0117 0.0191 -0.0117 4.53186 0.0191 0.0191 0.0191 14.12533" pbc="T T T" -In 8.78317 8.78317 10.06675 -0.010677 -0.010677 0.00917 -In 8.78583 8.78583 7.50348 0.001552 0.001552 -0.007697 -In 11.66087 11.66087 8.79337 0.000167 0.000167 0.010571 -In 0.14016 8.73072 0.16835 -0.000535 0.000399 0.0031 -In 8.73072 0.14016 0.16835 0.000399 -0.000535 0.0031 -In 0.14026 8.83122 5.69597 0.000736 0.000547 -0.000568 -In 11.66227 5.90049 8.77895 0.001982 -0.001049 -0.006234 -In 8.83122 0.14026 5.69597 0.000547 0.000736 -0.000568 -In 8.83124 5.716 0.16631 -0.000278 0.002609 0.002538 -In 5.90049 11.66227 8.77895 -0.001049 0.001982 -0.006234 -In 5.716 8.83124 0.16631 0.002609 -0.000278 0.002538 -In 8.732 5.71726 5.69761 -0.002186 -0.002541 -0.001393 -In 5.71726 8.732 5.69761 -0.002541 -0.002186 -0.001393 -In 5.89997 5.89997 8.79254 0.000758 0.000758 0.007011 -In 2.92744 8.78145 8.78418 0.000263 -0.000596 0.001362 -In 8.78145 2.92744 8.78418 -0.000596 0.000263 0.001362 -In 8.78135 8.78135 2.93218 0.000794 0.000794 -0.001923 -In 2.93843 0.0228 11.67661 0.001473 0.001181 0.000254 -In 0.0228 2.93843 11.67661 0.001181 0.001473 0.000254 -In 0.03434 0.03434 2.9076 -0.001063 -0.001063 -0.00209 -In 2.91741 0.02391 5.89399 -0.002557 0.001691 0.001932 -In 0.02391 2.91741 5.89399 0.001691 -0.002557 0.001932 -In 2.91732 5.83206 11.6762 -0.002177 6.8e-5 0.00188 -In 0.03529 5.82191 2.95672 -0.001683 -0.001271 0.001745 -In 5.83206 2.91732 11.6762 6.8e-5 -0.002177 0.00188 -In 5.82191 0.03529 2.95672 -0.001271 -0.001683 0.001745 -In 2.93858 5.82982 5.89456 0.001225 0.002932 0.002008 -In 5.82982 2.93858 5.89456 0.002932 0.001225 0.002008 -In 5.8214 5.8214 2.90662 0.001469 0.001469 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5.8316 11.67701 -0.002974 0.002141 -0.004059 -In 0.03438 5.8209 2.95946 3.5e-5 0.000151 0.004688 -In 5.8316 2.91598 11.67701 0.002141 -0.002974 -0.004059 -In 5.8209 0.03438 2.95946 0.000151 3.5e-5 0.004688 -In 2.94015 5.8312 5.89442 0.002604 0.00246 0.000876 -In 5.8312 2.94015 5.89442 0.00246 0.002604 0.000876 -In 5.82119 5.82119 2.90381 -0.000878 -0.000878 0.000781 -In 2.92737 2.92737 8.78575 0.00367 0.00367 0.000181 -In 2.92732 8.78238 2.9321 0.004121 -0.005994 -0.000896 -In 8.78238 2.92732 2.9321 -0.005994 0.004121 -0.000896 -In 2.92743 2.92743 2.93167 0.000999 0.000999 0.004091 -P 10.4654 10.4654 10.70133 0.002703 0.002703 0.004978 -P 10.46399 7.09829 6.87228 0.001562 -0.003871 0.000448 -P 7.09829 10.46399 6.87228 -0.003871 0.001562 0.000448 -P 7.09949 7.09949 10.69701 0.004742 0.004742 0.003988 -P 1.45011 10.23752 7.32966 -0.000417 -0.000888 0.00599 -P 1.45038 7.32567 10.24124 0.000406 0.002264 -0.002397 -P 10.23752 1.45011 7.32966 -0.000888 -0.000417 0.00599 -P 10.27007 7.29239 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0.13947 5.69586 0.000147 0.002811 0.000158 -In 8.8334 5.71597 0.16805 -0.000802 -0.002757 -0.002132 -In 5.90064 11.66223 8.77294 0.001564 -0.001432 -0.000849 -In 5.71597 8.8334 0.16805 -0.002757 -0.000802 -0.002132 -In 8.72876 5.7156 5.69534 3.9e-5 -0.00133 0.001471 -In 5.7156 8.72876 5.69534 -0.00133 3.9e-5 0.001471 -In 5.90059 5.90059 8.79862 0.000269 0.000269 0.000492 -In 2.92774 8.78155 8.78531 5.5e-5 -0.000446 0.00171 -In 8.78155 2.92774 8.78531 -0.000446 5.5e-5 0.00171 -In 8.78171 8.78171 2.93201 0.000327 0.000327 -0.000571 -In 2.94116 0.02424 11.67606 5.2e-5 -0.002505 -0.001512 -In 0.02424 2.94116 11.67606 -0.002505 5.2e-5 -0.001512 -In 0.03437 0.03437 2.9025 3.2e-5 3.2e-5 0.001119 -In 2.91521 0.02381 5.89518 -0.00311 -0.000546 -0.000125 -In 0.02381 2.91521 5.89518 -0.000546 -0.00311 -0.000125 -In 2.91504 5.83167 11.67672 -0.001495 0.002715 -0.00144 -In 0.03413 5.82051 2.96066 0.00011 0.000955 0.001726 -In 5.83167 2.91504 11.67672 0.002715 -0.001495 -0.00144 -In 5.82051 0.03413 2.96066 0.000955 0.00011 0.001726 -In 2.94099 5.83206 5.8945 0.001352 -0.000705 0.000658 -In 5.83206 2.94099 5.8945 -0.000705 0.001352 0.000658 -In 5.82105 5.82105 2.90286 -0.000882 -0.000882 0.000349 -In 2.92802 2.92802 8.78528 -0.000586 -0.000586 0.000459 -In 2.92728 8.78182 2.93202 5.5e-5 0.001967 -0.001688 -In 8.78182 2.92728 2.93202 0.001967 5.5e-5 -0.001688 -In 2.92741 2.92741 2.93207 0.000459 0.000459 0.002161 -P 10.46531 10.46531 10.7025 0.003726 0.003726 0.002582 -P 10.46332 7.09817 6.87094 0.001599 -0.002635 -0.000169 -P 7.09817 10.46332 6.87094 -0.002635 0.001599 -0.000169 -P 7.10034 7.10034 10.69834 3.2e-5 3.2e-5 0.002017 -P 1.44987 10.23739 7.33097 -0.002139 4.4e-5 0.002523 -P 1.45008 7.32565 10.24049 -0.001408 -0.001263 -0.003907 -P 10.23739 1.44987 7.33097 4.4e-5 -0.002139 0.002523 -P 10.2705 7.29208 1.5249 -0.000368 0.000513 0.000838 -P 7.32565 1.45008 10.24049 -0.001263 -0.001408 -0.003907 -P 7.29208 10.2705 1.5249 0.000513 -0.000368 0.000838 -P 10.27078 10.27078 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8.8337 0.1681 -0.001465 -0.001183 -0.00121 -In 8.72842 5.71525 5.69512 -0.000344 -0.000622 0.00207 -In 5.71525 8.72842 5.69512 -0.000622 -0.000344 0.00207 -In 5.90061 5.90061 8.79932 0.000674 0.000674 0.001623 -In 2.92779 8.78164 8.78548 -0.000228 -0.000781 0.00246 -In 8.78164 2.92779 8.78548 -0.000781 -0.000228 0.00246 -In 8.78171 8.78171 2.932 0.000729 0.000729 -0.00098 -In 2.94157 0.02424 11.67586 -0.00054 -0.002218 -0.001076 -In 0.02424 2.94157 11.67586 -0.002218 -0.00054 -0.001076 -In 0.03437 0.03437 2.90183 0.000118 0.000118 0.001946 -In 2.91479 0.02359 5.89546 -0.003269 0.000865 -0.00101 -In 0.02359 2.91479 5.89546 0.000865 -0.003269 -0.00101 -In 2.91465 5.8317 11.6766 -0.001376 0.00297 -0.000453 -In 0.03402 5.82034 2.96116 3.9e-5 0.001113 0.00089 -In 5.8317 2.91465 11.6766 0.00297 -0.001376 -0.000453 -In 5.82034 0.03402 2.96116 0.001113 3.9e-5 0.00089 -In 2.94134 5.83242 5.89454 0.00115 -0.001724 0.000567 -In 5.83242 2.94134 5.89454 -0.001724 0.00115 0.000567 -In 5.82099 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0.055287 -In 2.93801 5.83245 5.88582 -0.007196 -0.012728 0.026731 -In 5.83245 2.93801 5.88582 -0.012728 -0.007196 0.026731 -In 5.82734 5.82734 2.93293 -0.009209 -0.009209 -0.039152 -In 2.92564 2.92564 8.7833 -0.015137 -0.015137 0.042669 -In 2.9462 8.77767 2.93907 -0.038251 0.000351 -0.019254 -In 8.77767 2.9462 2.93907 0.000351 -0.038251 -0.019254 -In 2.92938 2.92938 2.92306 0.001351 0.001351 0.000247 -P 10.46529 10.46529 10.70497 -0.008738 -0.008738 -0.049514 -P 10.46705 7.09869 6.86679 -0.009125 0.003912 0.052455 -P 7.09869 10.46705 6.86679 0.003912 -0.009125 0.052455 -P 7.09652 7.09652 10.70062 0.009089 0.009089 -0.053795 -P 1.44991 10.2325 7.31817 -0.000332 0.017409 0.055624 -P 1.44965 7.33109 10.24888 -0.007669 -0.011489 -0.045418 -P 10.2325 1.44991 7.31817 0.017409 -0.000332 0.055624 -P 10.26405 7.29893 1.51658 0.009954 -0.002184 -0.010147 -P 7.33109 1.44965 10.24888 -0.011489 -0.007669 -0.045418 -P 7.29893 10.26405 1.51658 -0.002184 0.009954 -0.010147 -P 10.26216 10.26216 4.35239 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92019474 stress="5.29803 -0.62957 0.00048 -0.62957 5.29803 0.00048 0.00048 0.00048 4.40767" pbc="T T T" -In 8.78318 8.78318 9.02785 0.001086 0.001086 0.009052 -In 10.411 10.411 10.34736 -0.00058 -0.00058 -0.012435 -In 10.53769 7.02636 7.1207 0.002343 -0.00161 0.000647 -In 7.02636 10.53769 7.1207 -0.00161 0.002343 0.000647 -In 7.1554 7.1554 10.34694 -0.003652 -0.003652 -0.009958 -In 1.49371 10.23414 7.31951 -0.002274 0.003067 -0.001462 -In 1.49406 7.34995 10.30494 -0.003268 -0.004447 0.010035 -In 10.23414 1.49371 7.31951 0.003067 -0.002274 -0.001462 -In 10.24031 7.32421 1.47417 -0.003736 0.003507 -0.001322 -In 7.34995 1.49406 10.30494 -0.004447 -0.003268 0.010035 -In 7.32421 10.24031 1.47417 0.003507 -0.003736 -0.001322 -In 10.18573 10.18573 4.50814 -0.000337 -0.000337 0.007984 -In 10.21408 4.36351 10.30467 0.005724 0.002305 0.009169 -In 4.36351 10.21408 10.30467 0.002305 0.005724 0.009169 -In 7.37791 7.37791 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076701 stress="5.27924 -0.61086 0.00053 -0.61086 5.27924 0.00053 0.00053 0.00053 4.37267" pbc="T T T" -In 8.78236 8.78236 9.02799 0.001974 0.001974 -0.005659 -In 10.4112 10.4112 10.34343 0.002618 0.002618 -6.3e-5 -In 10.53788 7.02621 7.11893 -0.002697 0.003766 -0.005618 -In 7.02621 10.53788 7.11893 0.003766 -0.002697 -0.005618 -In 7.15368 7.15368 10.34298 -0.005105 -0.005105 0.000607 -In 1.49411 10.23289 7.31961 0.004063 -0.002703 0.000529 -In 1.49382 7.34858 10.30912 -0.003313 0.001255 -0.001781 -In 10.23289 1.49411 7.31961 -0.002703 0.004063 0.000529 -In 10.23687 7.32727 1.4739 0.000217 -0.000356 -0.001242 -In 7.34858 1.49382 10.30912 0.001255 -0.003313 -0.001781 -In 7.32727 10.23687 1.4739 -0.000356 0.000217 -0.001242 -In 10.18582 10.18582 4.51237 -0.001349 -0.001349 0.003321 -In 10.21574 4.36301 10.30918 -0.001189 0.004083 -0.002505 -In 4.36301 10.21574 10.30918 0.004083 -0.001189 -0.002505 -In 7.37807 7.37807 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5.84941 2.93474 5.86164 0.006089 -0.027526 -0.007406 -In 5.84744 5.84744 2.91742 0.002262 0.002262 -0.021394 -In 2.9341 2.9341 8.74356 -0.006404 -0.006404 0.022434 -In 2.93039 8.78276 2.90708 -0.007576 0.002327 -0.038338 -In 8.78276 2.93039 2.90708 0.002327 -0.007576 -0.038338 -In 2.92895 2.92895 2.93755 -0.003663 -0.003663 0.010045 -P 10.35415 10.35415 10.38189 -0.020259 -0.020259 -0.004108 -P 10.32496 7.23939 7.20746 -0.007349 -0.001097 0.004793 -P 7.23939 10.32496 7.20746 -0.001097 -0.007349 0.004793 -P 7.21507 7.21507 10.38399 0.009095 0.009095 -0.047867 -P 1.45865 10.27849 7.34657 0.011006 0.002428 -0.000983 -P 1.46513 7.33035 10.245 0.020987 -0.01836 0.003569 -P 10.27849 1.45865 7.34657 0.002428 0.011006 -0.000983 -P 10.25179 7.31162 1.46545 0.009863 0.000921 0.016041 -P 7.33035 1.46513 10.245 -0.01836 0.020987 0.003569 -P 7.31162 10.25179 1.46545 0.000921 0.009863 0.016041 -P 10.2497 10.2497 4.36428 -0.007441 -0.007441 -0.000133 -P 10.23798 4.38859 10.24896 0.006101 5.1e-5 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0.001391 -In 5.77519 8.77125 5.78122 0.007827 -0.004202 0.001391 -In 5.73191 5.73191 8.8981 -0.004211 -0.004211 0.007449 -In 2.92815 8.78516 8.76672 -0.001788 -0.004915 -0.001796 -In 8.78516 2.92815 8.76672 -0.004915 -0.001788 -0.001796 -In 8.78167 8.78167 2.90554 -0.001799 -0.001799 -0.008822 -In 2.95799 11.69907 0.02675 0.001446 0.001069 0.001666 -In 11.69907 2.95799 0.02675 0.001069 0.001446 0.001666 -In 0.00777 0.00777 2.91614 0.000474 0.000474 -0.016814 -In 2.92375 0.00791 5.86218 0.01001 -0.002533 0.004931 -In 0.00791 2.92375 5.86218 -0.002533 0.01001 0.004931 -In 2.89825 5.87058 0.02477 0.000286 -0.004121 0.005315 -In 0.00126 5.85622 2.9258 -0.001525 0.004333 0.015323 -In 5.87058 2.89825 0.02477 -0.004121 0.000286 0.005315 -In 5.85622 0.00126 2.9258 0.004333 -0.001525 0.015323 -In 2.93287 5.85027 5.86124 -0.013749 0.004694 0.002759 -In 5.85027 2.93287 5.86124 0.004694 -0.013749 0.002759 -In 5.84758 5.84758 2.91608 0.003978 0.003978 -0.016708 -In 2.93258 2.93258 8.74567 0.002901 0.002901 0.006186 -In 2.92943 8.78367 2.90386 0.000887 -0.001412 -0.012172 -In 8.78367 2.92943 2.90386 -0.001412 0.000887 -0.012172 -In 2.92885 2.92885 2.93936 -0.000777 -0.000777 0.005307 -P 10.35221 10.35221 10.38097 -0.014346 -0.014346 0.009891 -P 10.32384 7.24026 7.20934 -0.000836 -0.003466 0.000678 -P 7.24026 10.32384 7.20934 -0.003466 -0.000836 0.000678 -P 7.21721 7.21721 10.38032 0.006359 0.006359 0.005741 -P 1.45923 10.27856 7.34704 0.007267 -0.000777 -0.006128 -P 1.46571 7.32989 10.24477 0.011375 -0.011238 0.009318 -P 10.27856 1.45923 7.34704 -0.000777 0.007267 -0.006128 -P 10.25243 7.31204 1.46567 0.005501 -0.001428 0.010708 -P 7.32989 1.46571 10.24477 -0.011238 0.011375 0.009318 -P 7.31204 10.25243 1.46567 -0.001428 0.005501 0.010708 -P 10.24914 10.24914 4.36386 0.000482 0.000482 -0.006659 -P 10.23798 4.38883 10.24799 0.004914 -0.002651 -0.002072 -P 4.38883 10.23798 10.24799 -0.002651 0.004914 -0.002072 -P 7.31365 7.31365 4.36341 0.004493 0.004493 -0.003404 -P 7.28899 4.39414 7.34588 -0.00103 0.003115 0.002385 -P 4.39414 7.28899 7.34588 0.003115 -0.00103 0.002385 -P 1.55735 1.55735 10.32851 -0.002628 -0.002628 0.004308 -P 1.47885 10.25182 1.47248 -0.002844 0.004014 -0.006849 -P 10.25182 1.47885 1.47248 0.004014 -0.002844 -0.006849 -P 1.50868 7.2982 4.35513 -0.004818 0.012376 0.000251 -P 1.45862 4.39978 7.31725 0.000921 -0.004577 0.001753 -P 7.2982 1.50868 4.35513 0.012376 -0.004818 0.000251 -P 4.39978 1.45862 7.31725 -0.004577 0.000921 0.001753 -P 7.3141 4.37991 1.47344 -0.003094 -0.009095 -0.014852 -P 4.37991 7.3141 1.47344 -0.009095 -0.003094 -0.014852 -P 10.26802 4.34943 4.35655 -0.00971 0.000357 -0.002233 -P 4.34943 10.26802 4.35655 0.000357 -0.00971 -0.002233 -P 4.30724 4.30724 10.33041 -0.004422 -0.004422 -0.008324 -P 1.46497 1.46497 4.39428 -0.006685 -0.006685 0.008575 -P 1.46321 4.39545 1.48715 -0.005565 0.0161 0.00873 -P 4.39545 1.46321 1.48715 0.0161 -0.005565 0.00873 -P 4.39189 4.39189 4.39531 0.005886 0.005886 0.009679 -65 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0.030435 -In 6.96354 10.24717 7.14453 -0.006577 0.036767 0.030435 -In 7.29675 7.29675 10.2483 0.013333 0.013333 0.010716 -In 1.50728 10.32084 7.38059 -0.058498 -0.013364 0.009841 -In 1.47008 7.34562 10.24187 -0.00958 -0.020253 0.013147 -In 10.32084 1.50728 7.38059 -0.013364 -0.058498 0.009841 -In 10.25401 7.3271 1.47795 0.011607 -0.009752 -0.003584 -In 7.34562 1.47008 10.24187 -0.020253 -0.00958 0.013147 -In 7.3271 10.25401 1.47795 -0.009752 0.011607 -0.003584 -In 10.2393 10.2393 4.40011 0.03426 0.03426 0.004245 -In 10.23724 4.38066 10.2645 0.022497 0.040701 0.021926 -In 4.38066 10.23724 10.2645 0.040701 0.022497 0.021926 -In 7.30524 7.30524 4.37982 0.018278 0.018278 0.012958 -In 7.26944 4.37915 7.33055 0.018617 0.017609 0.006351 -In 4.37915 7.26944 7.33055 0.017609 0.018617 0.006351 -In 1.63484 1.63484 10.31092 -0.118218 -0.118218 0.049785 -In 1.50718 10.26893 1.49746 -0.122262 0.035969 -0.066352 -In 10.26893 1.50718 1.49746 0.035969 -0.122262 -0.066352 -In 1.45624 7.32885 4.42476 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2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 -P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 -P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" -In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 -In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 -In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 -In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 -In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 -In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 -In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 -In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 -In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 -In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 -In 7.32629 10.25344 1.47819 0.005769 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pbc="T T T" -In 8.96902 8.96902 9.30784 -0.023249 -0.023249 -0.058462 -In 10.595 10.595 10.52717 0.036673 0.036673 0.037102 -In 10.3102 7.21556 7.16711 -0.015028 -0.007684 -0.001068 -In 7.21556 10.3102 7.16711 -0.007684 -0.015028 -0.001068 -In 7.15212 7.15212 10.33968 -0.004145 -0.004145 -0.003146 -In 1.48891 10.24775 7.32814 0.002461 -0.008639 0.00136 -In 1.47105 7.33569 10.25113 0.005307 0.004366 -0.00558 -In 10.24775 1.48891 7.32814 -0.008639 0.002461 0.00136 -In 10.23541 7.33199 1.46729 -0.009944 8.6e-5 -0.003219 -In 7.33569 1.47105 10.25113 0.004366 0.005307 -0.00558 -In 7.33199 10.23541 1.46729 8.6e-5 -0.009944 -0.003219 -In 10.24873 10.24873 4.38627 -0.002797 -0.002797 -0.00206 -In 10.24298 4.38766 10.2562 -0.007225 -0.0015 6.0e-5 -In 4.38766 10.24298 10.2562 -0.0015 -0.007225 6.0e-5 -In 7.30831 7.30831 4.38663 -0.003862 -0.003862 -0.008875 -In 7.32475 4.37303 7.29512 -0.00728 -0.003822 -0.004453 -In 4.37303 7.32475 7.29512 -0.003822 -0.00728 -0.004453 -In 1.53226 1.53226 10.27769 0.010871 0.010871 -0.010855 -In 1.5115 10.27318 1.51165 0.014827 -0.007164 0.019399 -In 10.27318 1.5115 1.51165 -0.007164 0.014827 0.019399 -In 1.45607 7.31187 4.39431 0.001907 -0.000307 -0.000746 -In 1.46132 4.39918 7.33304 0.004246 0.001448 -0.006502 -In 7.31187 1.45607 4.39431 -0.000307 0.001907 -0.000746 -In 4.39918 1.46132 7.33304 0.001448 0.004246 -0.006502 -In 7.30858 4.3601 1.48709 0.001645 0.00888 0.00147 -In 4.3601 7.30858 1.48709 0.00888 0.001645 0.00147 -In 10.28739 4.31573 4.32168 -0.000528 0.007646 0.005744 -In 4.31573 10.28739 4.32168 0.007646 -0.000528 0.005744 -In 4.36217 4.36217 10.25227 0.004666 0.004666 0.008589 -In 1.47698 1.47698 4.41437 0.002292 0.002292 -0.019731 -In 1.47685 4.40826 1.46678 0.002139 -0.010174 0.010823 -In 4.40826 1.47685 1.46678 -0.010174 0.002139 0.010823 -In 4.38252 4.38252 4.3982 0.000543 0.000543 -0.014596 -P 7.8158 7.8158 7.51478 0.01766 0.01766 0.059642 -P 0.11873 0.11873 8.76055 0.00347 0.00347 -0.002072 -P 0.08348 8.79197 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10.30863 7.21455 7.16885 -0.003682 -0.009486 -0.007424 -In 7.21455 10.30863 7.16885 -0.009486 -0.003682 -0.007424 -In 7.15417 7.15417 10.33603 -0.016253 -0.016253 -0.000279 -In 1.4896 10.24748 7.32761 0.001803 -0.008027 0.004045 -In 1.47316 7.33532 10.25068 -0.002004 0.007148 -0.003863 -In 10.24748 1.4896 7.32761 -0.008027 0.001803 0.004045 -In 10.23453 7.33019 1.46751 -0.007516 0.01388 -0.004006 -In 7.33532 1.47316 10.25068 0.007148 -0.002004 -0.003863 -In 7.33019 10.23453 1.46751 0.01388 -0.007516 -0.004006 -In 10.24942 10.24942 4.38585 -0.005745 -0.005745 -0.001573 -In 10.24219 4.38744 10.25693 0.005203 0.001833 0.000456 -In 4.38744 10.24219 10.25693 0.001833 0.005203 0.000456 -In 7.30648 7.30648 4.3848 0.006871 0.006871 -0.003268 -In 7.3234 4.37184 7.29373 0.000787 0.004397 0.00338 -In 4.37184 7.3234 7.29373 0.004397 0.000787 0.00338 -In 1.53203 1.53203 10.27734 0.012049 0.012049 -0.008231 -In 1.51261 10.2735 1.51278 0.012675 -0.013495 0.016947 -In 10.2735 1.51261 1.51278 -0.013495 0.012675 0.016947 -In 1.45434 7.3117 4.39405 0.004677 0.001258 -0.000711 -In 1.46085 4.39852 7.3306 0.005839 0.000623 0.000775 -In 7.3117 1.45434 4.39405 0.001258 0.004677 -0.000711 -In 4.39852 1.46085 7.3306 0.000623 0.005839 0.000775 -In 7.30994 4.36103 1.48664 -0.00483 0.01085 -0.004923 -In 4.36103 7.30994 1.48664 0.01085 -0.00483 -0.004923 -In 10.28555 4.31663 4.3228 -0.003058 0.011321 -0.007207 -In 4.31663 10.28555 4.3228 0.011321 -0.003058 -0.007207 -In 4.36157 4.36157 10.25133 0.006454 0.006454 0.022826 -In 1.47688 1.47688 4.41389 0.008147 0.008147 -0.012699 -In 1.47669 4.4081 1.46713 0.011168 -0.005602 0.017033 -In 4.4081 1.47669 1.46713 -0.005602 0.011168 0.017033 -In 4.38338 4.38338 4.3967 -0.001737 -0.001737 -0.004169 -P 7.81199 7.81199 7.52657 -0.006313 -0.006313 0.00671 -P 0.11873 0.11873 8.75881 0.005686 0.005686 0.007952 -P 0.08443 8.79063 0.08669 0.006937 0.008541 0.00749 -P 8.79063 0.08443 0.08669 0.008541 0.006937 0.00749 -P 0.02268 8.8062 5.84739 -0.01154 -0.000421 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1.4541 4.39401 0.001494 0.004886 -0.000725 -In 4.39843 1.46079 7.33027 0.000411 0.006005 0.001498 -In 7.31012 4.36116 1.48658 -0.005488 0.011214 -0.005827 -In 4.36116 7.31012 1.48658 0.011214 -0.005488 -0.005827 -In 10.2853 4.31676 4.32295 -0.003622 0.011913 -0.008799 -In 4.31676 10.2853 4.32295 0.011913 -0.003622 -0.008799 -In 4.36149 4.36149 10.25121 0.006638 0.006638 0.02467 -In 1.47686 1.47686 4.41383 0.008911 0.008911 -0.011729 -In 1.47666 4.40808 1.46718 0.012402 -0.004986 0.01783 -In 4.40808 1.47666 1.46718 -0.004986 0.012402 0.01783 -In 4.38349 4.38349 4.3965 -0.00191 -0.00191 -0.002876 -P 7.81148 7.81148 7.52816 -0.009578 -0.009578 -0.000376 -P 0.11873 0.11873 8.75858 0.005999 0.005999 0.009366 -P 0.08456 8.79045 0.08687 0.00716 0.009449 0.007046 -P 8.79045 0.08456 0.08687 0.009449 0.00716 0.007046 -P 0.02267 8.80619 5.84754 -0.01346 -0.00088 0.000853 -P 11.70333 5.86503 8.79766 -0.006837 0.004244 0.000937 -P 8.80619 0.02267 5.84754 -0.00088 -0.01346 0.000853 -P 8.78023 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0.014837 -P 8.77933 5.80871 0.04783 0.016735 0.00512 -0.010591 -P 5.87072 11.69531 8.79479 -0.001752 0.006977 0.00893 -P 5.80871 8.77933 0.04783 0.00512 0.016735 -0.010591 -P 8.80176 5.719 5.72433 0.018196 0.011034 0.008122 -P 5.719 8.80176 5.72433 0.011034 0.018196 0.008122 -P 5.77873 5.77873 8.75432 -0.012253 -0.012253 0.009087 -P 2.93546 8.77958 8.78504 -0.001981 0.010915 0.012701 -P 8.77958 2.93546 8.78504 0.010915 -0.001981 0.012701 -P 8.77861 8.77861 2.93793 0.014646 0.014646 0.00282 -P 2.94414 0.0117 0.01345 0.00825 0.007429 -0.005204 -P 0.0117 2.94414 0.01345 0.007429 0.00825 -0.005204 -P 0.01259 0.01259 2.94858 0.003306 0.003306 0.01263 -P 2.92296 0.02334 5.86623 0.03262 -0.038132 -0.023147 -P 0.02334 2.92296 5.86623 -0.038132 0.03262 -0.023147 -P 2.91675 5.85495 -0.00108 0.020771 -0.008524 -0.023795 -P 0.00495 5.86421 2.91252 -0.023071 -0.025478 0.013832 -P 5.85495 2.91675 -0.00108 -0.008524 0.020771 -0.023795 -P 5.86421 0.00495 2.91252 -0.025478 -0.023071 0.013832 -P 2.91643 5.84473 5.85472 -0.005707 0.00296 0.005388 -P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 -P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 -P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 -P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 -P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 -P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" -In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 -In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 -In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 -In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 -In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 -In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 -In 1.46534 7.33952 10.25368 0.011654 -0.005352 -0.008571 -In 10.2482 1.48769 7.32958 -0.002458 0.007717 -0.001193 -In 10.23664 7.33486 1.4629 -0.005579 -0.002416 0.010457 -In 7.33952 1.46534 10.25368 -0.005352 0.011654 -0.008571 -In 7.33486 10.23664 1.4629 -0.002416 -0.005579 0.010457 -In 10.24411 10.24411 4.3888 0.0063 0.0063 -0.006828 -In 10.24014 4.38674 10.25551 0.003894 0.000834 -8.8e-5 -In 4.38674 10.24014 10.25551 0.000834 0.003894 -8.8e-5 -In 7.31274 7.31274 4.3934 -0.007796 -0.007796 -0.012691 -In 7.32505 4.37825 7.29698 0.002563 -0.009414 -0.002304 -In 4.37825 7.32505 7.29698 -0.009414 0.002563 -0.002304 -In 1.54111 1.54111 10.27592 -0.007758 -0.007758 -0.003895 -In 1.51879 10.27176 1.52237 -0.000649 -0.011823 -0.00769 -In 10.27176 1.51879 1.52237 -0.011823 -0.000649 -0.00769 -In 1.46311 7.30608 4.39475 0.004053 0.019761 -0.012098 -In 1.4596 4.40421 7.33244 0.010862 -0.013695 0.007258 -In 7.30608 1.46311 4.39475 0.019761 0.004053 -0.012098 -In 4.40421 1.4596 7.33244 -0.013695 0.010862 0.007258 -In 7.29897 4.36203 1.48913 0.02426 -0.010858 0.007392 -In 4.36203 7.29897 1.48913 -0.010858 0.02426 0.007392 -In 10.29833 4.31022 4.32093 -0.007904 0.014616 0.003866 -In 4.31022 10.29833 4.32093 0.014616 -0.007904 0.003866 -In 4.36369 4.36369 10.26017 0.006978 0.006978 -0.001934 -In 1.47518 1.47518 4.40439 0.003059 0.003059 0.022205 -In 1.47347 4.40384 1.47061 0.005583 0.010705 -0.007021 -In 4.40384 1.47347 1.47061 0.010705 0.005583 -0.007021 -In 4.38153 4.38153 4.39593 0.004409 0.004409 0.00612 -P 7.83571 7.83571 7.48099 -0.038231 -0.038231 0.050014 -P 0.12263 0.12263 8.76317 -0.003825 -0.003825 0.00117 -P 0.08576 8.8001 0.09015 -8.9e-5 -0.007657 -0.006293 -P 8.8001 0.08576 0.09015 -0.007657 -8.9e-5 -0.006293 -P 0.03133 8.80567 5.84006 -0.015229 0.005148 0.006534 -P 11.69592 5.8709 8.79523 0.009642 -0.008999 0.0064 -P 8.80567 0.03133 5.84006 0.005148 -0.015229 0.006534 -P 8.78086 5.81025 0.04644 0.003477 -0.002003 -0.006226 -P 5.8709 11.69592 8.79523 -0.008999 0.009642 0.0064 -P 5.81025 8.78086 0.04644 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-0.006573 -0.006573 -0.020214 -P 2.9465 2.9465 8.76451 -0.026496 -0.026496 -0.00589 -P 2.91156 8.76015 2.93727 -0.023095 0.001246 -0.01376 -P 8.76015 2.91156 2.93727 0.001246 -0.023095 -0.01376 -P 2.92708 2.92708 2.92553 8.2e-5 8.2e-5 0.001593 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20347245 stress="4.19612 3.07535 2.53626 3.07535 4.19612 2.53626 2.53626 2.53626 3.94968" pbc="T T T" -In 8.95495 8.95495 9.31389 -0.010683 -0.010683 -0.016422 -In 10.59003 10.59003 10.52021 0.014637 0.014637 0.006594 -In 10.31246 7.2137 7.15526 -0.009119 -0.000859 0.01059 -In 7.2137 10.31246 7.15526 -0.000859 -0.009119 0.01059 -In 7.14011 7.14011 10.35772 0.039774 0.039774 -0.059089 -In 1.48688 10.24647 7.33017 0.013758 0.01396 -0.010393 -In 1.46578 7.33884 10.2519 0.015394 -0.007982 0.005729 -In 10.24647 1.48688 7.33017 0.01396 0.013758 -0.010393 -In 10.23559 7.33632 1.46398 0.005071 -0.019761 0.008923 -In 7.33884 1.46578 10.2519 -0.007982 0.015394 0.005729 -In 7.33632 10.23559 1.46398 -0.019761 0.005071 0.008923 -In 10.24482 10.24482 4.3874 0.011159 0.011159 0.003946 -In 10.24063 4.38683 10.25375 0.012478 0.005392 0.01997 -In 4.38683 10.24063 10.25375 0.005392 0.012478 0.01997 -In 7.31217 7.31217 4.39048 -0.007113 -0.007113 0.003628 -In 7.32455 4.37563 7.29688 0.010556 0.008261 -0.001395 -In 4.37563 7.32455 7.29688 0.008261 0.010556 -0.001395 -In 1.53874 1.53874 10.27516 -0.013591 -0.013591 0.014375 -In 1.51486 10.27156 1.51767 0.007027 0.00202 -0.000665 -In 10.27156 1.51486 1.51767 0.00202 0.007027 -0.000665 -In 1.46222 7.3094 4.39518 -0.015019 -0.004615 -0.006492 -In 1.46215 4.40307 7.33576 -0.013472 -0.00967 -0.021564 -In 7.3094 1.46222 4.39518 -0.004615 -0.015019 -0.006492 -In 4.40307 1.46215 7.33576 -0.00967 -0.013472 -0.021564 -In 7.30295 4.36016 1.48959 -0.001332 0.010885 -0.013087 -In 4.36016 7.30295 1.48959 0.010885 -0.001332 -0.013087 -In 10.29572 4.3121 4.32265 -0.018955 0.009124 -0.022333 -In 4.3121 10.29572 4.32265 0.009124 -0.018955 -0.022333 -In 4.36305 4.36305 10.25607 0.00826 0.00826 0.018831 -In 1.47642 1.47642 4.40458 -0.001361 -0.001361 0.04704 -In 1.47544 4.40297 1.46925 -0.000338 0.03117 -0.000286 -In 4.40297 1.47544 1.46925 0.03117 -0.000338 -0.000286 -In 4.37997 4.37997 4.39511 0.018423 0.018423 0.025529 -P 7.83223 7.83223 7.4874 -0.029584 -0.029584 0.07433 -P 0.12077 0.12077 8.76303 0.002342 0.002342 -0.000397 -P 0.08326 8.79745 0.08727 0.013317 -0.003003 0.004361 -P 8.79745 0.08326 0.08727 -0.003003 0.013317 0.004361 -P 0.02714 8.80688 5.84295 0.002845 -0.007359 -0.006243 -P 11.69685 5.87119 8.79592 0.013769 -0.020244 0.002431 -P 8.80688 0.02714 5.84295 -0.007359 0.002845 -0.006243 -P 8.78323 5.81264 0.04431 -0.016817 -0.012913 0.000405 -P 5.87119 11.69685 8.79592 -0.020244 0.013769 0.002431 -P 5.81264 8.78323 0.04431 -0.012913 -0.016817 0.000405 -P 8.80255 5.72536 5.72959 -0.002281 0.005521 0.008666 -P 5.72536 8.80255 5.72959 0.005521 -0.002281 0.008666 -P 5.77687 5.77687 8.7531 0.00802 0.00802 -0.002763 -P 2.9351 8.78145 8.78762 -0.00084 -0.005004 -0.011177 -P 8.78145 2.9351 8.78762 -0.005004 -0.00084 -0.011177 -P 8.78098 8.78098 2.93859 -0.001907 -0.001907 0.007655 -P 2.94626 0.01401 0.01317 -0.017959 -0.017346 -0.017501 -P 0.01401 2.94626 0.01317 -0.017346 -0.017959 -0.017501 -P 0.01442 0.01442 2.95049 -0.004476 -0.004476 -0.020746 -P 2.92717 0.01863 5.86542 -0.000872 0.00616 0.007175 -P 0.01863 2.92717 5.86542 0.00616 -0.000872 0.007175 -P 2.91899 5.85362 -0.00604 0.021941 0.010645 0.007937 -P 0.00372 5.86228 2.91114 -0.004353 -0.008061 0.024279 -P 5.85362 2.91899 -0.00604 0.010645 0.021941 0.007937 -P 5.86228 0.00372 2.91114 -0.008061 -0.004353 0.024279 -P 2.91577 5.84533 5.85601 -0.023778 -0.006117 -0.019152 -P 5.84533 2.91577 5.85601 -0.006117 -0.023778 -0.019152 -P 5.84088 5.84088 2.93301 -0.005451 -0.005451 -0.047486 -P 2.94375 2.94375 8.76728 -0.017545 -0.017545 -0.018664 -P 2.90709 8.76114 2.93412 0.000285 0.021747 0.01422 -P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 -P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz deleted file mode 100644 index 03492a0ba6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz +++ /dev/null @@ -1,22579 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 -In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 -In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 -In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 -In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 -In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 -In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 -In 8.76466 5.77721 0.05676 -0.00647 0.033943 -0.007273 -In 5.88586 11.67542 8.79848 -0.015583 0.014811 -0.030272 -In 5.77721 8.76466 0.05676 0.033943 -0.00647 -0.007273 -In 8.75725 5.79235 5.74079 0.019805 0.028086 0.053691 -In 5.79235 8.75725 5.74079 0.028086 0.019805 0.053691 -In 5.79217 5.79217 8.71056 0.033959 0.033959 0.024333 -In 2.93078 8.7864 8.76226 -0.041467 -0.032721 -0.047399 -In 8.7864 2.93078 8.76226 -0.032721 -0.041467 -0.047399 -In 8.78064 8.78064 2.90532 0.007543 0.007543 -0.201952 -In 2.92869 0.00312 11.70069 0.01641 -0.007499 -0.018509 -In 0.00312 2.92869 11.70069 -0.007499 0.01641 -0.018509 -In 0.01345 0.01345 2.9385 0.072415 0.072415 -0.292423 -In 2.94327 0.01059 5.82643 -0.052905 0.079475 0.104216 -In 0.01059 2.94327 5.82643 0.079475 -0.052905 0.104216 -In 2.91835 5.85526 11.69579 -0.037121 -0.013591 0.027692 -In 11.70093 5.86035 2.93456 0.028909 0.027869 -0.224414 -In 5.85526 2.91835 11.69579 -0.013591 -0.037121 0.027692 -In 5.86035 11.70093 2.93456 0.027869 0.028909 -0.224414 -In 2.92395 5.84953 5.85033 -0.121106 -0.107462 -0.128667 -In 5.84953 2.92395 5.85033 -0.107462 -0.121106 -0.128667 -In 5.84031 5.84031 2.9385 -0.075681 -0.075681 -0.270564 -In 2.94948 2.94948 8.77047 -0.239665 -0.239665 -0.269822 -In 2.96595 8.78023 2.95569 -0.406084 -0.026499 -0.266844 -In 8.78023 2.96595 2.95569 -0.026499 -0.406084 -0.266844 -In 2.93345 2.93345 2.91103 -0.053664 -0.053664 -0.151674 -P 8.78064 8.78064 10.63344 0.003739 0.003739 0.050434 -P 10.46144 10.46144 10.41056 -0.024894 -0.024894 -0.000351 -P 10.32598 7.23529 7.10914 -0.025355 0.014085 0.026603 -P 7.23529 10.32598 7.10914 0.014085 -0.025355 0.026603 -P 7.09983 7.09983 10.41056 0.014521 0.014521 -0.005311 -P 1.47777 10.24178 7.2739 -0.000909 0.00038 -0.003529 -P 1.4621 7.33549 10.23208 0.022465 -0.01142 -0.007777 -P 10.24178 1.47777 7.2739 0.00038 -0.000909 -0.003529 -P 10.25314 7.30814 1.45513 -0.01014 -0.005111 -0.013623 -P 7.33549 1.4621 10.23208 -0.01142 0.022465 -0.007777 -P 7.30814 10.25314 1.45513 -0.005111 -0.01014 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0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21844972 stress="-1.12071 2.17034 0.00497 2.17034 -1.12071 0.00497 0.00497 0.00497 3.10619" pbc="T T T" -In 8.7833 8.7833 8.26856 -0.001623 -0.001623 0.026462 -In 0.05489 0.05489 8.71133 0.003898 0.003898 -0.010584 -In 0.07132 8.79232 0.0381 -0.002324 -0.003095 -0.003387 -In 8.79232 0.07132 0.0381 -0.003095 -0.002324 -0.003387 -In 0.0491 8.80764 5.75989 -0.007951 -0.001547 -0.006209 -In 11.68723 5.87586 8.79618 -0.000453 -0.001714 -0.003257 -In 8.80764 0.0491 5.75989 -0.001547 -0.007951 -0.006209 -In 8.77124 5.78466 0.03804 0.001721 0.003716 -0.00531 -In 5.87586 11.68723 8.79618 -0.001714 -0.000453 -0.003257 -In 5.78466 8.77124 0.03804 0.003716 0.001721 -0.00531 -In 8.75629 5.80804 5.76087 0.00059 0.006499 -0.005739 -In 5.80804 8.75629 5.76087 0.006499 0.00059 -0.005739 -In 5.80179 5.80179 8.71201 -0.003154 -0.003154 -0.007496 -In 2.92747 8.78268 8.75767 0.00248 7.1e-5 -0.002902 -In 8.78268 2.92747 8.75767 7.1e-5 0.00248 -0.002902 -In 8.78146 8.78146 2.88172 0.000119 0.000119 -0.00223 -In 2.93405 0.00438 11.69149 0.004529 -0.000316 0.007185 -In 0.00438 2.93405 11.69149 -0.000316 0.004529 0.007185 -In 0.02607 0.02607 2.91205 -0.001561 -0.001561 0.002495 -In 2.94196 0.01752 5.84915 -0.00166 0.000346 -0.005828 -In 0.01752 2.94196 5.84915 0.000346 -0.00166 -0.005828 -In 2.92025 5.85237 11.69052 0.001684 -0.002497 0.006893 -In 11.70529 5.861 2.912 -0.001067 -0.002307 -0.000167 -In 5.85237 2.92025 11.69052 -0.002497 0.001684 0.006893 -In 5.861 11.70529 2.912 -0.002307 -0.001067 -0.000167 -In 2.91362 5.83996 5.85093 0.006504 -0.002742 -0.009693 -In 5.83996 2.91362 5.85093 -0.002742 0.006504 -0.009693 -In 5.82925 5.82925 2.9117 0.001666 0.001666 0.004391 -In 2.92838 2.92838 8.77078 -0.000493 -0.000493 0.005549 -In 2.93028 8.7834 2.94453 -0.003529 -0.001921 0.007643 -In 8.7834 2.93028 2.94453 -0.001921 -0.003529 0.007643 -In 2.92867 2.92867 2.90451 0.000992 0.000992 0.003043 -P 8.78312 8.78312 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0.00309 -0.001236 -0.001353 -P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 -P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 -P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 -P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 -P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 -P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 -P 4.37444 10.26836 4.36871 -0.003608 0.003492 -0.012658 -P 4.3781 4.3781 10.23454 0.005692 0.005692 0.018719 -P 1.47729 1.47729 4.39268 0.009353 0.009353 -0.014604 -P 1.46272 4.3941 1.44733 0.005815 -0.007436 0.024356 -P 4.3941 1.46272 1.44733 -0.007436 0.005815 0.024356 -P 4.37892 4.37892 4.39296 -0.005843 -0.005843 -0.003963 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2191496 stress="-1.13613 1.96263 -0.02451 1.96263 -1.13613 -0.02451 -0.02451 -0.02451 3.1006" pbc="T T T" -In 8.78317 8.78317 8.2744 -0.001083 -0.001083 0.018425 -In 0.05585 0.05585 8.70837 -0.003194 -0.003194 0.007598 -In 0.07138 8.79148 0.03601 -0.001218 -0.002907 0.009342 -In 8.79148 0.07138 0.03601 -0.002907 -0.001218 0.009342 -In 0.04662 8.80734 5.75919 -0.002138 -0.001071 0.002963 -In 11.68803 5.87507 8.795 0.005952 -0.004471 0.000569 -In 8.80734 0.04662 5.75919 -0.001071 -0.002138 0.002963 -In 8.77148 5.78506 0.03596 0.006984 -0.000678 0.007686 -In 5.87507 11.68803 8.795 -0.004471 0.005952 0.000569 -In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 -In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 -In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 -In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 -In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 -In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 -In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 -In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 -In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 -In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 -In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 -In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 -In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 -In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 -In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 -In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 -In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 -In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 -In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 -In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 -In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 -In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 -In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 -P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 -P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 -P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 -P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 -P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 -P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 -P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 -P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 -P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 -P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 -P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 -P 10.25225 10.25225 4.33518 -0.00169 -0.00169 -0.001571 -P 10.23493 4.3876 10.22833 -0.001555 0.001506 -0.006716 -P 4.3876 10.23493 10.22833 0.001506 -0.001555 -0.006716 -P 7.31092 7.31092 4.33518 0.00144 0.00144 0.000197 -P 7.32313 4.38234 7.28127 -0.005756 -0.004513 -0.012469 -P 4.38234 7.32313 7.28127 -0.004513 -0.005756 -0.012469 -P 1.47719 1.47719 10.23627 0.006415 0.006415 -0.003917 -P 1.51275 10.26379 1.49509 0.007206 -0.011694 0.001624 -P 10.26379 1.51275 1.49509 -0.011694 0.007206 0.001624 -P 1.48424 7.29702 4.36751 -0.005175 -0.005452 0.001606 -P 1.45386 4.40173 7.33239 0.000398 0.010885 -0.006169 -P 7.29702 1.48424 4.36751 -0.005452 -0.005175 0.001606 -P 4.40173 1.45386 7.33239 0.010885 0.000398 -0.006169 -P 7.30075 4.34278 1.49531 0.00247 -0.000594 -0.002106 -P 4.34278 7.30075 1.49531 -0.000594 0.00247 -0.002106 -P 10.26875 4.37404 4.36732 -0.000811 0.005647 0.010942 -P 4.37404 10.26875 4.36732 0.005647 -0.000811 0.010942 -P 4.37872 4.37872 10.23659 -0.003547 -0.003547 -0.014306 -P 1.47831 1.47831 4.39108 -0.004869 -0.004869 -0.000484 -P 1.46335 4.39328 1.45 -0.000334 0.002769 -0.006209 -P 4.39328 1.46335 1.45 0.002769 -0.000334 -0.006209 -P 4.37827 4.37827 4.39253 0.002995 0.002995 -0.009437 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21923076 stress="-1.13877 2.07665 -0.00576 2.07665 -1.13877 -0.00576 -0.00576 -0.00576 3.09945" pbc="T T T" -In 8.78326 8.78326 8.27417 -0.001558 -0.001558 0.014564 -In 0.05555 0.05555 8.70864 0.000578 0.000578 0.002554 -In 0.07139 8.79144 0.03643 -0.00107 -0.001757 0.00258 -In 8.79144 0.07139 0.03643 -0.001757 -0.00107 0.00258 -In 0.04695 8.8076 5.75956 -0.004502 -0.002991 -0.001287 -In 11.68827 5.87481 8.79544 0.00204 -0.000767 -0.003445 -In 8.8076 0.04695 5.75956 -0.002991 -0.004502 -0.001287 -In 8.77162 5.78488 0.03637 0.003679 0.001248 0.001539 -In 5.87481 11.68827 8.79544 -0.000767 0.00204 -0.003445 -In 5.78488 8.77162 0.03637 0.001248 0.003679 0.001539 -In 8.75624 5.80989 5.76031 0.006022 0.00418 -0.003697 -In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 -In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 -In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 -In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 -In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 -In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 -In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 -In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 -In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 -In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 -In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 -In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 -In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 -In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 -In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 -In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 -In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 -In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 -In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 -In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 -In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 -P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 -P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 -P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 -P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 -P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 -P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 -P 1.46826 7.32913 10.22753 -0.000436 -0.003243 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0.001673 -P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 -P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 -P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 -P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 -P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 -P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 -P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 -P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" -In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 -In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 -In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 -In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 -In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 -In 11.68834 5.87488 8.79484 0.002489 -0.001895 -0.00365 -In 8.80715 0.0463 5.75922 -0.002288 -0.002618 0.000822 -In 8.77192 5.78511 0.0363 0.002117 0.000517 5.7e-5 -In 5.87488 11.68834 8.79484 -0.001895 0.002489 -0.00365 -In 5.78511 8.77192 0.0363 0.000517 0.002117 5.7e-5 -In 8.75679 5.81038 5.75987 0.002019 0.00343 -0.000237 -In 5.81038 8.75679 5.75987 0.00343 0.002019 -0.000237 -In 5.80099 5.80099 8.7097 -0.00145 -0.00145 -0.003096 -In 2.92791 8.78218 8.7566 0.000523 0.000516 -0.001723 -In 8.78218 2.92791 8.7566 0.000516 0.000523 -0.001723 -In 8.7816 8.7816 2.87994 -9.8e-5 -9.8e-5 -0.005312 -In 2.93486 0.00388 11.69326 0.000353 -0.000883 0.00473 -In 0.00388 2.93486 11.69326 -0.000883 0.000353 0.00473 -In 0.02613 0.02613 2.91137 -0.00214 -0.00214 0.001383 -In 2.94187 0.01745 5.84829 -0.00171 0.001726 -0.000783 -In 0.01745 2.94187 5.84829 0.001726 -0.00171 -0.000783 -In 2.92144 5.8527 11.69271 -0.000765 0.001746 0.0049 -In 11.70497 5.86045 2.91212 0.00022 -0.000307 0.000396 -In 5.8527 2.92144 11.69271 0.001746 -0.000765 0.0049 -In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 -In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 -In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 -In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 -In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 -In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 -In 8.78317 2.92899 2.94663 -0.001391 -0.000301 0.002637 -In 2.9285 2.9285 2.90559 0.000121 0.000121 0.000762 -P 8.78327 8.78327 10.65787 0.000596 0.000596 0.01211 -P 10.45455 10.45455 10.39652 0.001839 0.001839 0.002111 -P 10.32428 7.24017 7.13631 -0.003843 0.00273 0.000574 -P 7.24017 10.32428 7.13631 0.00273 -0.003843 0.000574 -P 7.11144 7.11144 10.39508 -0.002762 -0.002762 -0.000152 -P 1.47447 10.24157 7.27959 -0.001142 -0.001593 -0.004487 -P 1.46809 7.32886 10.22724 0.001413 -0.002137 0.000644 -P 10.24157 1.47447 7.27959 -0.001593 -0.001142 -0.004487 -P 10.25625 7.30736 1.44085 0.001737 -0.000918 -0.002954 -P 7.32886 1.46809 10.22724 -0.002137 0.001413 0.000644 -P 7.30736 10.25625 1.44085 -0.000918 0.001737 -0.002954 -P 10.25198 10.25198 4.33497 -0.00065 -0.00065 -0.000968 -P 10.23492 4.38778 10.22792 0.001443 -0.000861 -0.00101 -P 4.38778 10.23492 10.22792 -0.000861 0.001443 -0.00101 -P 7.31119 7.31119 4.33509 0.001948 0.001948 -0.001223 -P 7.32285 4.38221 7.28051 -0.000705 1.2e-5 -0.006295 -P 4.38221 7.32285 7.28051 1.2e-5 -0.000705 -0.006295 -P 1.47756 1.47756 10.23607 0.001279 0.001279 0.003945 -P 1.51303 10.26305 1.49533 0.000903 -0.002345 5.0e-5 -P 10.26305 1.51303 1.49533 -0.002345 0.000903 5.0e-5 -P 1.48393 7.29662 4.3676 -0.001737 -0.00192 0.000545 -P 1.45399 4.40224 7.33205 0.001103 0.000353 -0.003757 -P 7.29662 1.48393 4.3676 -0.00192 -0.001737 0.000545 -P 4.40224 1.45399 7.33205 0.000353 0.001103 -0.003757 -P 7.30096 4.34288 1.49533 0.001791 0.001381 -0.0004 -P 4.34288 7.30096 1.49533 0.001381 0.001791 -0.0004 -P 10.26875 4.37437 4.36786 0.000288 0.000138 0.001063 -P 4.37437 10.26875 4.36786 0.000138 0.000288 0.001063 -P 4.37857 4.37857 10.23592 -0.000946 -0.000946 0.002983 -P 1.47814 1.47814 4.39078 -0.002829 -0.002829 -0.001398 -P 1.46343 4.39334 1.45 -0.00186 0.001148 -0.0019 -P 4.39334 1.46343 1.45 0.001148 -0.00186 -0.0019 -P 4.37838 4.37838 4.3918 0.001686 0.001686 -0.003579 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" -In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 -In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 -In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 -In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 -In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 -In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 -In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 -In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 -In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 -In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 -In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 -In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 -In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 -In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 -In 8.78208 2.92798 8.75658 0.000659 0.000629 -0.004284 -In 8.78178 8.78178 2.87915 -0.00169 -0.00169 -0.00371 -In 2.93487 0.00387 11.69382 0.000499 -0.002156 0.002794 -In 0.00387 2.93487 11.69382 -0.002156 0.000499 0.002794 -In 0.02584 0.02584 2.91156 -0.002393 -0.002393 -0.000185 -In 2.94167 0.01772 5.84771 -0.000811 0.001319 0.00358 -In 0.01772 2.94167 5.84771 0.001319 -0.000811 0.00358 -In 2.92129 5.8528 11.69347 0.001067 0.001799 0.001123 -In 11.70477 5.86052 2.91197 0.001408 -0.001563 0.002322 -In 5.8528 2.92129 11.69347 0.001799 0.001067 0.001123 -In 5.86052 11.70477 2.91197 -0.001563 0.001408 0.002322 -In 2.91504 5.83897 5.84831 0.001286 0.001605 0.003972 -In 5.83897 2.91504 5.84831 0.001605 0.001286 0.003972 -In 5.82981 5.82981 2.91151 0.00557 0.00557 -0.000594 -In 2.92797 2.92797 8.774 0.002271 0.002271 -0.000104 -In 2.92892 8.78303 2.94683 0.001209 -0.002387 0.00599 -In 8.78303 2.92892 2.94683 -0.002387 0.001209 0.00599 -In 2.92853 2.92853 2.90576 -0.000109 -0.000109 -0.000232 -P 8.78329 8.78329 10.65896 0.000953 0.000953 0.015237 -P 10.45539 10.45539 10.39674 -0.004139 -0.004139 0.005788 -P 10.32367 7.24057 7.1369 -0.002042 0.002351 -0.00082 -P 7.24057 10.32367 7.1369 0.002351 -0.002042 -0.00082 -P 7.11049 7.11049 10.39508 0.00386 0.00386 0.004091 -P 1.47428 10.24136 7.27904 -0.001031 -0.000326 -0.002988 -P 1.46791 7.32859 10.22695 0.003259 -0.000967 0.004208 -P 10.24136 1.47428 7.27904 -0.000326 -0.001031 -0.002988 -P 10.25632 7.30738 1.44101 0.002577 -0.001903 -0.005613 -P 7.32859 1.46791 10.22695 -0.000967 0.003259 0.004208 -P 7.30738 10.25632 1.44101 -0.001903 0.002577 -0.005613 -P 10.25143 10.25143 4.33456 0.002465 0.002465 0.000842 -P 10.23511 4.38812 10.22762 0.002138 -0.004147 0.001517 -P 4.38812 10.23511 10.22762 -0.004147 0.002138 0.001517 -P 7.31179 7.31179 4.33476 -0.000152 -0.000152 -0.000592 -P 7.32283 4.38244 7.27996 0.000232 -0.000169 -0.006129 -P 4.38244 7.32283 7.27996 -0.000169 0.000232 -0.006129 -P 1.47777 1.47777 10.23603 -0.000352 -0.000352 0.009188 -P 1.5129 10.26244 1.49582 0.000715 0.002026 -0.003331 -P 10.26244 1.5129 1.49582 0.002026 0.000715 -0.003331 -P 1.48373 7.29616 4.36763 -0.000936 0.000314 0.000368 -P 1.45435 4.40224 7.33189 -4.5e-5 -0.002191 -0.005076 -P 7.29616 1.48373 4.36763 0.000314 -0.000936 0.000368 -P 4.40224 1.45435 7.33189 -0.002191 -4.5e-5 -0.005076 -P 7.30126 4.34325 1.49571 0.001115 0.000632 -0.002525 -P 4.34325 7.30126 1.49571 0.000632 0.001115 -0.002525 -P 10.26888 4.37458 4.36795 1.4e-5 -0.002465 -0.001386 -P 4.37458 10.26888 4.36795 -0.002465 1.4e-5 -0.001386 -P 4.37862 4.37862 10.2359 -0.001296 -0.001296 0.009822 -P 1.4783 1.4783 4.38996 -0.005388 -0.005388 0.002304 -P 1.46373 4.39314 1.45086 -0.005445 0.002846 -0.007503 -P 4.39314 1.46373 1.45086 0.002846 -0.005445 -0.007503 -P 4.37828 4.37828 4.39091 0.003233 0.003233 0.000648 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21961163 stress="-1.16382 2.05736 0.01199 2.05736 -1.16382 0.01199 0.01199 0.01199 3.11203" pbc="T T T" -In 8.7825 8.7825 8.27905 -0.002332 -0.002332 0.010721 -In 0.05637 0.05637 8.70808 0.001072 0.001072 -0.003823 -In 0.07121 8.79081 0.03634 0.003657 -0.001265 -0.002127 -In 8.79081 0.07121 0.03634 -0.001265 0.003657 -0.002127 -In 0.04514 8.80625 5.75888 0.000128 0.000251 0.001217 -In 11.68872 5.87475 8.79352 0.002508 -0.002716 -0.000493 -In 8.80625 0.04514 5.75888 0.000251 0.000128 0.001217 -In 8.77249 5.78549 0.03607 0.001435 -0.002335 -0.002915 -In 5.87475 11.68872 8.79352 -0.002716 0.002508 -0.000493 -In 5.78549 8.77249 0.03607 -0.002335 0.001435 -0.002915 -In 8.75757 5.81143 5.75939 -0.001316 0.000654 0.000871 -In 5.81143 8.75757 5.75939 0.000654 -0.001316 0.000871 -In 5.80035 5.80035 8.70886 -0.001491 -0.001491 -0.003373 -In 2.92808 8.78206 8.75622 8.2e-5 0.000334 -0.002788 -In 8.78206 2.92808 8.75622 0.000334 8.2e-5 -0.002788 -In 8.78177 8.78177 2.87831 -0.000371 -0.000371 -0.002957 -In 2.93492 0.0037 11.69444 -0.000512 -0.002761 -0.000184 -In 0.0037 2.93492 11.69444 -0.002761 -0.000512 -0.000184 -In 0.02545 0.02545 2.91168 -0.001835 -0.001835 -0.003862 -In 2.94147 0.01801 5.84759 -0.0007 -0.000786 0.001934 -In 0.01801 2.94147 5.84759 -0.000786 -0.0007 0.001934 -In 2.92128 5.85301 11.69407 0.001748 0.001659 -6.3e-5 -In 11.70474 5.86044 2.91204 0.000458 -0.00149 0.001526 -In 5.85301 2.92128 11.69407 0.001659 0.001748 -6.3e-5 -In 5.86044 11.70474 2.91204 -0.00149 0.000458 0.001526 -In 2.9154 5.8388 5.84821 -0.000619 0.001556 0.000725 -In 5.8388 2.9154 5.84821 0.001556 -0.000619 0.000725 -In 5.8304 5.8304 2.91178 0.003802 0.003802 -0.004018 -In 2.92821 2.92821 8.77435 0.00042 0.00042 0.000393 -In 2.92896 8.78274 2.94745 0.000149 -0.001288 0.002466 -In 8.78274 2.92896 2.94745 -0.001288 0.000149 0.002466 -In 2.92854 2.92854 2.90585 -0.001094 -0.001094 -0.002567 -P 8.78338 8.78338 10.66092 0.00187 0.00187 0.008182 -P 10.45564 10.45564 10.39735 -0.002775 -0.002775 1.0e-6 -P 10.32309 7.24104 7.13725 0.000112 4.8e-5 0.001539 -P 7.24104 10.32309 7.13725 4.8e-5 0.000112 0.001539 -P 7.11015 7.11015 10.3954 0.003083 0.003083 -0.00129 -P 1.47408 10.24119 7.27843 0.000603 -0.000727 -0.000666 -P 1.46805 7.32833 10.22708 0.003722 -0.000407 -0.000371 -P 10.24119 1.47408 7.27843 -0.000727 0.000603 -0.000666 -P 10.25657 7.30724 1.44068 0.002493 -0.002571 -0.002774 -P 7.32833 1.46805 10.22708 -0.000407 0.003722 -0.000371 -P 7.30724 10.25657 1.44068 -0.002571 0.002493 -0.002774 -P 10.25124 10.25124 4.33435 0.000678 0.000678 0.001908 -P 10.23541 4.38802 10.22753 0.001206 -0.003569 -0.000508 -P 4.38802 10.23541 10.22753 -0.003569 0.001206 -0.000508 -P 7.3122 7.3122 4.33449 0.000323 0.000323 0.001099 -P 7.32282 4.38258 7.2791 0.001772 -0.000345 -0.001255 -P 4.38258 7.32282 7.2791 -0.000345 0.001772 -0.001255 -P 1.47788 1.47788 10.23673 -0.001981 -0.001981 0.004309 -P 1.51286 10.26218 1.49589 0.000693 0.000335 -0.00068 -P 10.26218 1.51286 1.49589 0.000335 0.000693 -0.00068 -P 1.48351 7.29587 4.36769 -0.000175 0.000233 0.002697 -P 1.45459 4.40207 7.33138 0.001238 -0.002922 -0.002246 -P 7.29587 1.48351 4.36769 0.000233 -0.000175 0.002697 -P 4.40207 1.45459 7.33138 -0.002922 0.001238 -0.002246 -P 7.30156 4.34356 1.49577 0.000996 3.3e-5 -0.000746 -P 4.34356 7.30156 1.49577 3.3e-5 0.000996 -0.000746 -P 10.26897 4.37453 4.36791 -0.000315 -0.001341 0.001887 -P 4.37453 10.26897 4.36791 -0.001341 -0.000315 0.001887 -P 4.37855 4.37855 10.23667 0.0014 0.0014 0.005978 -P 1.47798 1.47798 4.38957 -0.003407 -0.003407 0.00281 -P 1.46349 4.39322 1.45086 -0.002861 0.002191 -0.004951 -P 4.39322 1.46349 1.45086 0.002191 -0.002861 -0.004951 -P 4.37846 4.37846 4.39035 0.003364 0.003364 0.002298 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21971126 stress="-1.16691 2.06884 0.02431 2.06884 -1.16691 0.02431 0.02431 0.02431 3.0958" pbc="T T T" -In 8.78217 8.78217 8.28069 -0.00233 -0.00233 0.015918 -In 0.05673 0.05673 8.70726 -0.000359 -0.000359 0.003861 -In 0.07126 8.79049 0.03618 0.005669 0.00022 -0.002043 -In 8.79049 0.07126 0.03618 0.00022 0.005669 -0.002043 -In 0.04463 8.80581 5.75889 0.000743 0.002025 -0.000896 -In 11.68902 5.87454 8.7928 0.001874 -0.002094 0.002749 -In 8.80581 0.04463 5.75889 0.002025 0.000743 -0.000896 -In 8.77277 5.78563 0.03591 0.00208 -0.00456 -0.00456 -In 5.87454 11.68902 8.7928 -0.002094 0.001874 0.002749 -In 5.78563 8.77277 0.03591 -0.00456 0.00208 -0.00456 -In 8.7578 5.812 5.75935 -0.000522 -0.001384 -0.001824 -In 5.812 8.7578 5.75935 -0.001384 -0.000522 -0.001824 -In 5.79999 5.79999 8.70807 -0.000832 -0.000832 0.002651 -In 2.92819 8.78204 8.75585 -0.000474 -7.4e-5 -0.0011 -In 8.78204 2.92819 8.75585 -7.4e-5 -0.000474 -0.0011 -In 8.78176 8.78176 2.87744 0.001053 0.001053 -0.002002 -In 2.93497 0.00352 11.69507 -0.001589 -0.003259 -0.003404 -In 0.00352 2.93497 11.69507 -0.003259 -0.001589 -0.003404 -In 0.02504 0.02504 2.9118 -0.00118 -0.00118 -0.007624 -In 2.94126 0.01831 5.84747 -0.000553 -0.003039 0.000116 -In 0.01831 2.94126 5.84747 -0.003039 -0.000553 0.000116 -In 2.92126 5.85322 11.6947 0.002455 0.001426 -0.001402 -In 11.70471 5.86035 2.91213 -0.000574 -0.001338 0.000618 -In 5.85322 2.92126 11.6947 0.001426 0.002455 -0.001402 -In 5.86035 11.70471 2.91213 -0.001338 -0.000574 0.000618 -In 2.91577 5.83862 5.84812 -0.002673 0.001466 -0.002736 -In 5.83862 2.91577 5.84812 0.001466 -0.002673 -0.002736 -In 5.83101 5.83101 2.91206 0.001773 0.001773 -0.007563 -In 2.92845 2.92845 8.77471 -0.001545 -0.001545 0.001015 -In 2.929 8.78245 2.94808 -0.000959 -3.5e-5 -0.001445 -In 8.78245 2.929 2.94808 -3.5e-5 -0.000959 -0.001445 -In 2.92855 2.92855 2.90595 -0.002105 -0.002105 -0.004929 -P 8.78347 8.78347 10.66294 0.002827 0.002827 0.001012 -P 10.4559 10.4559 10.39798 -0.001448 -0.001448 -0.005943 -P 10.32249 7.24152 7.1376 0.002333 -0.002313 0.003985 -P 7.24152 10.32249 7.1376 -0.002313 0.002333 0.003985 -P 7.10979 7.10979 10.39573 0.002355 0.002355 -0.006815 -P 1.47386 10.24101 7.27779 0.002289 -0.001132 0.001719 -P 1.46819 7.32806 10.22721 0.004207 0.000167 -0.005082 -P 10.24101 1.47386 7.27779 -0.001132 0.002289 0.001719 -P 10.25682 7.3071 1.44033 0.002408 -0.003261 0.000194 -P 7.32806 1.46819 10.22721 0.000167 0.004207 -0.005082 -P 7.3071 10.25682 1.44033 -0.003261 0.002408 0.000194 -P 10.25105 10.25105 4.33413 -0.001148 -0.001148 0.003021 -P 10.23571 4.38792 10.22744 0.000261 -0.002975 -0.00259 -P 4.38792 10.23571 10.22744 -0.002975 0.000261 -0.00259 -P 7.31262 7.31262 4.33421 0.000814 0.000814 0.002853 -P 7.32282 4.38273 7.2782 0.003371 -0.000515 0.003755 -P 4.38273 7.32282 7.2782 -0.000515 0.003371 0.003755 -P 1.478 1.478 10.23745 -0.00365 -0.00365 -0.000722 -P 1.51282 10.26191 1.49597 0.000672 -0.001381 0.002041 -P 10.26191 1.51282 1.49597 -0.001381 0.000672 0.002041 -P 1.48329 7.29557 4.36775 0.000634 0.00016 0.005127 -P 1.45484 4.4019 7.33085 0.002561 -0.003662 0.000699 -P 7.29557 1.48329 4.36775 0.00016 0.000634 0.005127 -P 4.4019 1.45484 7.33085 -0.003662 0.002561 0.000699 -P 7.30186 4.34389 1.49582 0.000873 -0.000564 0.001078 -P 4.34389 7.30186 1.49582 -0.000564 0.000873 0.001078 -P 10.26906 4.37448 4.36787 -0.000651 -0.000194 0.005268 -P 4.37448 10.26906 4.36787 -0.000194 -0.000651 0.005268 -P 4.37848 4.37848 10.23746 0.004191 0.004191 0.001999 -P 1.47765 1.47765 4.38917 -0.001358 -0.001358 0.003342 -P 1.46325 4.39331 1.45087 -0.000196 0.001516 -0.002307 -P 4.39331 1.46325 1.45087 0.001516 -0.000196 -0.002307 -P 4.37866 4.37866 4.38977 0.003505 0.003505 0.004006 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.18960109 stress="-1.04107 2.57758 0.11073 2.57758 -1.04107 0.11073 0.11073 0.11073 3.27002" pbc="T T T" -In 8.78054 8.78054 8.25299 0.000599 0.000599 0.010094 -In 0.06168 0.06168 8.71142 -0.020403 -0.020403 0.003829 -In 0.07605 8.79762 0.05755 -0.02664 -0.009951 -0.032362 -In 8.79762 0.07605 0.05755 -0.009951 -0.02664 -0.032362 -In 0.0619 8.80294 5.74183 -0.021708 0.000327 0.064867 -In 11.67613 5.88511 8.79702 0.015315 -0.014893 -0.026354 -In 8.80294 0.0619 5.74183 0.000327 -0.021708 0.064867 -In 8.76435 5.77884 0.05641 0.016998 0.042757 -0.04948 -In 5.88511 11.67613 8.79702 -0.014893 0.015315 -0.026354 -In 5.77884 8.76435 0.05641 0.042757 0.016998 -0.04948 -In 8.75821 5.79371 5.74338 -0.016117 0.049377 0.077973 -In 5.79371 8.75821 5.74338 0.049377 -0.016117 0.077973 -In 5.79381 5.79381 8.71174 0.038212 0.038212 0.004097 -In 2.92878 8.78482 8.75997 -0.010134 -0.006601 -0.017819 -In 8.78482 2.92878 8.75997 -0.006601 -0.010134 -0.017819 -In 8.781 8.781 2.89557 -0.000317 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10.46024 10.41055 -0.017246 -0.017246 -0.002676 -P 10.32476 7.23597 7.11042 0.008468 0.01272 0.044702 -P 7.23597 10.32476 7.11042 0.01272 0.008468 0.044702 -P 7.10054 7.10054 10.41031 0.03567 0.03567 -0.003226 -P 1.47773 10.2418 7.27373 -0.014398 0.006016 0.010879 -P 1.46318 7.33494 10.23171 0.003498 -0.0056 0.00997 -P 10.2418 1.47773 7.27373 0.006016 -0.014398 0.010879 -P 10.25265 7.30789 1.45447 0.002236 0.006422 -0.045356 -P 7.33494 1.46318 10.23171 -0.0056 0.003498 0.00997 -P 7.30789 10.25265 1.45447 0.006422 0.002236 -0.045356 -P 10.25021 10.25021 4.33895 -0.010001 -0.010001 0.04611 -P 10.22901 4.39144 10.23479 0.027605 -0.011612 0.026729 -P 4.39144 10.22901 10.23479 -0.011612 0.027605 0.026729 -P 7.3108 7.3108 4.33835 0.015666 0.015666 0.044618 -P 7.32351 4.38008 7.27806 0.00546 0.01561 0.021562 -P 4.38008 7.32351 7.27806 0.01561 0.00546 0.021562 -P 1.49071 1.49071 10.23089 -0.039967 -0.039967 0.028447 -P 1.52115 10.26195 1.51862 -0.04338 0.037487 -0.1036 -P 10.26195 1.52115 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8.28361 -0.002679 -0.002679 -0.003172 -In 0.057 0.057 8.70694 -0.002095 -0.002095 0.00306 -In 0.07185 8.79023 0.03585 0.004127 0.000451 -0.002507 -In 8.79023 0.07185 0.03585 0.000451 0.004127 -0.002507 -In 0.04427 8.80563 5.75881 -0.000109 0.001815 0.002036 -In 11.68946 5.87416 8.79244 0.002074 -0.002135 0.002215 -In 8.80563 0.04427 5.75881 0.001815 -0.000109 0.002036 -In 8.7732 5.78532 0.03534 0.000366 -0.003061 -0.004392 -In 5.87416 11.68946 8.79244 -0.002135 0.002074 0.002215 -In 5.78532 8.7732 0.03534 -0.003061 0.000366 -0.004392 -In 8.75795 5.81234 5.75914 0.000303 -0.000713 0.00117 -In 5.81234 8.75795 5.75914 -0.000713 0.000303 0.00117 -In 5.79959 5.79959 8.70766 0.001012 0.001012 0.00263 -In 2.92823 8.78202 8.75544 -7.0e-5 0.000294 -0.000556 -In 8.78202 2.92823 8.75544 0.000294 -7.0e-5 -0.000556 -In 8.78185 8.78185 2.8765 0.001081 0.001081 -0.000267 -In 2.93486 0.00306 11.69528 -0.001588 -0.001304 -0.003544 -In 0.00306 2.93486 11.69528 -0.001304 -0.001588 -0.003544 -In 0.02458 0.02458 2.91118 -0.00016 -0.00016 -0.002553 -In 2.94103 0.01827 5.84738 -0.000661 -0.002321 0.000749 -In 0.01827 2.94103 5.84738 -0.002321 -0.000661 0.000749 -In 2.92148 5.85354 11.6951 0.001618 0.00138 -0.0021 -In 11.70463 5.86015 2.91225 0.000135 -0.001375 0.002496 -In 5.85354 2.92148 11.6951 0.00138 0.001618 -0.0021 -In 5.86015 11.70463 2.91225 -0.001375 0.000135 0.002496 -In 2.91584 5.83861 5.84778 -0.000522 0.000534 0.000355 -In 5.83861 2.91584 5.84778 0.000534 -0.000522 0.000355 -In 5.83171 5.83171 2.91158 -0.000378 -0.000378 -0.003314 -In 2.92851 2.92851 8.77512 -0.001222 -0.001222 0.004194 -In 2.92895 8.78219 2.94848 -0.000538 0.000677 0.000119 -In 8.78219 2.92895 2.94848 0.000677 -0.000538 0.000119 -In 2.92836 2.92836 2.90556 -0.000304 -0.000304 -0.00077 -P 8.78382 8.78382 10.66476 0.003684 0.003684 0.011835 -P 10.45598 10.45598 10.39795 -0.000863 -0.000863 -0.003773 -P 10.3222 7.2417 7.13829 -0.000239 0.000182 0.005391 -P 7.2417 10.3222 7.13829 0.000182 -0.000239 0.005391 -P 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0.00045 -0.002844 -In 8.79008 0.07222 0.03565 0.00045 0.003168 -0.002844 -In 0.04404 8.80551 5.75876 -0.000821 0.001539 0.003888 -In 11.68974 5.87392 8.79222 0.002301 -0.002234 0.001634 -In 8.80551 0.04404 5.75876 0.001539 -0.000821 0.003888 -In 8.77347 5.78513 0.03498 -0.000575 -0.00205 -0.004348 -In 5.87392 11.68974 8.79222 -0.002234 0.002301 0.001634 -In 5.78513 8.77347 0.03498 -0.00205 -0.000575 -0.004348 -In 8.75804 5.81256 5.75901 0.000905 -7.5e-5 0.003053 -In 5.81256 8.75804 5.75901 -7.5e-5 0.000905 0.003053 -In 5.79935 5.79935 8.70739 0.002034 0.002034 0.002414 -In 2.92826 8.78201 8.75518 0.000215 0.000517 -0.000353 -In 8.78201 2.92826 8.75518 0.000517 0.000215 -0.000353 -In 8.78191 8.78191 2.87592 0.001089 0.001089 0.00056 -In 2.9348 0.00277 11.69541 -0.00156 -0.000157 -0.0034 -In 0.00277 2.9348 11.69541 -0.000157 -0.00156 -0.0034 -In 0.0243 0.0243 2.91079 0.000343 0.000343 0.000666 -In 2.94089 0.01825 5.84732 -0.00079 -0.001765 0.001102 -In 0.01825 2.94089 5.84732 -0.001765 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0.004061 -In 11.69028 5.87343 8.79207 0.001394 -0.001128 0.000594 -In 8.80549 0.04369 5.75902 0.000869 -0.0014 0.004061 -In 8.77377 5.78471 0.03417 -0.000733 0.001689 -0.003454 -In 5.87343 11.69028 8.79207 -0.001128 0.001394 0.000594 -In 5.78471 8.77377 0.03417 0.001689 -0.000733 -0.003454 -In 8.75823 5.81283 5.75909 -0.000198 0.000756 0.004333 -In 5.81283 8.75823 5.75909 0.000756 -0.000198 0.004333 -In 5.7992 5.7992 8.70726 0.002162 0.002162 0.00118 -In 2.92831 8.78203 8.75481 0.000159 0.00028 -0.000788 -In 8.78203 2.92831 8.75481 0.00028 0.000159 -0.000788 -In 8.78207 8.78207 2.87522 0.000109 0.000109 -0.000283 -In 2.93458 0.00238 11.6953 -0.000695 0.001356 -0.001148 -In 0.00238 2.93458 11.6953 0.001356 -0.000695 -0.001148 -In 0.02396 0.02396 2.91034 0.000848 0.000848 0.00229 -In 2.94064 0.01807 5.84734 -0.000895 0.000717 0.001019 -In 0.01807 2.94064 5.84734 0.000717 -0.000895 0.001019 -In 2.92189 5.85412 11.69548 0.000255 -9.4e-5 -0.001787 -In 11.70457 5.85975 2.91274 0.000408 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5.78449 0.03374 -0.000553 0.003407 -0.003556 -In 5.87317 11.69056 8.79199 -0.000927 0.001357 -0.0001 -In 5.78449 8.77393 0.03374 0.003407 -0.000553 -0.003556 -In 8.75833 5.81298 5.75913 -0.000582 0.001471 0.005118 -In 5.81298 8.75833 5.75913 0.001471 -0.000582 0.005118 -In 5.79912 5.79912 8.70718 0.002092 0.002092 0.00045 -In 2.92834 8.78205 8.75462 0.000201 0.000187 -0.001398 -In 8.78205 2.92834 8.75462 0.000187 0.000201 -0.001398 -In 8.78216 8.78216 2.87485 -0.000247 -0.000247 -0.001341 -In 2.93447 0.00218 11.69525 -0.00041 0.001842 -0.0 -In 0.00218 2.93447 11.69525 0.001842 -0.00041 -0.0 -In 0.02378 0.02378 2.9101 0.000858 0.000858 0.002845 -In 2.94051 0.01798 5.84735 -0.001156 0.001882 0.001003 -In 0.01798 2.94051 5.84735 0.001882 -0.001156 0.001003 -In 2.92203 5.85432 11.69555 5.2e-5 -0.00059 -0.001369 -In 11.70456 5.85961 2.91296 0.000345 -0.000809 -0.000383 -In 5.85432 2.92203 11.69555 -0.00059 5.2e-5 -0.001369 -In 5.85961 11.70456 2.91296 -0.000809 0.000345 -0.000383 -In 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2.92883 2.95039 0.000151 -0.000465 -0.002481 -In 2.92821 2.92821 2.90509 -0.00084 -0.00084 -0.003964 -P 8.78682 8.78682 10.6728 0.010094 0.010094 0.00645 -P 10.45571 10.45571 10.39797 0.002196 0.002196 0.008822 -P 10.32124 7.24231 7.14215 -0.002892 0.001734 0.001289 -P 7.24231 10.32124 7.14215 0.001734 -0.002892 0.001289 -P 7.11066 7.11066 10.39204 0.001988 0.001988 -0.006233 -P 1.47321 10.24066 7.27787 -0.000344 -0.000401 -0.003016 -P 1.4706 7.32706 10.22462 -0.001185 -0.000299 0.001621 -P 10.24066 1.47321 7.27787 -0.000401 -0.000344 -0.003016 -P 10.25872 7.30548 1.43881 2.9e-5 -0.000496 -0.002185 -P 7.32706 1.4706 10.22462 -0.000299 -0.001185 0.001621 -P 7.30548 10.25872 1.43881 -0.000496 2.9e-5 -0.002185 -P 10.25009 10.25009 4.33347 0.000137 0.000137 0.004074 -P 10.23687 4.38608 10.22467 0.001014 0.001255 0.003047 -P 4.38608 10.23687 10.22467 0.001255 0.001014 0.003047 -P 7.31439 7.31439 4.33344 -0.001118 -0.001118 0.003401 -P 7.32313 4.38321 7.27786 -0.000371 0.000999 -0.002967 -P 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" -In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 -In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 -In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 -In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 -In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 -In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 -In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 -In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 -In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 -In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 -In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 -In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 -In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 -In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 -In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 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5.77707 0.010036 -0.020272 -0.072468 -In 5.8277 8.76011 5.77707 -0.020272 0.010036 -0.072468 -In 5.80119 5.80119 8.71194 -0.055055 -0.055055 -0.007592 -In 2.92947 8.78106 8.73814 0.016018 -0.001027 0.017495 -In 8.78106 2.92947 8.73814 -0.001027 0.016018 0.017495 -In 8.78415 8.78415 2.84823 -0.001012 -0.001012 0.064098 -In 2.92992 0.00053 11.6954 0.011812 -0.021599 -0.013095 -In 0.00053 2.92992 11.6954 -0.021599 0.011812 -0.013095 -In 0.02013 0.02013 2.90241 -0.003085 -0.003085 0.010406 -In 2.92895 0.02461 5.84923 0.025183 -0.038632 -0.010916 -In 0.02461 2.92895 5.84923 -0.038632 0.025183 -0.010916 -In 2.92806 5.85622 11.69652 0.007292 0.016224 0.005427 -In 11.70495 5.85018 2.91119 -0.006444 0.017701 0.070609 -In 5.85622 2.92806 11.69652 0.016224 0.007292 0.005427 -In 5.85018 11.70495 2.91119 0.017701 -0.006444 0.070609 -In 2.92417 5.83151 5.84546 -0.027175 0.010374 -0.005971 -In 5.83151 2.92417 5.84546 0.010374 -0.027175 -0.005971 -In 5.83978 5.83978 2.89752 -0.003033 -0.003033 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8.71209 0.025052 0.025052 0.01387 -In 2.92793 8.78425 8.75856 0.0006 0.003531 0.005315 -In 8.78425 2.92793 8.75856 0.003531 0.0006 0.005315 -In 8.781 8.781 2.88939 0.001155 0.001155 -0.015897 -In 2.93114 0.00298 11.69766 0.013716 0.012391 -0.024399 -In 0.00298 2.93114 11.69766 0.012391 0.013716 -0.024399 -In 0.01913 0.01913 2.91854 0.012121 0.012121 0.011299 -In 2.93929 0.01778 5.83815 0.001887 0.010689 0.040711 -In 0.01778 2.93929 5.83815 0.010689 0.001887 0.040711 -In 2.91506 5.85355 11.69614 -0.003063 -0.015472 -0.02716 -In 11.70439 5.86334 2.91646 0.008769 0.000442 -0.022228 -In 5.85355 2.91506 11.69614 -0.015472 -0.003063 -0.02716 -In 5.86334 11.70439 2.91646 0.000442 0.008769 -0.022228 -In 2.91569 5.84121 5.8441 0.004277 -0.008999 0.035718 -In 5.84121 2.91569 5.8441 -0.008999 0.004277 0.035718 -In 5.83419 5.83419 2.92148 -0.013517 -0.013517 0.015354 -In 2.93395 2.93395 8.75313 0.003903 0.003903 0.049024 -In 2.93908 8.77883 2.93892 0.001353 0.013312 0.022987 -In 8.77883 2.93908 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11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" -In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 -In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 -In 0.07193 8.7957 0.0521 -0.008966 -0.0052 -0.037049 -In 8.7957 0.07193 0.0521 -0.0052 -0.008966 -0.037049 -In 0.05825 8.80338 5.7519 -0.02432 0.018612 0.010823 -In 11.67834 5.88297 8.79328 0.019127 -0.018622 0.030891 -In 8.80338 0.05825 5.7519 0.018612 -0.02432 0.010823 -In 8.7672 5.78515 0.0486 0.017125 -0.004147 -0.021277 -In 5.88297 11.67834 8.79328 -0.018622 0.019127 0.030891 -In 5.78515 8.7672 0.0486 -0.004147 0.017125 -0.021277 -In 8.75522 5.8012 5.75505 0.020605 0.006438 0.00272 -In 5.8012 8.75522 5.75505 0.006438 0.020605 0.00272 -In 5.79939 5.79939 8.71198 0.007077 0.007077 0.035378 -In 2.92779 8.78427 8.75785 -0.000387 0.004238 0.020469 -In 8.78427 2.92779 8.75785 0.004238 -0.000387 0.020469 -In 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5.86206 2.91099 0.002628 0.000333 0.005439 -In 5.85018 2.91642 11.68903 0.012062 0.011221 0.00935 -In 5.86206 11.70513 2.91099 0.000333 0.002628 0.005439 -In 2.91474 5.83879 5.85044 -0.005307 0.005601 -0.000264 -In 5.83879 2.91474 5.85044 0.005601 -0.005307 -0.000264 -In 5.82989 5.82989 2.91833 0.000958 0.000958 -0.020308 -In 2.93042 2.93042 8.76503 -0.001876 -0.001876 0.002602 -In 2.93326 8.78245 2.94211 -0.001182 -0.000389 0.005956 -In 8.78245 2.93326 2.94211 -0.000389 -0.001182 0.005956 -In 2.92995 2.92995 2.90272 -0.004199 -0.004199 0.003795 -P 8.78212 8.78212 10.63899 0.001726 0.001726 0.058634 -P 10.45502 10.45502 10.40255 -0.002035 -0.002035 -0.011358 -P 10.3264 7.23834 7.1285 -0.003769 0.003259 0.005912 -P 7.23834 10.3264 7.1285 0.003259 -0.003769 0.005912 -P 7.10997 7.10997 10.40117 0.004326 0.004326 -0.008696 -P 1.47436 10.24349 7.28153 0.003101 -0.002427 -0.0072 -P 1.46315 7.33226 10.22863 0.01419 -0.005492 0.003771 -P 10.24349 1.47436 7.28153 -0.002427 0.003101 -0.0072 -P 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0.0059 -In 8.77058 5.78583 0.04061 -0.00085 -0.005771 0.001848 -In 5.87885 11.68342 8.79658 -0.00756 0.010134 -0.007342 -In 5.78583 8.77058 0.04061 -0.005771 -0.00085 0.001848 -In 8.75655 5.80516 5.76004 -0.00232 0.008002 0.001258 -In 5.80516 8.75655 5.76004 0.008002 -0.00232 0.001258 -In 5.80167 5.80167 8.7151 0.000149 0.000149 -0.013181 -In 2.92745 8.78365 8.75958 5.0e-5 -0.0026 -0.009595 -In 8.78365 2.92745 8.75958 -0.0026 5.0e-5 -0.009595 -In 8.78171 8.78171 2.88383 -0.002095 -0.002095 -0.006379 -In 2.93347 0.00577 11.69049 0.001406 -0.008318 0.009236 -In 0.00577 2.93347 11.69049 -0.008318 0.001406 0.009236 -In 0.02401 0.02401 2.91571 0.003755 0.003755 -0.010927 -In 2.94106 0.01886 5.84738 5.3e-5 -0.002412 0.0066 -In 0.01886 2.94106 5.84738 -0.002412 5.3e-5 0.0066 -In 2.91704 5.8503 11.68858 0.007333 0.011725 0.01462 -In 11.70495 5.86186 2.91108 0.005169 0.000744 0.004446 -In 5.8503 2.91704 11.68858 0.011725 0.007333 0.01462 -In 5.86186 11.70495 2.91108 0.000744 0.005169 0.004446 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0.002709 0.006369 -P 1.4795 1.4795 4.38828 -0.005906 -0.005906 0.009133 -P 1.46191 4.39258 1.44953 -0.001012 0.006951 -0.005006 -P 4.39258 1.46191 1.44953 0.006951 -0.001012 -0.005006 -P 4.37661 4.37661 4.39401 0.006995 0.006995 -0.003371 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.00941855 stress="2.28226 2.28067 0.51647 2.28067 2.28226 0.51647 0.51647 0.51647 6.97991" pbc="T T T" -In 10.43555 10.43555 10.54874 0.023965 0.023965 0.00547 -In 10.43555 7.12573 7.01254 0.011658 -0.028438 -0.024283 -In 7.12573 10.43555 7.01254 -0.028438 0.011658 -0.024283 -In 7.12573 7.12573 10.54874 -0.022517 -0.022517 0.009985 -In 1.4571 10.21025 7.30982 -0.016193 0.040128 -0.044822 -In 1.4571 7.35102 10.25145 -0.010938 -0.049043 0.017516 -In 10.21025 1.4571 7.30982 0.040128 -0.016193 -0.044822 -In 10.24564 7.31564 1.48109 -0.002947 -0.009952 -0.058964 -In 7.35102 1.4571 10.25145 -0.049043 -0.010938 0.017516 -In 7.31564 10.24564 1.48109 -0.009952 -0.002947 -0.058964 -In 10.24564 10.24564 4.37267 0.017913 0.017913 0.142283 -In 10.21025 4.39666 10.25145 0.123387 -0.003143 0.103998 -In 4.39666 10.21025 10.25145 -0.003143 0.123387 0.103998 -In 7.31564 7.31564 4.37267 -0.024806 -0.024806 0.141366 -In 7.35102 4.39666 7.30982 -0.122423 -0.000126 -0.125259 -In 4.39666 7.35102 7.30982 -0.000126 -0.122423 -0.125259 -In 1.45551 1.45551 10.23264 -0.004558 -0.004558 0.03231 -In 1.55482 10.26365 1.56242 -0.089907 0.024207 -0.15479 -In 10.26365 1.55482 1.56242 0.024207 -0.089907 -0.15479 -In 1.55482 7.29763 4.29134 -0.35541 -0.311333 0.596265 -In 1.45551 4.39825 7.32864 -0.003776 -0.031422 -0.048073 -In 7.29763 1.55482 4.29134 -0.311333 -0.35541 0.596265 -In 4.39825 1.45551 7.32864 -0.031422 -0.003776 -0.048073 -In 7.29763 4.29894 1.56242 -0.372494 0.415185 -0.466567 -In 4.29894 7.29763 1.56242 0.415185 -0.372494 -0.466567 -In 10.26365 4.29894 4.29134 0.55941 0.562565 0.816927 -In 4.29894 10.26365 4.29134 0.562565 0.55941 0.816927 -In 4.39825 4.39825 10.23264 -0.018583 -0.018583 0.036842 -In 1.46022 1.46022 4.39082 0.21026 0.21026 0.21786 -In 1.46022 4.39353 1.46294 0.050046 0.007609 -0.064465 -In 4.39353 1.46022 1.46294 0.007609 0.050046 -0.064465 -In 4.39353 4.39353 4.39082 -0.15292 -0.15292 0.210671 -P 8.78064 8.78064 9.80924 0.008499 0.008499 -0.049197 -P 8.78064 8.78064 7.75204 0.005115 0.005115 0.068442 -P 11.69201 11.69201 8.76463 0.003814 0.003814 0.033697 -P 0.11436 8.78696 0.13743 -0.022708 -0.003075 0.001405 -P 8.78696 0.11436 0.13743 -0.003075 -0.022708 0.001405 -P 0.11436 8.77432 5.71633 -0.046867 0.003517 0.050902 -P 11.69201 5.86926 8.79665 0.010364 0.000824 -0.004324 -P 8.77432 0.11436 5.71633 0.003517 -0.046867 0.050902 -P 8.77432 5.7394 0.13743 0.004798 0.045181 -0.024976 -P 5.86926 11.69201 8.79665 0.000824 0.010364 -0.004324 -P 5.7394 8.77432 0.13743 0.045181 0.004798 -0.024976 -P 8.78696 5.7394 5.71633 -0.000262 0.077711 0.084792 -P 5.7394 8.78696 5.71633 0.077711 -0.000262 0.084792 -P 5.86926 5.86926 8.76463 -0.009959 -0.009959 0.022381 -P 2.93393 8.78064 8.78064 -0.080345 0.00289 0.006851 -P 8.78064 2.93393 8.78064 0.00289 -0.080345 0.006851 -P 8.78064 8.78064 2.93461 0.004288 0.004288 -0.091491 -P 2.92973 0.00707 0.00313 0.059722 -0.099442 -0.070792 -P 0.00707 2.92973 0.00313 -0.099442 0.059722 -0.070792 -P 0.02101 0.02101 2.95715 -0.099311 -0.099311 -0.198125 -P 2.91611 11.70054 5.85982 0.036981 0.058248 0.003964 -P 11.70054 2.91611 5.85982 0.058248 0.036981 0.003964 -P 2.91611 5.86074 11.70146 0.021026 -0.034004 0.026044 -P 0.005 5.84876 2.94106 0.088937 -0.063197 -0.2343 -P 5.86074 2.91611 11.70146 -0.034004 0.021026 0.026044 -P 5.84876 0.005 2.94106 -0.063197 0.088937 -0.2343 -P 2.92973 5.84669 5.85063 0.026477 0.055156 0.123435 -P 5.84669 2.92973 5.85063 0.055156 0.026477 0.123435 -P 5.83275 5.83275 2.95715 0.095247 0.095247 -0.240262 -P 2.92283 2.92283 8.78267 0.034819 0.034819 -0.003862 -P 2.98026 8.7643 2.98433 -0.651009 0.125602 -0.705355 -P 8.7643 2.98026 2.98433 0.125602 -0.651009 -0.705355 -P 2.93487 2.93487 2.92187 -0.074438 -0.074438 0.051373 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29177828 stress="1.76991 -0.01285 -0.00641 -0.01285 1.76991 -0.00641 -0.00641 -0.00641 6.86251" pbc="T T T" -In 10.43666 10.43666 10.53776 0.005069 0.005069 -0.006797 -In 10.4349 7.12706 7.03383 0.007843 -0.006181 0.005474 -In 7.12706 10.4349 7.03383 -0.006181 0.007843 0.005474 -In 7.12717 7.12717 10.53065 -0.006608 -0.006608 -0.00314 -In 1.45653 10.22145 7.31491 0.008063 0.00508 -0.005935 -In 1.45738 7.34129 10.2508 0.009021 -0.003204 0.007472 -In 10.22145 1.45653 7.31491 0.00508 0.008063 -0.005935 -In 10.24661 7.31584 1.47522 0.012597 -0.017102 0.00605 -In 7.34129 1.45738 10.2508 -0.003204 0.009021 0.007472 -In 7.31584 10.24661 1.47522 -0.017102 0.012597 0.00605 -In 10.24896 10.24896 4.37874 0.003144 0.003144 0.008787 -In 10.2236 4.39518 10.25245 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1.47427 4.38008 1.44512 -0.005784 0.007998 -0.003108 -In 4.38008 1.47427 1.44512 0.007998 -0.005784 -0.003108 -In 4.37702 4.37702 4.4114 0.007349 0.007349 0.007747 -P 8.78244 8.78244 9.81094 0.002213 0.002213 -0.006626 -P 8.78261 8.78261 7.75809 0.004687 0.004687 0.016864 -P 11.69728 11.69728 8.77235 0.009681 0.009681 -0.016953 -P 0.10095 8.78019 0.11754 0.000667 -0.005798 -0.010223 -P 8.78019 0.10095 0.11754 -0.005798 0.000667 -0.010223 -P 0.09744 8.78294 5.7428 0.00364 0.001909 0.010784 -P 11.69782 5.86394 8.79623 0.007887 -0.007137 0.012155 -P 8.78294 0.09744 5.7428 0.001909 0.00364 0.010784 -P 8.78262 5.75616 0.1135 0.001862 -0.002804 -0.005086 -P 5.86394 11.69782 8.79623 -0.007137 0.007887 0.012155 -P 5.75616 8.78262 0.1135 -0.002804 0.001862 -0.005086 -P 8.77731 5.75775 5.7455 -0.001527 -0.004376 0.006033 -P 5.75775 8.77731 5.7455 -0.004376 -0.001527 0.006033 -P 5.86255 5.86255 8.7708 -0.00362 -0.00362 -0.014273 -P 2.92817 8.78112 8.78246 -0.003082 -0.00024 -0.0031 -P 8.78112 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0.000845 -0.00065 -0.001306 -In 7.28567 1.52355 4.34709 0.00068 -0.00443 0.001125 -In 4.39054 1.46224 7.34114 -0.00065 0.000845 -0.001306 -In 7.28513 4.33277 1.51222 0.001717 0.003994 0.000422 -In 4.33277 7.28513 1.51222 0.003994 0.001717 0.000422 -In 10.27926 4.33556 4.34897 -0.005314 0.000469 -0.002778 -In 4.33556 10.27926 4.34897 0.000469 -0.005314 -0.002778 -In 4.3914 4.3914 10.22856 0.001088 0.001088 0.000518 -In 1.47542 1.47542 4.41313 0.001935 0.001935 -0.006864 -In 1.47403 4.38041 1.44433 0.002511 -0.001464 0.011101 -In 4.38041 1.47403 1.44433 -0.001464 0.002511 0.011101 -In 4.37894 4.37894 4.41319 -0.001677 -0.001677 -0.006246 -P 8.78222 8.78222 9.81237 0.007074 0.007074 0.010325 -P 8.78456 8.78456 7.76021 0.006827 0.006827 -0.008352 -P 11.69997 11.69997 8.76868 0.005149 0.005149 -0.00254 -P 0.0993 8.77753 0.11372 -0.005101 0.002485 -0.004331 -P 8.77753 0.0993 0.11372 0.002485 -0.005101 -0.004331 -P 0.09731 8.78411 5.74696 -0.005246 -0.001335 0.001044 -P 11.70051 5.86134 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7.33977 10.25201 -0.003209 -0.004396 0.003427 -In 10.22329 1.46025 7.31384 0.002282 -0.001809 -0.002502 -In 10.25003 7.31153 1.47807 -0.004662 0.003666 0.0047 -In 7.33977 1.46141 10.25201 -0.004396 -0.003209 0.003427 -In 7.31153 10.25003 1.47807 0.003666 -0.004662 0.0047 -In 10.25021 10.25021 4.37963 -0.005098 -0.005098 -0.003469 -In 10.22281 4.39263 10.2524 0.003921 0.004252 0.003271 -In 4.39263 10.22281 10.2524 0.004252 0.003921 0.003271 -In 7.31198 7.31198 4.37838 0.00548 0.00548 -0.0004 -In 7.33789 4.3924 7.31353 -0.003837 0.00383 -0.002989 -In 4.3924 7.33789 7.31353 0.00383 -0.003837 -0.002989 -In 1.46085 1.46085 10.23114 0.003587 0.003587 -0.003204 -In 1.52362 10.27468 1.5158 -0.005159 0.003495 0.000243 -In 10.27468 1.52362 1.5158 0.003495 -0.005159 0.000243 -In 1.52326 7.28609 4.34727 -0.003632 -0.001687 -0.000807 -In 1.46232 4.39062 7.34089 0.000498 -0.001079 -0.00156 -In 7.28609 1.52326 4.34727 -0.001687 -0.003632 -0.000807 -In 4.39062 1.46232 7.34089 -0.001079 0.000498 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0.003048 -0.00134 -In 7.33929 1.46201 10.25243 -0.004399 -0.005062 0.005128 -In 7.31152 10.2499 1.47915 0.003048 -0.001555 -0.00134 -In 10.24998 10.24998 4.37915 -0.005159 -0.005159 0.002683 -In 10.22288 4.39231 10.2526 0.004043 0.005086 0.004264 -In 4.39231 10.22288 10.2526 0.005086 0.004043 0.004264 -In 7.31192 7.31192 4.37804 0.005213 0.005213 0.003548 -In 7.33793 4.39207 7.31298 -0.004356 0.003183 -0.001402 -In 4.39207 7.33793 7.31298 0.003183 -0.004356 -0.001402 -In 1.46134 1.46134 10.23104 0.002461 0.002461 -0.001804 -In 1.52253 10.27452 1.51526 -0.004522 0.004479 -0.002789 -In 10.27452 1.52253 1.51526 0.004479 -0.004522 -0.002789 -In 1.52244 7.28673 4.34753 -0.002783 -0.001623 -0.002746 -In 1.46251 4.39069 7.3403 0.001168 -0.000201 -0.003776 -In 7.28673 1.52244 4.34753 -0.001623 -0.002783 -0.002746 -In 4.39069 1.46251 7.3403 -0.000201 0.001168 -0.003776 -In 7.28644 4.33368 1.51244 0.000483 6.3e-5 0.001796 -In 4.33368 7.28644 1.51244 6.3e-5 0.000483 0.001796 -In 10.27728 4.33566 4.3484 -0.000556 -0.00095 -0.001975 -In 4.33566 10.27728 4.3484 -0.00095 -0.000556 -0.001975 -In 4.39155 4.39155 10.22941 -0.001054 -0.001054 0.00027 -In 1.47528 1.47528 4.41258 -0.000772 -0.000772 -0.003621 -In 1.47439 4.38017 1.4461 -0.000527 0.000264 0.003945 -In 4.38017 1.47439 1.4461 0.000264 -0.000527 0.003945 -In 4.37933 4.37933 4.4123 0.000516 0.000516 -0.002918 -P 8.78209 8.78209 9.81348 0.00197 0.00197 -0.017393 -P 8.78599 8.78599 7.7598 0.008525 0.008525 0.017394 -P 11.70088 11.70088 8.76738 0.002464 0.002464 0.004343 -P 0.09806 8.77708 0.11297 -0.000733 0.001162 -0.003653 -P 8.77708 0.09806 0.11297 0.001162 -0.000733 -0.003653 -P 0.0965 8.78424 5.74772 -0.004175 0.000415 0.001147 -P 11.70114 5.86063 8.80015 0.002214 -0.001179 0.00051 -P 8.78424 0.0965 5.74772 0.000415 -0.004175 0.001147 -P 8.78442 5.75778 0.11077 -0.000137 0.000724 -0.002148 -P 5.86063 11.70114 8.80015 -0.001179 0.002214 0.00051 -P 5.75778 8.78442 0.11077 0.000724 -0.000137 -0.002148 -P 8.7763 5.7587 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0.00165 0.001892 -P 2.92978 8.7815 2.93163 0.000665 -0.002986 0.002394 -P 8.7815 2.92978 2.93163 -0.002986 0.000665 0.002394 -P 2.92727 2.92727 2.92829 -0.00036 -0.00036 0.003431 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2936992 stress="1.80078 -0.00984 0.00195 -0.00984 1.80078 0.00195 0.00195 0.00195 6.8425" pbc="T T T" -In 10.4388 10.4388 10.53162 0.001487 0.001487 -0.008011 -In 10.43675 7.125 7.03997 -0.003656 -0.002881 -0.0 -In 7.125 10.43675 7.03997 -0.002881 -0.003656 -0.0 -In 7.12474 7.12474 10.52661 -0.002854 -0.002854 -0.003561 -In 1.46122 10.22353 7.31311 -0.005176 0.004726 -0.002666 -In 1.46221 7.33913 10.25257 -0.005801 -0.004324 0.005612 -In 10.22353 1.46122 7.31311 0.004726 -0.005176 -0.002666 -In 10.24986 7.31151 1.47952 -0.000478 0.002835 -0.003578 -In 7.33913 1.46221 10.25257 -0.004324 -0.005801 0.005612 -In 7.31151 10.24986 1.47952 0.002835 -0.000478 -0.003578 -In 10.2499 10.2499 4.37898 -0.00516 -0.00516 0.004876 -In 10.2229 4.3922 10.25267 0.004071 0.005434 0.004545 -In 4.3922 10.2229 10.25267 0.005434 0.004071 0.004545 -In 7.3119 7.3119 4.37793 0.005157 0.005157 0.004985 -In 7.33794 4.39197 7.31279 -0.004537 0.003059 -0.000759 -In 4.39197 7.33794 7.31279 0.003059 -0.004537 -0.000759 -In 1.46151 1.46151 10.23101 0.00198 0.00198 -0.001328 -In 1.52217 10.27447 1.51508 -0.004032 0.004876 -0.003644 -In 10.27447 1.52217 1.51508 0.004876 -0.004032 -0.003644 -In 1.52217 7.28695 4.34762 -0.002316 -0.001752 -0.003458 -In 1.46257 4.39072 7.3401 0.001358 6.0e-5 -0.004403 -In 7.28695 1.52217 4.34762 -0.001752 -0.002316 -0.003458 -In 4.39072 1.46257 7.3401 6.0e-5 0.001358 -0.004403 -In 7.28673 4.33391 1.51249 0.0002 -0.001244 0.002219 -In 4.33391 7.28673 1.51249 -0.001244 0.0002 0.002219 -In 10.27681 4.33568 4.34824 0.000813 -0.001291 -0.001338 -In 4.33568 10.27681 4.34824 -0.001291 0.000813 -0.001338 -In 4.39159 4.39159 10.2296 -0.001797 -0.001797 0.00033 -In 1.47527 1.47527 4.4124 -0.00185 -0.00185 -0.002333 -In 1.47448 4.38011 1.44658 -0.001516 0.000703 0.001509 -In 4.38011 1.47448 1.44658 0.000703 -0.001516 0.001509 -In 4.3794 4.3794 4.41206 0.001359 0.001359 -0.001715 -P 8.78223 8.78223 9.81386 -0.00343 -0.00343 -0.028046 -P 8.78636 8.78636 7.75958 0.008921 0.008921 0.028356 -P 11.70114 11.70114 8.76707 0.001141 0.001141 0.006714 -P 0.09776 8.77701 0.11274 0.000587 0.000448 -0.002536 -P 8.77701 0.09776 0.11274 0.000448 0.000587 -0.002536 -P 0.09628 8.78426 5.7479 -0.003464 0.000827 0.00085 -P 11.70129 5.86046 8.80025 0.002225 -0.001042 0.00043 -P 8.78426 0.09628 5.7479 0.000827 -0.003464 0.00085 -P 8.7845 5.75795 0.11076 -0.000129 0.000735 -0.002976 -P 5.86046 11.70129 8.80025 -0.001042 0.002225 0.00043 -P 5.75795 8.7845 0.11076 0.000735 -0.000129 -0.002976 -P 8.77622 5.75886 5.74833 0.004602 0.00165 0.003048 -P 5.75886 8.77622 5.74833 0.00165 0.004602 0.003048 -P 5.85968 5.85968 8.7664 0.000818 0.000818 0.003169 -P 2.92688 8.7814 8.78242 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7.31227 7.31227 4.37804 0.001249 0.001249 0.007244 -In 7.3376 4.39193 7.31226 -0.002114 0.000954 0.00147 -In 4.39193 7.3376 7.31226 0.000954 -0.002114 0.00147 -In 1.46209 1.46209 10.23081 0.001578 0.001578 -0.00059 -In 1.52091 10.27473 1.51432 0.001515 0.000356 -0.002488 -In 10.27473 1.52091 1.51432 0.000356 0.001515 -0.002488 -In 1.52128 7.28737 4.34758 -0.001424 -0.000381 -0.000459 -In 1.46284 4.39078 7.33924 0.002212 0.000416 -0.002672 -In 7.28737 1.52128 4.34758 -0.000381 -0.001424 -0.000459 -In 4.39078 1.46284 7.33924 0.000416 0.002212 -0.002672 -In 7.2875 4.33441 1.5128 -0.000889 -0.002718 0.000157 -In 4.33441 7.2875 1.5128 -0.002718 -0.000889 0.000157 -In 10.27568 4.33563 4.34773 0.002059 -0.001299 0.001311 -In 4.33563 10.27568 4.34773 -0.001299 0.002059 0.001311 -In 4.39156 4.39156 10.2301 -0.001952 -0.001952 0.000358 -In 1.47509 1.47509 4.41174 -0.003873 -0.003873 0.001473 -In 1.47461 4.38 1.44793 -0.003383 0.002123 -0.003042 -In 4.38 1.47461 1.44793 0.002123 -0.003383 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energy=-312.29382105 stress="1.7872 0.00061 0.01786 0.00061 1.7872 0.01787 0.01786 0.01787 6.93906" pbc="T T T" -In 10.43864 10.43864 10.53043 0.003952 0.003952 -0.006337 -In 10.43659 7.12473 7.04073 -0.00334 -0.001194 -8.9e-5 -In 7.12473 10.43659 7.04073 -0.001194 -0.00334 -8.9e-5 -In 7.12396 7.12396 10.52602 0.006624 0.006624 -0.000171 -In 1.46139 10.22397 7.31253 -0.002844 0.002397 0.000351 -In 1.46225 7.3385 10.25325 -0.002095 -0.001872 0.002288 -In 10.22397 1.46139 7.31253 0.002397 -0.002844 0.000351 -In 10.24973 7.31169 1.48005 0.000362 0.002486 -0.007027 -In 7.3385 1.46225 10.25325 -0.001872 -0.002095 0.002288 -In 7.31169 10.24973 1.48005 0.002486 0.000362 -0.007027 -In 10.24938 10.24938 4.37896 -0.001406 -0.001406 0.006999 -In 10.22322 4.39233 10.25313 0.002797 0.000434 0.002063 -In 4.39233 10.22322 10.25313 0.000434 0.002797 0.002063 -In 7.31221 7.31221 4.37802 0.001813 0.001813 0.006846 -In 7.33766 4.39194 7.31235 -0.00245 0.001312 0.001236 -In 4.39194 7.33766 7.31235 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10.549 -0.008897 -0.008897 0.008958 -In 10.43611 7.12436 7.01136 -0.00404 0.026546 0.050772 -In 7.12436 10.43611 7.01136 0.026546 -0.00404 0.050772 -In 7.12464 7.12464 10.54922 0.019406 0.019406 -0.021624 -In 1.45632 10.21219 7.30766 -0.011142 0.025231 0.001123 -In 1.45657 7.34865 10.2523 -0.014364 -0.022246 0.023786 -In 10.21219 1.45632 7.30766 0.025231 -0.011142 0.001123 -In 10.2455 7.31516 1.47825 -0.005199 0.010703 -0.03731 -In 7.34865 1.45657 10.2523 -0.022246 -0.014364 0.023786 -In 7.31516 10.2455 1.47825 0.010703 -0.005199 -0.03731 -In 10.2465 10.2465 4.37953 0.002861 0.002861 0.0302 -In 10.21621 4.39651 10.25647 0.046343 -9.8e-5 0.029375 -In 4.39651 10.21621 10.25647 -9.8e-5 0.046343 0.029375 -In 7.31444 7.31444 4.37949 0.011886 0.011886 0.019822 -In 7.34511 4.39665 7.30378 -0.041217 -0.00681 -0.004899 -In 4.39665 7.34511 7.30378 -0.00681 -0.041217 -0.004899 -In 1.45529 1.45529 10.2342 0.01783 0.01783 0.021995 -In 1.55048 10.26482 1.55495 -0.13973 0.103889 -0.177026 -In 10.26482 1.55048 1.55495 0.103889 -0.13973 -0.177026 -In 1.53768 7.28261 4.3201 -0.103834 -0.074716 0.186155 -In 1.45533 4.39673 7.32632 0.01365 -0.033697 0.030302 -In 7.28261 1.53768 4.3201 -0.074716 -0.103834 0.186155 -In 4.39673 1.45533 7.32632 -0.033697 0.01365 0.030302 -In 7.27966 4.31897 1.53991 -0.086895 0.126004 -0.176321 -In 4.31897 7.27966 1.53991 0.126004 -0.086895 -0.176321 -In 10.29064 4.32608 4.33075 0.012609 0.073422 0.134366 -In 4.32608 10.29064 4.33075 0.073422 0.012609 0.134366 -In 4.39735 4.39735 10.23441 -0.030515 -0.030515 0.016214 -In 1.47037 1.47037 4.40133 0.049856 0.049856 0.038413 -In 1.46264 4.3939 1.45983 0.045243 -0.042927 -0.060179 -In 4.3939 1.46264 1.45983 -0.042927 0.045243 -0.060179 -In 4.38616 4.38616 4.40098 -0.052659 -0.052659 0.051986 -P 8.78105 8.78105 9.80686 -0.000922 -0.000922 0.045734 -P 8.78088 8.78088 7.75534 0.003836 0.003836 -0.039062 -P 11.6922 11.6922 8.76626 0.012389 0.012389 -0.005199 -P 0.11326 8.78681 0.1375 -0.045648 -0.022996 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1.46311 4.39084 7.33867 0.001537 -0.000317 4.4e-5 -In 7.28748 1.52081 4.34748 -0.000417 -0.000773 0.001652 -In 4.39084 1.46311 7.33867 -0.000317 0.001537 4.4e-5 -In 7.28775 4.33441 1.51297 -0.001334 -0.000835 -0.001936 -In 4.33441 7.28775 1.51297 -0.000835 -0.001334 -0.001936 -In 10.27537 4.33551 4.3476 0.000368 -0.001112 0.001013 -In 4.33551 10.27537 4.3476 -0.001112 0.000368 0.001013 -In 4.39139 4.39139 10.23032 -0.000216 -0.000216 -0.000273 -In 1.47475 1.47475 4.41155 -0.002273 -0.002273 0.000865 -In 1.47442 4.38011 1.44829 -0.002332 0.002213 -0.000954 -In 4.38011 1.47442 1.44829 0.002213 -0.002332 -0.000954 -In 4.37999 4.37999 4.41107 0.001557 0.001557 0.00116 -P 8.78133 8.78133 9.81349 0.001525 0.001525 -0.002131 -P 8.78961 8.78961 7.76059 0.014455 0.014455 0.00308 -P 11.70219 11.70219 8.7672 0.001182 0.001182 -0.000398 -P 0.09676 8.77685 0.11166 0.000387 0.002717 -0.000608 -P 8.77685 0.09676 0.11166 0.002717 0.000387 -0.000608 -P 0.095 8.78437 5.74869 0.002616 -0.002587 0.001061 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4.3808 1.45071 -0.000354 0.00077 -0.005447 -In 4.3808 1.47353 1.45071 0.00077 -0.000354 -0.005447 -In 4.38119 4.38119 4.4096 0.001284 0.001284 0.004039 -P 8.77921 8.77921 9.81478 -0.001705 -0.001705 -0.045765 -P 8.80483 8.80483 7.75962 0.038917 0.038917 0.044584 -P 11.70402 11.70402 8.76693 -0.004403 -0.004403 0.001681 -P 0.09613 8.77769 0.10904 0.002956 -0.000714 0.006304 -P 8.77769 0.09613 0.10904 -0.000714 0.002956 0.006304 -P 0.09438 8.78332 5.75131 0.00463 -0.003182 -0.007876 -P 11.70402 5.85757 8.80105 -0.004723 0.004028 -0.004453 -P 8.78332 0.09438 5.75131 -0.003182 0.00463 -0.007876 -P 8.7846 5.75872 0.10921 -0.002726 -0.002093 0.004532 -P 5.85757 11.70402 8.80105 0.004028 -0.004723 -0.004453 -P 5.75872 8.7846 0.10921 -0.002093 -0.002726 0.004532 -P 8.77641 5.75871 5.75063 -0.000745 -0.004442 -0.004081 -P 5.75871 8.77641 5.75063 -0.004442 -0.000745 -0.004081 -P 5.85741 5.85741 8.76589 -0.000654 -0.000654 -0.000451 -P 2.92694 8.78081 8.78343 3.2e-5 0.001463 0.001914 -P 8.78081 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4.38116 4.38116 4.40958 0.001591 0.001591 0.00438 -P 8.7792 8.7792 9.81483 -0.001671 -0.001671 -0.048295 -P 8.80499 8.80499 7.75953 0.039192 0.039192 0.047288 -P 11.70401 11.70401 8.76689 -0.004515 -0.004515 0.002197 -P 0.09616 8.77769 0.109 0.002783 -0.000709 0.006903 -P 8.77769 0.09616 0.109 -0.000709 0.002783 0.006903 -P 0.0944 8.78332 5.75135 0.004672 -0.003295 -0.008603 -P 11.70402 5.85755 8.8011 -0.004995 0.004411 -0.005143 -P 8.78332 0.0944 5.75135 -0.003295 0.004672 -0.008603 -P 8.78461 5.75867 0.10917 -0.003049 -0.001768 0.005014 -P 5.85755 11.70402 8.8011 0.004411 -0.004995 -0.005143 -P 5.75867 8.78461 0.10917 -0.001768 -0.003049 0.005014 -P 8.77638 5.75871 5.75065 -0.000471 -0.004602 -0.004387 -P 5.75871 8.77638 5.75065 -0.004602 -0.000471 -0.004387 -P 5.8574 5.8574 8.76587 -0.000598 -0.000598 -0.000217 -P 2.92694 8.78083 8.78344 8.2e-5 0.001317 0.001926 -P 8.78083 2.92694 8.78344 0.001317 8.2e-5 0.001926 -P 8.78078 8.78078 2.92985 0.001572 0.001572 -0.003429 -P 2.931 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energy=-312.29500574 stress="1.81235 0.02046 0.01899 0.02046 1.81235 0.01899 0.01899 0.01899 6.85216" pbc="T T T" -In 10.43763 10.43763 10.52551 -0.001632 -0.001632 -0.004595 -In 10.43517 7.12249 7.04332 -0.000532 -0.010673 0.005253 -In 7.12249 10.43517 7.04332 -0.010673 -0.000532 0.005253 -In 7.12135 7.12135 10.52536 -0.002428 -0.002428 -0.002403 -In 1.46207 10.2238 7.31312 -0.005889 0.004637 -0.002036 -In 1.46302 7.33735 10.2539 -0.000602 -0.004742 0.002586 -In 10.2238 1.46207 7.31312 0.004637 -0.005889 -0.002036 -In 10.24834 7.31381 1.47791 0.003248 -0.001982 -0.007667 -In 7.33735 1.46302 10.2539 -0.004742 -0.000602 0.002586 -In 7.31381 10.24834 1.47791 -0.001982 0.003248 -0.007667 -In 10.24787 10.24787 4.38181 0.003613 0.003613 0.011258 -In 10.22438 4.39124 10.25394 0.003958 -1.7e-5 0.002009 -In 4.39124 10.22438 10.25394 -1.7e-5 0.003958 0.002009 -In 7.31391 7.31391 4.38104 -0.005227 -0.005227 0.006422 -In 7.33734 4.3903 7.31332 -0.006002 0.001352 -0.002508 -In 4.3903 7.33734 7.31332 0.001352 -0.006002 -0.002508 -In 1.4643 1.4643 10.22987 -0.000599 -0.000599 -0.000345 -In 1.51924 10.27577 1.51279 0.006345 -0.007097 -0.002641 -In 10.27577 1.51924 1.51279 -0.007097 0.006345 -0.002641 -In 1.5189 7.28753 4.34687 -0.002729 0.002172 0.00454 -In 1.46366 4.3907 7.33651 0.003316 0.003179 -0.001856 -In 7.28753 1.5189 4.34687 0.002172 -0.002729 0.00454 -In 4.3907 1.46366 7.33651 0.003179 0.003316 -0.001856 -In 7.28797 4.33475 1.51357 0.000579 -9.3e-5 -0.003474 -In 4.33475 7.28797 1.51357 -9.3e-5 0.000579 -0.003474 -In 10.27426 4.3343 4.34677 -0.000393 0.003171 0.005529 -In 4.3343 10.27426 4.34677 0.003171 -0.000393 0.005529 -In 4.39054 4.39054 10.23143 -0.000193 -0.000193 0.001222 -In 1.47357 1.47357 4.41009 -0.003291 -0.003291 0.007427 -In 1.47371 4.38065 1.4507 -0.002108 0.002329 -0.007887 -In 4.38065 1.47371 1.4507 0.002329 -0.002108 -0.007887 -In 4.38096 4.38096 4.40951 0.003234 0.003234 0.006628 -P 8.77904 8.77904 9.81368 -0.002736 -0.002736 -0.01246 -P 8.80786 8.80786 7.76029 0.044239 0.044239 0.0134 -P 11.70378 11.70378 8.7666 -0.004299 -0.004299 0.005056 -P 0.09653 8.77767 0.10889 0.000479 -0.00097 0.008913 -P 8.77767 0.09653 0.10889 -0.00097 0.000479 0.008913 -P 0.09471 8.78314 5.75148 0.002018 -0.004219 -0.010576 -P 11.70392 5.85745 8.8014 -0.005028 0.005833 -0.007838 -P 8.78314 0.09471 5.75148 -0.004219 0.002018 -0.010576 -P 8.78467 5.75819 0.10905 -0.004616 0.002305 0.006496 -P 5.85745 11.70392 8.8014 0.005833 -0.005028 -0.007838 -P 5.75819 8.78467 0.10905 0.002305 -0.004616 0.006496 -P 8.77612 5.75852 5.75065 0.000117 -0.004354 -0.004445 -P 5.75852 8.77612 5.75065 -0.004354 0.000117 -0.004445 -P 5.85727 5.85727 8.7657 -0.000466 -0.000466 0.000146 -P 2.92687 8.78106 8.78355 0.00042 -0.000136 0.001365 -P 8.78106 2.92687 8.78355 -0.000136 0.00042 0.001365 -P 8.78075 8.78075 2.92995 0.00249 0.00249 -0.005201 -P 2.93128 0.00883 -0.01353 -0.001202 0.001453 0.000485 -P 0.00883 2.93128 -0.01353 0.001453 -0.001202 0.000485 -P 0.01882 0.01882 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10.43787 10.52669 -0.01206 -0.01206 -0.010873 -In 10.43489 7.12154 7.04303 -0.008342 -0.004701 0.005398 -In 7.12154 10.43489 7.04303 -0.004701 -0.008342 0.005398 -In 7.1204 7.1204 10.52624 0.006836 0.006836 -0.008172 -In 1.46225 10.2226 7.31396 -0.013876 0.013655 -0.009391 -In 1.46326 7.3382 10.25269 -0.004525 -0.012497 0.012161 -In 10.2226 1.46225 7.31396 0.013655 -0.013876 -0.009391 -In 10.24815 7.31361 1.47773 0.006278 -0.002278 -0.010942 -In 7.3382 1.46326 10.25269 -0.012497 -0.004525 0.012161 -In 7.31361 10.24815 1.47773 -0.002278 0.006278 -0.010942 -In 10.2482 10.2482 4.38167 0.00373 0.00373 0.019445 -In 10.22357 4.3911 10.25311 0.011895 0.002139 0.010016 -In 4.3911 10.22357 10.25311 0.002139 0.011895 0.010016 -In 7.3138 7.3138 4.38022 -0.006781 -0.006781 0.014446 -In 7.33816 4.38892 7.31424 -0.015617 0.010032 -0.010522 -In 4.38892 7.33816 7.31424 0.010032 -0.015617 -0.010522 -In 1.46369 1.46369 10.22998 0.001242 0.001242 -0.000219 -In 1.51945 10.27591 1.51347 0.009309 -0.010658 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energy=-312.28485728 stress="1.637 0.04393 0.07502 0.04393 1.637 0.07502 0.07502 0.07502 7.32315" pbc="T T T" -In 10.43606 10.43606 10.54483 -0.005304 -0.005304 -0.042987 -In 10.43486 7.12759 7.02517 -0.010963 0.003023 0.040424 -In 7.12759 10.43486 7.02517 0.003023 -0.010963 0.040424 -In 7.12665 7.12665 10.53933 0.012275 0.012275 -0.047375 -In 1.45534 10.21756 7.31119 0.008338 0.021101 0.022986 -In 1.45543 7.34425 10.25332 0.014078 -0.016253 -0.0218 -In 10.21756 1.45534 7.31119 0.021101 0.008338 0.022986 -In 10.2449 7.31747 1.47354 0.010215 -0.010991 0.016301 -In 7.34425 1.45543 10.25332 -0.016253 0.014078 -0.0218 -In 7.31747 10.2449 1.47354 -0.010991 0.010215 0.016301 -In 10.24747 10.24747 4.38053 0.009399 0.009399 -0.013751 -In 10.2223 4.39617 10.25631 0.004409 -0.006149 -0.027729 -In 4.39617 10.2223 10.25631 -0.006149 0.004409 -0.027729 -In 7.31628 7.31628 4.38001 -0.009759 -0.009759 -0.004594 -In 7.33909 4.39588 7.30873 -0.009163 0.002685 0.030216 -In 4.39588 7.33909 7.30873 0.002685 -0.009163 0.030216 -In 1.4596 1.4596 10.234 0.003107 0.003107 -0.029842 -In 1.52931 10.27875 1.52701 0.015629 -0.038413 -0.001097 -In 10.27875 1.52931 1.52701 -0.038413 0.015629 -0.001097 -In 1.52566 7.27759 4.34366 0.009518 0.033165 -0.001275 -In 1.45999 4.39156 7.33661 0.010988 -0.002352 0.033396 -In 7.27759 1.52566 4.34366 0.033165 0.009518 -0.001275 -In 4.39156 1.45999 7.33661 -0.002352 0.010988 0.033396 -In 7.27417 4.3327 1.516 0.041438 -0.018335 0.000795 -In 4.3327 7.27417 1.516 -0.018335 0.041438 0.000795 -In 10.28903 4.33526 4.34811 -0.011191 0.005572 0.01411 -In 4.33526 10.28903 4.34811 0.005572 -0.011191 0.01411 -In 4.39203 4.39203 10.23097 0.001199 0.001199 -0.037347 -In 1.47587 1.47587 4.40569 0.001517 0.001517 0.020933 -In 1.47165 4.38352 1.44881 0.009991 -0.013522 -0.012563 -In 4.38352 1.47165 1.44881 -0.013522 0.009991 -0.012563 -In 4.37847 4.37847 4.40812 -0.005565 -0.005565 0.017389 -P 8.78202 8.78202 9.80208 0.001425 0.001425 0.253802 -P 8.78174 8.78174 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10.43615 10.53878 0.008769 0.008769 -0.001628 -In 10.43376 7.1275 7.03215 0.022325 -0.007522 0.011056 -In 7.1275 10.43376 7.03215 -0.007522 0.022325 0.011056 -In 7.12698 7.12698 10.53193 0.001747 0.001747 -0.002973 -In 1.4561 10.22035 7.3146 0.005236 0.011528 -0.003516 -In 1.45672 7.34208 10.2507 0.007538 -0.00764 0.008763 -In 10.22035 1.4561 7.3146 0.011528 0.005236 -0.003516 -In 10.24557 7.31733 1.47443 0.015706 -0.0245 0.010651 -In 7.34208 1.45672 10.2507 -0.00764 0.007538 0.008763 -In 7.31733 10.24557 1.47443 -0.0245 0.015706 0.010651 -In 10.2485 10.2485 4.37838 0.005114 0.005114 0.011671 -In 10.2231 4.39553 10.25246 0.006499 -0.004185 0.009851 -In 4.39553 10.2231 10.25246 -0.004185 0.006499 0.009851 -In 7.31577 7.31577 4.37899 -0.009523 -0.009523 0.00434 -In 7.33761 4.39607 7.31368 -0.003569 -0.004808 -0.008465 -In 4.39607 7.33761 7.31368 -0.004808 -0.003569 -0.008465 -In 1.46104 1.46104 10.23031 -0.010148 -0.010148 0.005152 -In 1.52827 10.27639 1.52347 -0.012006 0.001576 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10.43382 7.03182 -0.007043 0.020743 0.012488 -In 7.12697 7.12697 10.53229 0.002293 0.002293 -0.005169 -In 1.45606 10.22021 7.31444 0.005397 0.012013 -0.002224 -In 1.45666 7.34218 10.25083 0.00788 -0.008126 0.007212 -In 10.22021 1.45606 7.31444 0.012013 0.005397 -0.002224 -In 10.24554 7.31733 1.47439 0.015456 -0.023848 0.010926 -In 7.34218 1.45666 10.25083 -0.008126 0.00788 0.007212 -In 7.31733 10.24554 1.47439 -0.023848 0.015456 0.010926 -In 10.24845 10.24845 4.37848 0.005352 0.005352 0.010364 -In 10.22306 4.39556 10.25265 0.006419 -0.004289 0.007961 -In 4.39556 10.22306 10.25265 -0.004289 0.006419 0.007961 -In 7.31579 7.31579 4.37904 -0.009561 -0.009561 0.003855 -In 7.33768 4.39606 7.31344 -0.003856 -0.004448 -0.006563 -In 4.39606 7.33768 7.31344 -0.004448 -0.003856 -0.006563 -In 1.46097 1.46097 10.23049 -0.009463 -0.009463 0.003385 -In 1.52832 10.27651 1.52364 -0.010679 -0.00039 -0.023001 -In 10.27651 1.52832 1.52364 -0.00039 -0.010679 -0.023001 -In 1.52632 7.2816 4.34522 -0.013393 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87106382 stress="-0.77925 2.76162 0.03439 2.76162 -0.77925 0.03439 0.03439 0.03439 1.36411" pbc="T T T" -In 10.38148 10.38148 10.43206 -0.005129 -0.005129 -0.016956 -In 10.34412 7.21822 7.1819 0.003224 -0.00661 -0.003767 -In 7.21822 10.34412 7.1819 -0.00661 0.003224 -0.003767 -In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 -In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 -In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 -In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 -In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 -In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 -In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 -In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 -In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 -In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 -In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 -In 7.3061 4.40385 7.34225 -0.001055 0.002511 0.003944 -In 4.40385 7.3061 7.34225 0.002511 -0.001055 0.003944 -In 1.5174 1.5174 10.25622 0.000734 0.000734 -0.000477 -In 1.47818 10.26566 1.47832 0.001953 -0.003769 0.006319 -In 10.26566 1.47818 1.47832 -0.003769 0.001953 0.006319 -In 1.50735 7.31434 4.35928 0.003579 -0.001251 0.003067 -In 1.45788 4.39842 7.3131 0.006939 -0.002736 -0.002675 -In 7.31434 1.50735 4.35928 -0.001251 0.003579 0.003067 -In 4.39842 1.45788 7.3131 -0.002736 0.006939 -0.002675 -In 7.30003 4.37764 1.47957 0.00379 0.003174 0.005359 -In 4.37764 7.30003 1.47957 0.003174 0.00379 0.005359 -In 10.25141 4.34839 4.36124 0.004899 -0.002567 0.003729 -In 4.34839 10.25141 4.36124 -0.002567 0.004899 0.003729 -In 4.34297 4.34297 10.25952 -0.002 -0.002 -0.000799 -In 1.47261 1.47261 4.40664 0.002323 0.002323 -0.006713 -In 1.46255 4.39473 1.47045 0.004927 -0.009804 0.011246 -In 4.39473 1.46255 1.47045 -0.009804 0.004927 0.011246 -In 4.38334 4.38334 4.40707 -0.00169 -0.00169 -0.004811 -P 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0.03155 0.03155 1.35756" pbc="T T T" -In 10.38038 10.38038 10.43069 -0.003981 -0.003981 -0.001855 -In 10.34536 7.2169 7.18137 0.002267 -0.002428 -0.001084 -In 7.2169 10.34536 7.18137 -0.002428 0.002267 -0.001084 -In 7.18511 7.18511 10.42948 0.004577 0.004577 -0.006081 -In 1.45033 10.25726 7.34224 -0.000751 0.001637 0.004653 -In 1.46997 7.33105 10.25209 -0.000958 0.00127 0.00252 -In 10.25726 1.45033 7.34224 0.001637 -0.000751 0.004653 -In 10.25119 7.31206 1.51589 -0.000521 0.001391 0.002916 -In 7.33105 1.46997 10.25209 0.00127 -0.000958 0.00252 -In 7.31206 10.25119 1.51589 0.001391 -0.000521 0.002916 -In 10.25081 10.25081 4.39938 0.001325 0.001325 0.001148 -In 10.23258 4.38559 10.25157 0.000996 0.000393 0.004467 -In 4.38559 10.23258 10.25157 0.000393 0.000996 0.004467 -In 7.31182 7.31182 4.39937 -2.7e-5 -2.7e-5 0.004265 -In 7.30633 4.40387 7.34245 -0.000772 0.003225 0.003327 -In 4.40387 7.30633 7.34245 0.003225 -0.000772 0.003327 -In 1.51662 1.51662 10.25639 -0.000496 -0.000496 0.001214 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0.000501 -In 7.21603 10.34619 7.18102 -1.2e-5 0.001946 0.000501 -In 7.18591 7.18591 10.42922 0.004001 0.004001 -0.009016 -In 1.45092 10.25694 7.34243 -0.003509 0.003569 0.003644 -In 1.47077 7.33045 10.25245 -0.004338 0.001054 0.005868 -In 10.25694 1.45092 7.34243 0.003569 -0.003509 0.003644 -In 10.25112 7.31209 1.51698 0.000536 0.000969 -0.0003 -In 7.33045 1.47077 10.25245 0.001054 -0.004338 0.005868 -In 7.31209 10.25112 1.51698 0.000969 0.000536 -0.0003 -In 10.25085 10.25085 4.39953 0.001187 0.001187 0.004732 -In 10.23288 4.38515 10.25177 0.001336 0.003815 0.006121 -In 4.38515 10.23288 10.25177 0.003815 0.001336 0.006121 -In 7.31172 7.31172 4.39946 0.000768 0.000768 0.006613 -In 7.30648 4.40388 7.34258 -0.000436 0.003705 0.003093 -In 4.40388 7.30648 7.34258 0.003705 -0.000436 0.003093 -In 1.51609 1.51609 10.2565 -0.001489 -0.001489 0.00238 -In 1.4771 10.26501 1.47766 -0.005707 -0.001403 -3.8e-5 -In 10.26501 1.4771 1.47766 -0.001403 -0.005707 -3.8e-5 -In 1.50818 7.31491 4.35937 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0.005386 0.014571 -In 1.46659 7.33938 10.24999 -0.009801 0.003977 0.003319 -In 10.25931 1.44195 7.33848 0.005386 0.007631 0.014571 -In 10.2491 7.3116 1.51719 0.008272 0.000236 -0.043039 -In 7.33938 1.46659 10.24999 0.003977 -0.009801 0.003319 -In 7.3116 10.2491 1.51719 0.000236 0.008272 -0.043039 -In 10.24775 10.24775 4.39139 0.011948 0.011948 0.02452 -In 10.22563 4.38738 10.25399 0.008329 -0.002304 0.006129 -In 4.38738 10.22563 10.25399 -0.002304 0.008329 0.006129 -In 7.31322 7.31322 4.39112 0.000112 0.000112 0.023496 -In 7.30144 4.40766 7.33813 0.009694 -0.02438 0.013753 -In 4.40766 7.30144 7.33813 -0.02438 0.009694 0.013753 -In 1.53857 1.53857 10.25449 -0.087043 -0.087043 0.051386 -In 1.49688 10.26023 1.50017 -0.081435 0.05879 -0.092243 -In 10.26023 1.49688 1.50017 0.05879 -0.081435 -0.092243 -In 1.50547 7.3066 4.35069 -0.009654 0.003084 0.044245 -In 1.4578 4.39858 7.31102 -0.035423 0.022832 -0.032798 -In 7.3066 1.50547 4.35069 0.003084 -0.009654 0.044245 -In 4.39858 1.4578 7.31102 0.022832 -0.035423 -0.032798 -In 7.2962 4.36496 1.49579 -0.012177 0.059352 -0.072401 -In 4.36496 7.2962 1.49579 0.059352 -0.012177 -0.072401 -In 10.2608 4.35308 4.35729 -0.012019 -0.02908 0.023835 -In 4.35308 10.2608 4.35729 -0.02908 -0.012019 0.023835 -In 4.34255 4.34255 10.28203 -0.060079 -0.060079 -0.113171 -In 1.47193 1.47193 4.40076 0.008798 0.008798 0.003683 -In 1.46488 4.39738 1.4667 -0.000944 -0.028524 0.00066 -In 4.39738 1.46488 1.4667 -0.028524 -0.000944 0.00066 -In 4.38554 4.38554 4.40189 -0.01867 -0.01867 0.0089 -P 9.54487 9.54487 8.27302 0.039916 0.039916 0.018237 -P 8.01707 8.01707 8.27364 -0.032774 -0.032774 0.020321 -P 0.08827 0.08827 8.83429 -0.040154 -0.040154 -0.030724 -P 0.03836 8.76596 0.08028 -0.024711 -0.008469 -0.046974 -P 8.76596 0.03836 0.08028 -0.008469 -0.024711 -0.046974 -P 0.06741 8.78063 5.78276 -0.027761 0.013501 0.071397 -P 11.70508 5.85671 8.80577 -0.007619 0.008606 -0.021578 -P 8.78063 0.06741 5.78276 0.013501 -0.027761 0.071397 -P 8.79575 5.81632 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7.31153 1.51489 0.001779 0.003413 -0.025094 -In 7.3395 1.46608 10.25018 -0.001971 -0.004009 -0.005175 -In 7.31153 10.24957 1.51489 0.003413 0.001779 -0.025094 -In 10.24869 10.24869 4.39326 0.00475 0.00475 0.006219 -In 10.22635 4.38729 10.25455 0.004755 -0.002787 -0.010152 -In 4.38729 10.22635 10.25455 -0.002787 0.004755 -0.010152 -In 7.31288 7.31288 4.39293 0.001724 0.001724 0.010879 -In 7.30185 4.40622 7.33873 0.01064 -0.009378 0.013094 -In 4.40622 7.30185 7.33873 -0.009378 0.01064 0.013094 -In 1.53398 1.53398 10.25706 -0.052247 -0.052247 0.008363 -In 1.49256 10.26327 1.49526 -0.047995 0.025741 -0.058723 -In 10.26327 1.49256 1.49526 0.025741 -0.047995 -0.058723 -In 1.50452 7.30623 4.35421 0.007738 0.017362 0.017233 -In 1.45596 4.39993 7.3092 -0.005429 0.0047 0.001489 -In 7.30623 1.50452 4.35421 0.017362 0.007738 0.017233 -In 4.39993 1.45596 7.3092 0.0047 -0.005429 0.001489 -In 7.29524 4.36863 1.49162 0.009683 0.031396 -0.036457 -In 4.36863 7.29524 1.49162 0.031396 0.009683 -0.036457 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0.036161 0.036161 -0.042423 -In 1.47371 1.47371 4.40181 -0.003504 -0.003504 -0.001139 -In 1.46502 4.39516 1.46718 -0.006511 -0.026613 0.009348 -In 4.39516 1.46502 1.46718 -0.026613 -0.006511 0.009348 -In 4.38317 4.38317 4.40364 -0.005707 -0.005707 0.001818 -P 9.54875 9.54875 8.27475 -0.043378 -0.043378 -0.025501 -P 8.01404 8.01404 8.27567 0.057074 0.057074 -0.028733 -P 0.08379 0.08379 8.83096 -0.006514 -0.006514 -0.016701 -P 0.03564 8.76517 0.07526 -0.025591 0.009146 -0.045343 -P 8.76517 0.03564 0.07526 0.009146 -0.025591 -0.045343 -P 0.06444 8.78217 5.79062 -0.00271 0.003162 0.026531 -P 11.7044 5.85756 8.80352 -0.008845 0.007176 0.003057 -P 8.78217 0.06444 5.79062 0.003162 -0.00271 0.026531 -P 8.79636 5.82057 0.07311 0.013109 0.021046 -0.039608 -P 5.85756 11.7044 8.80352 0.007176 -0.008845 0.003057 -P 5.82057 8.79636 0.07311 0.021046 0.013109 -0.039608 -P 8.7771 5.79005 5.79255 0.02311 -0.006044 0.019141 -P 5.79005 8.7771 5.79255 -0.006044 0.02311 0.019141 -P 5.77732 5.77732 8.82389 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0.003618 -0.001547 0.004349 -In 7.01963 7.01963 10.28196 -0.002101 -0.002101 -0.001798 -In 1.52512 10.23902 7.2673 -0.001557 0.000896 -0.002144 -In 1.48265 7.3639 10.25361 3.8e-5 0.001513 0.002897 -In 10.23902 1.52512 7.2673 0.000896 -0.001557 -0.002144 -In 10.20574 7.40801 1.32851 0.004201 5.8e-5 -0.006095 -In 7.3639 1.48265 10.25361 0.001513 3.8e-5 0.002897 -In 7.40801 10.20574 1.32851 5.8e-5 0.004201 -0.006095 -In 10.25392 10.25392 4.36934 -0.001798 -0.001798 0.000199 -In 10.24146 4.39345 10.24539 0.002108 0.002669 -0.000899 -In 4.39345 10.24146 10.24539 0.002669 0.002108 -0.000899 -In 7.31668 7.31668 4.3472 0.00756 0.00756 0.001217 -In 7.31059 4.36043 7.2721 0.006601 0.005537 -0.003502 -In 4.36043 7.31059 7.2721 0.005537 0.006601 -0.003502 -In 1.51802 1.51802 10.27644 -0.001806 -0.001806 -0.00366 -In 1.58057 10.29598 1.57242 0.005475 -0.000342 0.00096 -In 10.29598 1.58057 1.57242 -0.000342 0.005475 0.00096 -In 1.41981 7.3159 4.37267 0.000239 -0.008782 0.00202 -In 1.45552 4.42016 7.33323 -0.003808 0.003224 0.002593 -In 7.3159 1.41981 4.37267 -0.008782 0.000239 0.00202 -In 4.42016 1.45552 7.33323 0.003224 -0.003808 0.002593 -In 7.31996 4.35392 1.48939 -0.002763 -0.002352 -0.003792 -In 4.35392 7.31996 1.48939 -0.002352 -0.002763 -0.003792 -In 10.26317 4.44353 4.35904 0.006769 0.000619 -0.002588 -In 4.44353 10.26317 4.35904 0.000619 0.006769 -0.002588 -In 4.31439 4.31439 10.27409 -0.011557 -0.011557 -0.004187 -In 1.4964 1.4964 4.41833 0.003721 0.003721 -0.000704 -In 1.4658 4.428 1.47886 0.003362 -0.006032 -0.000179 -In 4.428 1.4658 1.47886 -0.006032 0.003362 -0.000179 -In 4.38794 4.38794 4.38873 5.7e-5 5.7e-5 0.003907 -P 8.9776 8.9776 10.38773 -0.009639 -0.009639 0.00132 -P 8.32975 8.32975 8.47926 0.000144 0.000144 0.006184 -P 0.15327 0.15327 8.64819 -0.006393 -0.006393 0.006267 -P 0.16721 8.87726 0.08679 0.001076 0.002537 0.001006 -P 8.87726 0.16721 0.08679 0.002537 0.001076 0.001006 -P -0.00531 8.79872 5.85547 -0.002033 -0.006882 0.000917 -P 0.00102 5.88853 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10.25357 -0.00156 0.000981 0.00369 -In 10.23887 1.5254 7.26741 0.001736 -0.001925 -0.004925 -In 10.20585 7.40785 1.32815 0.004318 0.000507 -0.00716 -In 7.3639 1.48311 10.25357 0.000981 -0.00156 0.00369 -In 7.40785 10.20585 1.32815 0.000507 0.004318 -0.00716 -In 10.25397 10.25397 4.36911 -0.001498 -0.001498 -9.7e-5 -In 10.24152 4.39326 10.24534 0.001497 0.003838 -0.00199 -In 4.39326 10.24152 10.24534 0.003838 0.001497 -0.00199 -In 7.31679 7.31679 4.34695 0.007766 0.007766 0.001096 -In 7.31063 4.3606 7.2719 0.005878 0.006291 -0.004236 -In 4.3606 7.31063 7.2719 0.006291 0.005878 -0.004236 -In 1.51734 1.51734 10.27634 -0.002798 -0.002798 -0.004892 -In 1.58099 10.29584 1.5727 0.003628 0.001665 0.000324 -In 10.29584 1.58099 1.5727 0.001665 0.003628 0.000324 -In 1.41999 7.31542 4.37258 -0.002467 -0.010298 0.003562 -In 1.456 4.42009 7.33367 -0.00691 0.003127 0.002116 -In 7.31542 1.41999 4.37258 -0.010298 -0.002467 0.003562 -In 4.42009 1.456 7.33367 0.003127 -0.00691 0.002116 -In 7.31988 4.35353 1.4896 -0.004116 -0.001818 -0.00525 -In 4.35353 7.31988 1.4896 -0.001818 -0.004116 -0.00525 -In 10.26345 4.44407 4.35908 0.00549 -0.00263 -0.003394 -In 4.44407 10.26345 4.35908 -0.00263 0.00549 -0.003394 -In 4.31457 4.31457 10.27379 -0.014846 -0.014846 -0.00625 -In 1.49692 1.49692 4.41863 0.001266 0.001266 -0.000336 -In 1.46609 4.42754 1.47858 0.001471 -0.006105 -8.2e-5 -In 4.42754 1.46609 1.47858 -0.006105 0.001471 -8.2e-5 -In 4.38799 4.38799 4.38882 -0.000209 -0.000209 0.003572 -P 8.97757 8.97757 10.38787 -0.014833 -0.014833 0.005258 -P 8.32947 8.32947 8.47994 0.000894 0.000894 0.000128 -P 0.15288 0.15288 8.64751 -0.009575 -0.009575 0.015073 -P 0.16755 8.87735 0.08678 0.00203 0.000766 0.002032 -P 8.87735 0.16755 0.08678 0.000766 0.00203 0.002032 -P -0.00504 8.79875 5.8553 -0.003005 -0.007755 0.000432 -P 0.0012 5.88851 8.80985 -0.004083 0.003305 -0.004233 -P 8.79875 -0.00504 5.8553 -0.007755 -0.003005 0.000432 -P 8.73848 5.80449 11.70305 0.001596 -0.00737 0.006772 -P 5.88851 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10.25383 0.000121 -0.004565 0.001679 -In 7.40758 10.20644 1.32682 0.001329 0.000781 -0.004744 -In 10.25391 10.25391 4.36866 -0.001215 -0.001215 -0.000372 -In 10.24178 4.39326 10.24508 -0.001503 0.004952 -0.002697 -In 4.39326 10.24178 10.24508 0.004952 -0.001503 -0.002697 -In 7.3177 7.3177 4.34658 0.003231 0.003231 -0.001114 -In 7.31125 4.36147 7.27114 0.001121 0.004853 -0.004424 -In 4.36147 7.31125 7.27114 0.004853 0.001121 -0.004424 -In 1.5158 1.5158 10.27571 -0.000415 -0.000415 -0.002781 -In 1.58212 10.29574 1.57326 -0.000122 -0.000587 0.004093 -In 10.29574 1.58212 1.57326 -0.000587 -0.000122 0.004093 -In 1.42009 7.31359 4.37274 -0.002899 -0.006444 0.002874 -In 1.45626 4.42025 7.33469 -0.006096 0.003029 0.001341 -In 7.31359 1.42009 4.37274 -0.006444 -0.002899 0.002874 -In 4.42025 1.45626 7.33469 0.003029 -0.006096 0.001341 -In 7.31935 4.35263 1.48952 -0.003726 0.001994 0.000636 -In 4.35263 7.31935 1.48952 0.001994 -0.003726 0.000636 -In 10.26448 4.44484 4.35884 0.000123 -0.00322 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0.000257 0.001091 -0.000388 -In 10.26677 4.44571 4.35883 -0.001532 -0.00112 -0.001163 -In 4.44571 10.26677 4.35883 -0.00112 -0.001532 -0.001163 -In 4.31209 4.31209 10.27226 -0.000846 -0.000846 -0.000656 -In 1.49874 1.49874 4.41977 -0.00097 -0.00097 -0.000517 -In 1.46606 4.42316 1.47545 -0.001055 0.001334 0.000453 -In 4.42316 1.46606 1.47545 0.001334 -0.001055 0.000453 -In 4.38889 4.38889 4.38888 -0.000803 -0.000803 0.001542 -P 8.97429 8.97429 10.3934 0.003105 0.003105 0.007671 -P 8.32833 8.32833 8.48395 -0.00106 -0.00106 0.002258 -P 0.14759 0.14759 8.64648 -0.000209 -0.000209 -0.00294 -P 0.17075 8.87887 0.08755 -3.7e-5 0.000202 0.000422 -P 8.87887 0.17075 0.08755 0.000202 -3.7e-5 0.000422 -P -0.00514 8.79671 5.8535 -0.000275 0.001618 -0.001631 -P 0.00085 5.89119 8.81075 -0.000435 -0.000115 0.000863 -P 8.79671 -0.00514 5.8535 0.001618 -0.000275 -0.001631 -P 8.73768 5.80097 11.70456 -0.001632 0.000648 -0.000734 -P 5.89119 0.00085 8.81075 -0.000115 -0.000435 0.000863 -P 5.80097 8.73768 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4.36253 0.006935 -0.000189 0.001807 -In 1.46664 4.40445 7.30546 0.007627 -0.000577 -0.003512 -In 7.33437 1.50376 4.36253 -0.000189 0.006935 0.001807 -In 4.40445 1.46664 7.30546 -0.000577 0.007627 -0.003512 -In 7.31757 4.39225 1.45973 0.000295 0.000437 0.00825 -In 4.39225 7.31757 1.45973 0.000437 0.000295 0.00825 -In 10.26931 4.34521 4.34096 0.008816 -0.000979 0.004418 -In 4.34521 10.26931 4.34096 -0.000979 0.008816 0.004418 -In 4.38725 4.38725 10.24244 -0.003805 -0.003805 -9.6e-5 -In 1.48341 1.48341 4.40325 0.00115 0.00115 -0.007372 -In 1.48169 4.41558 1.46497 0.005562 -0.009284 0.009549 -In 4.41558 1.48169 1.46497 -0.009284 0.005562 0.009549 -In 4.39511 4.39511 4.39408 -0.001306 -0.001306 -0.001804 -P 9.66918 9.66918 8.25531 -0.010624 -0.010624 0.001262 -P 8.14149 8.14149 8.267 -0.011308 -0.011308 -0.003057 -P 0.12637 0.12637 8.83849 -0.006651 -0.006651 0.0019 -P 0.04996 8.77466 0.06664 -0.00789 -0.001887 -0.002036 -P 8.77466 0.04996 0.06664 -0.001887 -0.00789 -0.002036 -P 0.05215 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0.00092 -In 1.47481 7.34654 10.23941 0.0001 0.000536 0.003848 -In 10.27133 1.45038 7.3498 0.002057 0.001109 0.00092 -In 10.26167 7.3243 1.5059 0.000333 0.001588 0.002979 -In 7.34654 1.47481 10.23941 0.000536 0.0001 0.003848 -In 7.3243 10.26167 1.5059 0.001588 0.000333 0.002979 -In 10.25671 10.25671 4.40212 0.001823 0.001823 0.00088 -In 10.24877 4.39296 10.24673 1.5e-5 0.001016 0.003427 -In 4.39296 10.24877 10.24673 0.001016 1.5e-5 0.003427 -In 7.31635 7.31635 4.37817 0.001772 0.001772 0.004894 -In 7.31725 4.40095 7.32198 0.001192 0.005208 0.005732 -In 4.40095 7.31725 7.32198 0.005208 0.001192 0.005732 -In 1.56324 1.56324 10.26343 -0.001078 -0.001078 -0.003032 -In 1.49122 10.28167 1.47813 -0.003912 -0.003014 2.1e-5 -In 10.28167 1.49122 1.47813 -0.003014 -0.003912 2.1e-5 -In 1.5048 7.33443 4.36214 0.004161 -0.001737 -0.000569 -In 1.46723 4.40445 7.3047 0.001632 0.000144 -0.004524 -In 7.33443 1.5048 4.36214 -0.001737 0.004161 -0.000569 -In 4.40445 1.46723 7.3047 0.000144 0.001632 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0.002735 -0.000755 -0.004878 -In 7.34583 1.47623 10.23991 -0.000793 -0.00618 0.010636 -In 7.3243 10.26153 1.50813 -0.000755 0.002735 -0.004878 -In 10.25666 10.25666 4.40194 0.001806 0.001806 0.006187 -In 10.24906 4.39214 10.24733 -0.000378 0.007404 0.004067 -In 4.39214 10.24906 10.24733 0.007404 -0.000378 0.004067 -In 7.31611 7.31611 4.37906 0.003862 0.003862 0.007447 -In 7.31765 4.40152 7.32197 0.002192 0.0073 0.008736 -In 4.40152 7.31765 7.32197 0.0073 0.002192 0.008736 -In 1.56281 1.56281 10.26297 -0.00356 -0.00356 -0.002155 -In 1.49013 10.28132 1.47739 -0.00889 -0.001416 -0.005674 -In 10.28132 1.49013 1.47739 -0.001416 -0.00889 -0.005674 -In 1.50622 7.33451 4.36161 0.000295 -0.003876 -0.003638 -In 1.46803 4.40446 7.30366 -0.006352 0.001098 -0.005858 -In 7.33451 1.50622 4.36161 -0.003876 0.000295 -0.003638 -In 4.40446 1.46803 7.30366 0.001098 -0.006352 -0.005858 -In 7.31737 4.39248 1.46095 -0.00531 0.005364 -0.005849 -In 4.39248 7.31737 1.46095 0.005364 -0.00531 -0.005849 -In 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1.47777 7.34344 10.24425 0.000107 0.002911 -0.008271 -In 10.27216 1.45394 7.34852 -0.003227 0.002643 0.003867 -In 10.2626 7.32399 1.51163 -0.001137 0.003372 -0.001368 -In 7.34344 1.47777 10.24425 0.002911 0.000107 -0.008271 -In 7.32399 10.2626 1.51163 0.003372 -0.001137 -0.001368 -In 10.25736 10.25736 4.4046 0.001111 0.001111 -0.000684 -In 10.24971 4.39278 10.24989 0.000204 -0.000213 -0.002461 -In 4.39278 10.24971 10.24989 -0.000213 0.000204 -0.002461 -In 7.31676 7.31676 4.38497 0.004245 0.004245 0.000375 -In 7.31944 4.40608 7.32519 0.00261 -0.000206 0.005586 -In 4.40608 7.31944 7.32519 -0.000206 0.00261 0.005586 -In 1.5607 1.5607 10.26006 -0.001167 -0.001167 -0.00387 -In 1.48487 10.27981 1.47325 0.006813 -0.001491 0.002498 -In 10.27981 1.48487 1.47325 -0.001491 0.006813 0.002498 -In 1.51076 7.33381 4.35931 0.003745 0.001775 0.003066 -In 1.46836 4.4053 7.29882 0.004929 0.001305 0.006729 -In 7.33381 1.51076 4.35931 0.001775 0.003745 0.003066 -In 4.4053 1.46836 7.29882 0.001305 0.004929 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1.51177 0.003565 -0.003931 0.005138 -In 10.25813 10.25813 4.40669 -0.002608 -0.002608 -0.006662 -In 10.24997 4.39384 10.25055 -0.001643 -0.002688 -0.002846 -In 4.39384 10.24997 10.25055 -0.002688 -0.001643 -0.002846 -In 7.31807 7.31807 4.38856 0.006563 0.006563 -0.005973 -In 7.32074 4.40876 7.32831 0.00532 -0.004406 0.00443 -In 4.40876 7.32074 7.32831 -0.004406 0.00532 0.00443 -In 1.55952 1.55952 10.25753 -0.005573 -0.005573 0.000644 -In 1.48365 10.27879 1.47146 0.003628 0.001951 0.001014 -In 10.27879 1.48365 1.47146 0.001951 0.003628 0.001014 -In 1.5135 7.33373 4.35886 0.000543 -0.00161 -0.000856 -In 1.46896 4.40621 7.29756 0.001539 0.001358 0.005831 -In 7.33373 1.5135 4.35886 -0.00161 0.000543 -0.000856 -In 4.40621 1.46896 7.29756 0.001358 0.001539 0.005831 -In 7.31462 4.39472 1.46122 0.000865 0.001577 0.000525 -In 4.39472 7.31462 1.46122 0.001577 0.000865 0.000525 -In 10.26728 4.34596 4.338 0.000565 0.003497 0.000774 -In 4.34596 10.26728 4.338 0.003497 0.000565 0.000774 -In 4.38359 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0.002677 0.001439 -In 4.40878 1.48361 1.46718 0.002677 0.000747 0.001439 -In 4.39838 4.39838 4.39701 -0.000622 -0.000622 -0.00208 -P 9.641 9.641 8.23651 -0.017894 -0.017894 0.000209 -P 8.10895 8.10895 8.25384 0.002923 0.002923 -0.000644 -P 0.11786 0.11786 8.83376 -0.001266 -0.001266 -0.008629 -P 0.03929 8.77222 0.05836 0.003355 0.000228 -0.001186 -P 8.77222 0.03929 0.05836 0.000228 0.003355 -0.001186 -P 0.06496 8.78725 5.81381 -0.001281 0.00501 -0.006175 -P 0.01305 5.86142 8.79595 -0.000175 -0.002347 0.002285 -P 8.78725 0.06496 5.81381 0.00501 -0.001281 -0.006175 -P 8.81838 5.84926 0.04741 0.000583 -0.003046 0.000728 -P 5.86142 0.01305 8.79595 -0.002347 -0.000175 0.002285 -P 5.84926 8.81838 0.04741 -0.003046 0.000583 0.000728 -P 8.78828 5.7813 5.77004 -0.002575 0.00041 -0.001167 -P 5.7813 8.78828 5.77004 0.00041 -0.002575 -0.001167 -P 5.82582 5.82582 8.80389 -0.011973 -0.011973 -0.004973 -P 2.93879 8.79476 8.78081 0.006346 0.00043 -0.003848 -P 8.79476 2.93879 8.78081 0.00043 0.006346 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0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86939288 stress="-0.80335 2.63258 0.7781 2.63258 -0.80335 0.7781 0.7781 0.7781 1.18584" pbc="T T T" -In 10.41072 10.41072 10.42969 0.000575 0.000575 -0.0032 -In 10.34161 7.19808 7.16959 0.005172 -0.001948 -0.008152 -In 7.19808 10.34161 7.16959 -0.001948 0.005172 -0.008152 -In 7.23443 7.23443 10.39551 -0.009368 -0.009368 0.004253 -In 1.45677 10.27179 7.34884 0.000979 -0.000472 -0.004817 -In 1.47811 7.34293 10.24485 0.000392 0.000719 0.000825 -In 10.27179 1.45677 7.34884 -0.000472 0.000979 -0.004817 -In 10.26334 7.32505 1.51254 0.001219 -8.6e-5 -0.001141 -In 7.34293 1.47811 10.24485 0.000719 0.000392 0.000825 -In 7.32505 10.26334 1.51254 -8.6e-5 0.001219 -0.001141 -In 10.25827 10.25827 4.4072 -0.000168 -0.000168 -0.001737 -In 10.2499 4.39423 10.25061 -0.001344 0.001337 -0.000606 -In 4.39423 10.2499 10.25061 0.001337 -0.001344 -0.000606 -In 7.31986 7.31986 4.39017 0.000852 0.000852 -0.001234 -In 7.32235 4.40997 7.33101 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0.75886 1.17145" pbc="T T T" -In 10.41004 10.41004 10.42914 0.000962 0.000962 -0.01189 -In 10.34251 7.19847 7.16956 0.004489 -0.001828 -0.008227 -In 7.19847 10.34251 7.16956 -0.001828 0.004489 -0.008227 -In 7.23426 7.23426 10.39613 -0.011009 -0.011009 -2.8e-5 -In 1.45723 10.27153 7.34892 -0.000405 0.001489 -0.007399 -In 1.47824 7.34301 10.24478 -0.000221 -0.000105 0.001613 -In 10.27153 1.45723 7.34892 0.001489 -0.000405 -0.007399 -In 10.26329 7.32526 1.51279 0.003072 -0.000785 -0.003193 -In 7.34301 1.47824 10.24478 -0.000105 -0.000221 0.001613 -In 7.32526 10.26329 1.51279 -0.000785 0.003072 -0.003193 -In 10.25819 10.25819 4.40718 0.002032 0.002032 8.6e-5 -In 10.2498 4.39431 10.25055 -0.000388 0.002216 0.000497 -In 4.39431 10.2498 10.25055 0.002216 -0.000388 0.000497 -In 7.32043 7.32043 4.3904 -0.001892 -0.001892 0.001381 -In 7.32284 4.41015 7.33169 -0.003106 0.003056 -0.004782 -In 4.41015 7.32284 7.33169 0.003056 -0.003106 -0.004782 -In 1.55739 1.55739 10.25563 -0.004903 -0.004903 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0.003812 0.000392 -0.002419 -In 7.23323 7.23323 10.39669 -0.009472 -0.009472 0.001877 -In 1.45762 10.27141 7.34841 -4.7e-5 0.001354 -0.006225 -In 1.47835 7.34308 10.24484 0.000352 0.000169 0.001407 -In 10.27141 1.45762 7.34841 0.001354 -4.7e-5 -0.006225 -In 10.26348 7.32538 1.51277 0.001858 6.6e-5 -0.002634 -In 7.34308 1.47835 10.24484 0.000169 0.000352 0.001407 -In 7.32538 10.26348 1.51277 6.6e-5 0.001858 -0.002634 -In 10.25828 10.25828 4.40717 0.003671 0.003671 -0.002664 -In 10.24967 4.39456 10.25054 0.000802 0.001563 0.002168 -In 4.39456 10.24967 10.25054 0.001563 0.000802 0.002168 -In 7.32081 7.32081 4.39071 -0.00275 -0.00275 -0.000942 -In 7.32306 4.41056 7.33194 -0.004555 0.003014 -0.004903 -In 4.41056 7.32306 7.33194 0.003014 -0.004555 -0.004903 -In 1.55651 1.55651 10.2552 -0.005333 -0.005333 -0.001475 -In 1.48342 10.27854 1.46984 0.004025 -0.000282 0.00297 -In 10.27854 1.48342 1.46984 -0.000282 0.004025 0.00297 -In 1.516 7.33294 4.35792 0.002478 0.001212 -0.002015 -In 1.46946 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7.34316 10.24491 0.000957 0.000482 0.001008 -In 10.27126 1.45811 7.34778 0.001327 6.5e-5 -0.004293 -In 10.26371 7.32553 1.51275 0.000203 0.00108 -0.001953 -In 7.34316 1.47848 10.24491 0.000482 0.000957 0.001008 -In 7.32553 10.26371 1.51275 0.00108 0.000203 -0.001953 -In 10.25839 10.25839 4.40716 0.005593 0.005593 -0.006101 -In 10.24951 4.39488 10.25052 0.002381 0.000568 0.004212 -In 4.39488 10.24951 10.25052 0.000568 0.002381 0.004212 -In 7.32127 7.32127 4.3911 -0.00403 -0.00403 -0.004149 -In 7.32332 4.41107 7.33225 -0.006462 0.002599 -0.005231 -In 4.41107 7.32332 7.33225 0.002599 -0.006462 -0.005231 -In 1.55541 1.55541 10.25467 -0.005402 -0.005402 -0.000438 -In 1.48371 10.2787 1.46961 0.00387 -0.002375 0.00505 -In 10.2787 1.48371 1.46961 -0.002375 0.00387 0.00505 -In 1.51631 7.33259 4.35758 0.006437 0.004464 -0.003141 -In 1.46941 4.40814 7.29731 0.007642 -0.004129 0.007564 -In 7.33259 1.51631 4.35758 0.004464 0.006437 -0.003141 -In 4.40814 1.46941 7.29731 -0.004129 0.007642 0.007564 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87009157 stress="-0.81761 2.71144 0.68552 2.71144 -0.81761 0.68552 0.68552 0.68552 1.2063" pbc="T T T" -In 10.40773 10.40773 10.42556 -0.003067 -0.003067 0.013379 -In 10.34683 7.20022 7.16733 -0.005704 0.011889 0.007742 -In 7.20022 10.34683 7.16733 0.011889 -0.005704 0.007742 -In 7.22971 7.22971 10.39855 -0.002428 -0.002428 -0.003148 -In 1.45884 10.27114 7.34661 0.001259 0.001016 -0.002255 -In 1.47877 7.34334 10.24507 0.001647 0.001218 7.4e-5 -In 10.27114 1.45884 7.34661 0.001016 0.001259 -0.002255 -In 10.26402 7.32586 1.51258 -0.000836 0.001775 -0.001558 -In 7.34334 1.47877 10.24507 0.001218 0.001647 7.4e-5 -In 7.32586 10.26402 1.51258 0.001775 -0.000836 -0.001558 -In 10.25897 10.25897 4.4066 0.004935 0.004935 -0.007956 -In 10.24947 4.39535 10.2508 0.001297 9.0e-5 0.002039 -In 4.39535 10.24947 10.2508 9.0e-5 0.001297 0.002039 -In 7.32164 7.32164 4.39127 -0.002929 -0.002929 -0.005972 -In 7.3232 4.41195 7.33234 -0.005811 0.000332 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10.2377 -0.005328 0.000809 0.001492 -In 7.3261 10.26161 1.50268 -0.001123 -0.00071 -0.021464 -In 10.25555 10.25555 4.39819 0.00617 0.00617 0.009655 -In 10.24433 4.39516 10.24664 0.000243 0.000214 -0.004348 -In 4.39516 10.24433 10.24664 0.000214 0.000243 -0.004348 -In 7.31936 7.31936 4.37118 -0.006607 -0.006607 0.006463 -In 7.31367 4.40236 7.31955 0.002387 -0.011493 0.011605 -In 4.40236 7.31367 7.31955 -0.011493 0.002387 0.011605 -In 1.57826 1.57826 10.26766 -0.048544 -0.048544 -0.002201 -In 1.51196 10.27831 1.49841 -0.061692 0.024018 -0.056933 -In 10.27831 1.51196 1.49841 0.024018 -0.061692 -0.056933 -In 1.49947 7.3261 4.36124 0.001311 0.015382 0.019522 -In 1.46792 4.4073 7.30168 -0.013395 0.002364 0.001139 -In 7.3261 1.49947 4.36124 0.015382 0.001311 0.019522 -In 4.4073 1.46792 7.30168 0.002364 -0.013395 0.001139 -In 7.31432 4.38877 1.47002 0.002228 0.019515 -0.041933 -In 4.38877 7.31432 1.47002 0.019515 0.002228 -0.041933 -In 10.28197 4.34682 4.3388 -0.036641 -0.016734 0.001889 -In 4.34682 10.28197 4.3388 -0.016734 -0.036641 0.001889 -In 4.38017 4.38017 10.26223 0.003985 0.003985 -0.062212 -In 1.48238 1.48238 4.3991 0.004819 0.004819 -0.001345 -In 1.48117 4.41359 1.46329 0.008265 -0.009778 -0.000796 -In 4.41359 1.48117 1.46329 -0.009778 0.008265 -0.000796 -In 4.39638 4.39638 4.39056 -0.015998 -0.015998 0.002084 -P 9.67415 9.67415 8.26181 -0.012932 -0.012932 0.000259 -P 8.14844 8.14844 8.26477 0.00141 0.00141 0.009506 -P 0.13534 0.13534 8.84858 -0.027555 -0.027555 -0.026628 -P 0.06079 8.78173 0.08128 -0.03218 -0.007269 -0.045601 -P 8.78173 0.06079 0.08128 -0.007269 -0.03218 -0.045601 -P 0.05114 8.78355 5.81415 -0.013383 0.011722 0.03523 -P 0.00532 5.86457 8.7908 -0.004729 0.01012 -0.003365 -P 8.78355 0.05114 5.81415 0.011722 -0.013383 0.03523 -P 8.81003 5.84522 0.04676 0.000972 0.022928 -0.032302 -P 5.86457 0.00532 8.7908 0.01012 -0.004729 -0.003365 -P 5.84522 8.81003 0.04676 0.022928 0.000972 -0.032302 -P 8.77262 5.76655 5.74527 0.000345 0.021476 0.059207 -P 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7.3185 4.37319 -0.005112 -0.005112 -0.001277 -In 7.3142 4.40067 7.32142 0.001939 0.000911 0.003297 -In 4.40067 7.3142 7.32142 0.000911 0.001939 0.003297 -In 1.57093 1.57093 10.26767 -0.008186 -0.008186 -0.026667 -In 1.50273 10.28195 1.48991 -0.013235 -0.00963 -0.01314 -In 10.28195 1.50273 1.48991 -0.00963 -0.013235 -0.01314 -In 1.49896 7.32763 4.36543 0.02088 0.029027 -0.014366 -In 1.46556 4.40804 7.30133 0.017651 -0.017883 0.028654 -In 7.32763 1.49896 4.36543 0.029027 0.02088 -0.014366 -In 4.40804 1.46556 7.30133 -0.017883 0.017651 0.028654 -In 7.31397 4.39218 1.46314 0.022477 -0.00794 0.008886 -In 4.39218 7.31397 1.46314 -0.00794 0.022477 0.008886 -In 10.27832 4.34547 4.34133 -0.020341 0.002918 0.000251 -In 4.34547 10.27832 4.34133 0.002918 -0.020341 0.000251 -In 4.38254 4.38254 10.2554 0.021069 0.021069 -0.031047 -In 1.48367 1.48367 4.39938 -0.00204 -0.00204 0.005457 -In 1.48284 4.41292 1.46374 -0.003626 -0.001269 0.003499 -In 4.41292 1.48284 1.46374 -0.001269 -0.003626 0.003499 -In 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10.27699 1.51843 7.31462 0.002281 -0.042236 0.002589 -In 10.27699 7.31462 1.51843 0.002281 0.002589 -0.042236 -In 7.31462 1.51843 10.27699 0.002589 -0.042236 0.002281 -In 7.31462 10.27699 1.51843 0.002589 0.002281 -0.042236 -In 10.26521 10.26521 4.42317 -0.070262 -0.070262 0.019076 -In 10.26521 4.42317 10.26521 -0.070262 0.019076 -0.070262 -In 4.42317 10.26521 10.26521 0.019076 -0.070262 -0.070262 -In 7.29666 7.29666 4.35285 0.038155 0.038155 0.217138 -In 7.29666 4.35285 7.29666 0.038155 0.217138 0.038155 -In 4.35285 7.29666 7.29666 0.217138 0.038155 0.038155 -In 1.44386 1.44386 10.25704 -0.028598 -0.028598 0.028546 -In 1.44386 10.25704 1.44386 -0.028598 0.028546 -0.028598 -In 10.25704 1.44386 1.44386 0.028546 -0.028598 -0.028598 -In 1.51555 7.32809 4.34725 -0.120713 0.092108 0.20273 -In 1.51555 4.34725 7.32809 -0.120713 0.20273 0.092108 -In 7.32809 1.51555 4.34725 0.092108 -0.120713 0.20273 -In 4.34725 1.51555 7.32809 0.20273 -0.120713 0.092108 -In 7.32809 4.34725 1.51555 0.092108 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10.2573 4.43045 0.003041 0.003041 -0.005679 -In 10.2573 4.43045 10.2573 0.003041 -0.005679 0.003041 -In 4.43045 10.2573 10.2573 -0.005679 0.003041 0.003041 -In 7.30607 7.30607 4.37202 0.00758 0.00758 -0.016504 -In 7.30607 4.37202 7.30607 0.00758 -0.016504 0.00758 -In 4.37202 7.30607 7.30607 -0.016504 0.00758 0.00758 -In 1.44011 1.44011 10.2593 -0.006271 -0.006271 -0.012033 -In 1.44011 10.2593 1.44011 -0.006271 -0.012033 -0.006271 -In 10.2593 1.44011 1.44011 -0.012033 -0.006271 -0.006271 -In 1.50087 7.33242 4.36017 2.0e-6 0.005396 0.008917 -In 1.50087 4.36017 7.33242 2.0e-6 0.008917 0.005396 -In 7.33242 1.50087 4.36017 0.005396 2.0e-6 0.008917 -In 4.36017 1.50087 7.33242 0.008917 2.0e-6 0.005396 -In 7.33242 4.36017 1.50087 0.005396 0.008917 2.0e-6 -In 4.36017 7.33242 1.50087 0.008917 0.005396 2.0e-6 -In 10.23609 4.35959 4.35959 -0.012967 -0.002047 -0.002047 -In 4.35959 10.23609 4.35959 -0.002047 -0.012967 -0.002047 -In 4.35959 4.35959 10.23609 -0.002047 -0.002047 -0.012967 -In 1.46468 1.46468 4.38464 0.000882 0.000882 0.005146 -In 1.46468 4.38464 1.46468 0.000882 0.005146 0.000882 -In 4.38464 1.46468 1.46468 0.005146 0.000882 0.000882 -In 4.40438 4.40438 4.40438 0.002079 0.002079 0.002079 -P 8.00547 8.00547 8.00547 0.001249 0.001249 0.001249 -P 0.0848 8.792 8.792 -0.006402 0.014135 0.014135 -P 8.792 0.0848 8.792 0.014135 -0.006402 0.014135 -P 8.792 8.792 0.0848 0.014135 0.014135 -0.006402 -P 8.73431 8.73431 5.89383 0.005998 0.005998 -0.008601 -P 8.73431 5.89383 8.73431 0.005998 -0.008601 0.005998 -P 5.89383 8.73431 8.73431 -0.008601 0.005998 0.005998 -P 11.65073 11.65073 11.65073 -0.004461 -0.004461 -0.004461 -P 0.0184 0.0184 5.87679 -0.000731 -0.000731 0.004463 -P 0.0184 5.87679 0.0184 -0.000731 0.004463 -0.000731 -P 5.87679 0.0184 0.0184 0.004463 -0.000731 -0.000731 -P 0.09281 5.7697 5.7697 -0.015742 0.004063 0.004063 -P 5.7697 0.09281 5.7697 0.004063 -0.015742 0.004063 -P 5.7697 5.7697 0.09281 0.004063 0.004063 -0.015742 -P 5.86132 5.86132 5.86132 0.016987 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10.25815 7.30624 1.49761 -0.000124 0.000447 -0.000594 -In 7.30624 1.49761 10.25815 0.000447 -0.000594 -0.000124 -In 7.30624 10.25815 1.49761 0.000447 -0.000124 -0.000594 -In 10.25814 10.25814 4.36075 -7.6e-5 -7.6e-5 -0.002767 -In 10.25814 4.36075 10.25814 -7.6e-5 -0.002767 -7.6e-5 -In 4.36075 10.25814 10.25814 -0.002767 -7.6e-5 -7.6e-5 -In 7.30594 7.30594 4.36029 -0.001924 -0.001924 -0.001142 -In 7.30594 4.36029 7.30594 -0.001924 -0.001142 -0.001924 -In 4.36029 7.30594 7.30594 -0.001142 -0.001924 -0.001924 -In 1.47928 1.47928 10.24118 0.000836 0.000836 -0.001128 -In 1.47928 10.24118 1.47928 0.000836 -0.001128 0.000836 -In 10.24118 1.47928 1.47928 -0.001128 0.000836 0.000836 -In 1.47979 7.32292 4.37718 0.001981 -0.001669 -0.000519 -In 1.47979 4.37718 7.32292 0.001981 -0.000519 -0.001669 -In 7.32292 1.47979 4.37718 -0.001669 0.001981 -0.000519 -In 4.37718 1.47979 7.32292 -0.000519 0.001981 -0.001669 -In 7.32292 4.37718 1.47979 -0.001669 -0.000519 0.001981 -In 4.37718 7.32292 1.47979 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1.49773 0.000336 -0.000149 -5.2e-5 -In 10.25825 10.25825 4.36027 0.000342 0.000342 -0.000432 -In 10.25825 4.36027 10.25825 0.000342 -0.000432 0.000342 -In 4.36027 10.25825 10.25825 -0.000432 0.000342 0.000342 -In 7.30572 7.30572 4.35989 -0.000106 -0.000106 -3.9e-5 -In 7.30572 4.35989 7.30572 -0.000106 -3.9e-5 -0.000106 -In 4.35989 7.30572 7.30572 -3.9e-5 -0.000106 -0.000106 -In 1.4793 1.4793 10.24117 0.000508 0.000508 0.001183 -In 1.4793 10.24117 1.4793 0.000508 0.001183 0.000508 -In 10.24117 1.4793 1.4793 0.001183 0.000508 0.000508 -In 1.47976 7.32277 4.37718 0.000571 -0.000933 -0.000594 -In 1.47976 4.37718 7.32277 0.000571 -0.000594 -0.000933 -In 7.32277 1.47976 4.37718 -0.000933 0.000571 -0.000594 -In 4.37718 1.47976 7.32277 -0.000594 0.000571 -0.000933 -In 7.32277 4.37718 1.47976 -0.000933 -0.000594 0.000571 -In 4.37718 7.32277 1.47976 -0.000594 -0.000933 0.000571 -In 10.24184 4.37718 4.37718 0.000679 7.0e-5 7.0e-5 -In 4.37718 10.24184 4.37718 7.0e-5 0.000679 7.0e-5 -In 4.37718 4.37718 10.24184 7.0e-5 7.0e-5 0.000679 -In 1.46001 1.46001 4.39557 0.001843 0.001843 -0.000306 -In 1.46001 4.39557 1.46001 0.001843 -0.000306 0.001843 -In 4.39557 1.46001 1.46001 -0.000306 0.001843 0.001843 -In 4.395 4.395 4.395 -0.000286 -0.000286 -0.000286 -P 8.78208 8.78208 8.78208 0.000718 0.000718 0.000718 -P 0.08345 8.78238 8.78238 -0.000499 -0.000827 -0.000827 -P 8.78238 0.08345 8.78238 -0.000827 -0.000499 -0.000827 -P 8.78238 8.78238 0.08345 -0.000827 -0.000827 -0.000499 -P 8.78193 8.78193 5.7741 4.7e-5 4.7e-5 -0.000569 -P 8.78193 5.7741 8.78193 4.7e-5 -0.000569 4.7e-5 -P 5.7741 8.78193 8.78193 -0.000569 4.7e-5 4.7e-5 -P 0.03601 0.03601 0.03601 -0.000274 -0.000274 -0.000274 -P 0.0003 0.0003 5.85705 0.000815 0.000815 -0.002404 -P 0.0003 5.85705 0.0003 0.000815 -0.002404 0.000815 -P 5.85705 0.0003 0.0003 -0.002404 0.000815 0.000815 -P 0.03645 5.82074 5.82074 -0.002007 0.000288 0.000288 -P 5.82074 0.03645 5.82074 0.000288 -0.002007 0.000288 -P 5.82074 5.82074 0.03645 0.000288 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2.92802 5.85031 0.00086 0.00086 -0.002762 -In 2.91538 5.83973 2.90629 0.001692 -0.006754 0.00402 -In 5.83973 2.91538 2.90629 -0.006754 0.001692 0.00402 -P 8.7838 8.7838 9.7957 0.001522 0.001522 -0.01232 -P 10.45463 10.45463 10.0656 0.00306 0.00306 -0.005202 -P 10.25663 7.30649 7.31324 0.001554 4.7e-5 0.004203 -P 7.30649 10.25663 7.31324 4.7e-5 0.001554 0.004203 -P 7.11141 7.11141 10.06786 -0.002253 -0.002253 -0.002168 -P 1.51263 10.2623 7.25902 -0.002525 -0.005554 0.000642 -P 1.46982 7.32744 10.23578 -0.002888 0.000266 -0.000206 -P 10.2623 1.51263 7.25902 -0.005554 -0.002525 0.000642 -P 10.32291 7.24129 1.61401 -0.002565 0.002244 0.000828 -P 7.32744 1.46982 10.23578 0.000266 -0.002888 -0.000206 -P 7.24129 10.32291 1.61401 0.002244 -0.002565 0.000828 -P 10.25183 10.25183 4.41873 -0.004428 -0.004428 0.003307 -P 10.23563 4.38622 10.2354 0.001493 0.002971 -0.000575 -P 4.38622 10.23563 10.2354 0.002971 0.001493 -0.000575 -P 7.31115 7.31115 4.4187 0.005429 0.005429 0.001522 -P 7.30204 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stress="-1.19586 2.0107 -0.01028 2.0107 -1.19586 -0.01028 -0.01028 -0.01028 3.04251" pbc="T T T" -In 0.07209 8.78866 8.72046 0.00129 -0.00037 0.000879 -In 8.78866 0.07209 8.72046 -0.00037 0.00129 0.000879 -In 8.78226 8.78226 0.46793 -0.004377 -0.004377 -0.027284 -In 8.78156 8.78156 5.8763 0.000224 0.000224 0.009597 -In 8.77366 5.78488 8.7212 0.001621 0.000618 -0.000294 -In 5.78488 8.77366 8.7212 0.000618 0.001621 -0.000294 -In 0.05631 0.05631 0.04849 -0.00058 -0.00058 -0.000821 -In 0.02562 0.02562 5.84326 -0.002203 -0.002203 0.002683 -In 11.69089 5.87231 11.66954 0.001843 0.001687 0.001127 -In 5.87231 11.69089 11.66954 0.001687 0.001843 0.001127 -In 11.70437 5.85984 5.84091 0.001746 -0.00052 0.003318 -In 5.85984 11.70437 5.84091 -0.00052 0.001746 0.003318 -In 5.80004 5.80004 0.04712 -0.001072 -0.001072 0.001129 -In 5.83064 5.83064 5.84403 0.004117 0.004117 0.002871 -In 2.93561 0.00255 8.76645 -0.004017 0.000396 -0.001951 -In 2.92832 8.78143 0.00025 -0.001414 0.00011 -0.00129 -In 0.00255 2.93561 8.76645 0.000396 -0.004017 -0.001951 -In 0.04225 8.80577 2.99389 0.002544 0.000125 -0.000147 -In 8.78143 2.92832 0.00025 0.00011 -0.001414 -0.00129 -In 8.80577 0.04225 2.99389 0.000125 0.002544 -0.000147 -In 2.92708 8.78296 5.80496 0.003807 0.000765 -0.000633 -In 2.92316 5.85386 8.76636 -0.00203 0.002021 -0.001479 -In 8.78296 2.92708 5.80496 0.000765 0.003807 -0.000633 -In 5.85386 2.92316 8.76636 0.002021 -0.00203 -0.001479 -In 8.75817 5.81377 2.99385 -0.000445 -0.001541 0.00053 -In 5.81377 8.75817 2.99385 -0.001541 -0.000445 0.00053 -In 2.92696 2.92696 -0.02423 0.001781 0.001781 0.00186 -In 2.9412 0.01728 2.90594 -6.6e-5 0.00294 0.000109 -In 0.01728 2.9412 2.90594 0.00294 -6.6e-5 0.000109 -In 2.92799 2.92799 5.8475 -0.000709 -0.000709 0.004851 -In 2.91608 5.83874 2.90692 -0.002823 0.00079 -0.004249 -In 5.83874 2.91608 2.90692 0.00079 -0.002823 -0.004249 -P 8.78441 8.78441 9.7916 0.004092 0.004092 0.015018 -P 10.45547 10.45547 10.06572 -0.001355 -0.001355 -0.004317 -P 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-0.000174 -0.000169 -In 8.78879 0.07214 8.72031 -0.000174 0.000502 -0.000169 -In 8.78243 8.78243 0.46804 -0.003878 -0.003878 -0.014575 -In 8.78148 8.78148 5.8758 0.000762 0.000762 0.009035 -In 8.77355 5.78467 8.72099 0.001417 0.001635 -0.001123 -In 5.78467 8.77355 8.72099 0.001635 0.001417 -0.001123 -In 0.05627 0.05627 0.0482 -0.000398 -0.000398 -0.001106 -In 0.02562 0.02562 5.84331 -0.002689 -0.002689 0.001575 -In 11.69075 5.87232 11.66916 0.0017 0.002324 0.002566 -In 5.87232 11.69075 11.66916 0.002324 0.0017 0.002566 -In 11.70448 5.85986 5.84088 0.001545 0.000334 0.002885 -In 5.85986 11.70448 5.84088 0.000334 0.001545 0.002885 -In 5.80011 5.80011 0.04665 -0.001153 -0.001153 0.002665 -In 5.83066 5.83066 5.84418 0.00324 0.00324 0.000719 -In 2.93551 0.00264 8.76662 -0.003952 0.000312 -0.001525 -In 2.92829 8.78158 0.00011 -0.001588 -0.000742 -0.001346 -In 0.00264 2.93551 8.76662 0.000312 -0.003952 -0.001525 -In 0.04273 8.80601 2.99382 0.000966 -0.001565 -0.000859 -In 8.78158 2.92829 0.00011 -0.000742 -0.001588 -0.001346 -In 8.80601 0.04273 2.99382 -0.001565 0.000966 -0.000859 -In 2.92727 8.78309 5.80527 0.004234 -0.000137 0.000325 -In 2.92306 5.85371 8.76667 -0.002461 0.002321 -0.002026 -In 8.78309 2.92727 5.80527 -0.000137 0.004234 0.000325 -In 5.85371 2.92306 8.76667 0.002321 -0.002461 -0.002026 -In 8.75801 5.81341 2.99376 -7.3e-5 -0.000261 -0.000788 -In 5.81341 8.75801 2.99376 -0.000261 -7.3e-5 -0.000788 -In 2.92697 2.92697 -0.02384 0.002381 0.002381 0.003198 -In 2.94115 0.01714 2.90607 0.0002 0.00367 0.000308 -In 0.01714 2.94115 2.90607 0.00367 0.0002 0.000308 -In 2.92799 2.92799 5.84798 -0.000397 -0.000397 0.004212 -In 2.91599 5.83899 2.90678 -0.002767 -0.000786 -0.002404 -In 5.83899 2.91599 2.90678 -0.000786 -0.002767 -0.002404 -P 8.78426 8.78426 9.79267 0.003551 0.003551 0.003667 -P 10.4553 10.4553 10.0658 -0.000481 -0.000481 -0.005101 -P 10.25694 7.30619 7.31388 0.002448 -0.000338 0.002659 -P 7.30619 10.25694 7.31388 -0.000338 0.002448 0.002659 -P 7.11106 7.11106 10.06883 -5.5e-5 -5.5e-5 0.000262 -P 1.51207 10.2614 7.25917 0.001242 -0.001687 -0.002234 -P 1.47024 7.32674 10.2363 -0.00232 0.000972 -0.001431 -P 10.2614 1.51207 7.25917 -0.001687 0.001242 -0.002234 -P 10.32181 7.24225 1.61295 0.002964 -0.005085 0.002669 -P 7.32674 1.47024 10.2363 0.000972 -0.00232 -0.001431 -P 7.24225 10.32181 1.61295 -0.005085 0.002964 0.002669 -P 10.25153 10.25153 4.42015 -0.00352 -0.00352 -8.3e-5 -P 10.23605 4.38634 10.23617 -0.000109 0.001703 3.6e-5 -P 4.38634 10.23605 10.23617 0.001703 -0.000109 3.6e-5 -P 7.31165 7.31165 4.42014 0.005196 0.005196 -0.003086 -P 7.30388 4.34389 7.25812 -0.002045 -0.000521 0.001424 -P 4.34389 7.30388 7.25812 -0.000521 -0.002045 0.001424 -P 1.47565 1.47565 10.2228 0.002723 0.002723 0.002324 -P 1.47358 10.24024 1.47649 1.9e-5 0.002815 -0.001637 -P 10.24024 1.47358 1.47649 0.002815 1.9e-5 -0.001637 -P 1.48223 7.29629 4.38482 -0.000751 -0.003693 0.000168 -P 1.46346 4.39375 7.30383 -0.000681 0.000559 -0.000711 -P 7.29629 1.48223 4.38482 -0.003693 -0.000751 0.000168 -P 4.39375 1.46346 7.30383 0.000559 -0.000681 -0.000711 -P 7.323 4.38301 1.47641 -0.000855 0.001221 -0.001579 -P 4.38301 7.323 1.47641 0.001221 -0.000855 -0.001579 -P 10.26844 4.37465 4.385 -0.000816 -0.001968 -0.000948 -P 4.37465 10.26844 4.385 -0.001968 -0.000816 -0.000948 -P 4.37941 4.37941 10.22406 -0.001951 -0.001951 0.000775 -P 1.47719 1.47719 4.36371 -0.000482 -0.000482 0.003627 -P 1.45651 4.40032 1.42373 -0.001323 -0.000677 -0.001149 -P 4.40032 1.45651 1.42373 -0.000677 -0.001323 -0.001149 -P 4.37919 4.37919 4.36446 -0.000579 -0.000579 0.005678 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.19865984 stress="-1.12836 1.89947 -0.15869 1.89947 -1.12836 -0.15869 -0.15869 -0.15869 3.12125" pbc="T T T" -In 0.07543 8.79293 8.70723 -0.018328 5.0e-6 0.002431 -In 8.79293 0.07543 8.70723 5.0e-6 -0.018328 0.002431 -In 8.78054 8.78054 0.48726 -0.000271 -0.000271 -0.05096 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0.044431 -In 2.9182 5.85333 8.76998 -0.017914 -0.009486 -0.015218 -In 8.78057 2.94707 5.80215 -0.020627 -0.094957 0.044431 -In 5.85333 2.9182 8.76998 -0.009486 -0.017914 -0.015218 -In 8.75474 5.8025 2.99906 -0.00265 0.037888 -0.086213 -In 5.8025 8.75474 2.99906 0.037888 -0.00265 -0.086213 -In 2.93734 2.93734 0.00255 -0.040678 -0.040678 0.014628 -In 2.94026 0.01428 2.92328 -0.017191 0.046482 -0.081032 -In 0.01428 2.94026 2.92328 0.046482 -0.017191 -0.081032 -In 2.93015 2.93015 5.85361 -0.00363 -0.00363 0.03534 -In 2.91871 5.84401 2.91123 -0.026572 -0.04542 -0.003079 -In 5.84401 2.91871 2.91123 -0.04542 -0.026572 -0.003079 -P 8.78082 8.78082 9.80934 -0.00143 -0.00143 0.038789 -P 10.46083 10.46083 10.05741 -0.01206 -0.01206 0.01337 -P 10.2547 7.30584 7.30258 0.004539 0.004425 0.012007 -P 7.30584 10.2547 7.30258 0.004425 0.004539 0.012007 -P 7.09994 7.09994 10.05767 0.029847 0.029847 0.014913 -P 1.51952 10.25951 7.24157 -0.037801 0.023764 0.048275 -P 1.46562 7.33172 10.23621 -0.001296 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0.026186 0.026186 0.035292 -In 11.68087 5.88068 11.67366 0.02035 -0.019552 -0.022073 -In 5.88068 11.68087 11.67366 -0.019552 0.02035 -0.022073 -In 11.70487 5.86233 5.82968 0.006974 0.005989 0.05185 -In 5.86233 11.70487 5.82968 0.005989 0.006974 0.05185 -In 5.79612 5.79612 0.04986 0.021739 0.021739 -0.038838 -In 5.83895 5.83895 5.82901 -0.028692 -0.028692 0.029464 -In 2.9295 0.00257 8.76797 0.009315 0.00513 0.001779 -In 2.92826 8.78376 0.00082 -0.000755 0.003022 -0.021105 -In 0.00257 2.9295 8.76797 0.00513 0.009315 0.001779 -In 0.05208 8.80587 2.99465 1.4e-5 -0.009804 0.0014 -In 8.78376 2.92826 0.00082 0.003022 -0.000755 -0.021105 -In 8.80587 0.05208 2.99465 -0.009804 1.4e-5 0.0014 -In 2.93957 8.77945 5.8048 -0.00687 0.004357 0.033436 -In 2.9169 5.85269 8.76895 0.000322 -0.007132 0.003286 -In 8.77945 2.93957 5.8048 0.004357 -0.00687 0.033436 -In 5.85269 2.9169 8.76895 -0.007132 0.000322 0.003286 -In 8.75416 5.80556 2.99226 0.01277 0.00719 -0.000571 -In 5.80556 8.75416 2.99226 0.00719 0.01277 -0.000571 -In 2.93371 2.93371 0.00455 0.000774 0.000774 -0.057954 -In 2.93894 0.01764 2.91724 0.001873 0.012872 -0.021018 -In 0.01764 2.93894 2.91724 0.012872 0.001873 -0.021018 -In 2.92976 2.92976 5.85624 0.004153 0.004153 -0.001474 -In 2.91655 5.84066 2.91106 0.000477 -0.011587 -0.010264 -In 5.84066 2.91655 2.91106 -0.011587 0.000477 -0.010264 -P 8.78074 8.78074 9.81175 0.002073 0.002073 -0.022757 -P 10.45996 10.45996 10.05824 -0.012929 -0.012929 0.008968 -P 10.25496 7.30612 7.30335 0.003949 0.007929 0.029647 -P 7.30612 10.25496 7.30335 0.007929 0.003949 0.029647 -P 7.10196 7.10196 10.05862 0.027993 0.027993 0.01271 -P 1.51696 10.26107 7.24479 -0.019906 0.016094 0.048876 -P 1.46561 7.33138 10.23657 -0.006111 -0.002237 -0.00447 -P 10.26107 1.51696 7.24479 0.016094 -0.019906 0.048876 -P 10.32176 7.24028 1.63108 0.006985 0.009692 -0.059682 -P 7.33138 1.46561 10.23657 -0.002237 -0.006111 -0.00447 -P 7.24028 10.32176 1.63108 0.009692 0.006985 -0.059682 -P 10.24641 10.24641 4.40516 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2.99272 -0.008259 -0.006001 -0.003808 -In 2.93361 8.78292 5.80958 -0.007663 -0.009777 0.003003 -In 2.91813 5.85129 8.77155 0.004159 0.004879 -0.011613 -In 8.78292 2.93361 5.80958 -0.009777 -0.007663 0.003003 -In 5.85129 2.91813 8.77155 0.004879 0.004159 -0.011613 -In 8.75615 5.80818 2.99025 0.002682 0.004551 0.000265 -In 5.80818 8.75615 2.99025 0.004551 0.002682 0.000265 -In 2.93022 2.93022 -0.01007 -0.003223 -0.003223 -0.008271 -In 2.93981 0.0196 2.91071 0.001159 -0.003999 -0.007358 -In 0.0196 2.93981 2.91071 -0.003999 0.001159 -0.007358 -In 2.92963 2.92963 5.85519 -0.005123 -0.005123 0.002574 -In 2.91539 5.8379 2.9077 -0.000971 0.002562 -0.000189 -In 5.8379 2.91539 2.9077 0.002562 -0.000971 -0.000189 -P 8.7822 8.7822 9.80558 0.002625 0.002625 -0.03448 -P 10.45482 10.45482 10.0601 0.003266 0.003266 0.015437 -P 10.25587 7.30792 7.31232 0.002445 -0.004238 -0.004005 -P 7.30792 10.25587 7.31232 -0.004238 0.002445 -0.004005 -P 7.11015 7.11015 10.06174 -0.001065 -0.001065 0.012855 -P 1.51334 10.26304 7.2574 -0.004266 -0.004362 0.000118 -P 1.46499 7.33047 10.23393 0.012105 -0.005103 0.006869 -P 10.26304 1.51334 7.2574 -0.004362 -0.004266 0.000118 -P 10.32406 7.24093 1.61687 -0.00123 -0.001313 0.008555 -P 7.33047 1.46499 10.23393 -0.005103 0.012105 0.006869 -P 7.24093 10.32406 1.61687 -0.001313 -0.00123 0.008555 -P 10.24962 10.24962 4.41342 0.003612 0.003612 0.013889 -P 10.23486 4.38863 10.23204 0.003641 -0.007295 0.00687 -P 4.38863 10.23486 10.23204 -0.007295 0.003641 0.00687 -P 7.31298 7.31298 4.41455 -0.003092 -0.003092 0.005796 -P 7.2967 4.34422 7.26084 0.013763 -0.00577 -0.006143 -P 4.34422 7.2967 7.26084 -0.00577 0.013763 -0.006143 -P 1.48248 1.48248 10.22917 -0.014039 -0.014039 -0.002747 -P 1.47533 10.24453 1.47388 0.001206 -0.003656 0.002635 -P 10.24453 1.47533 1.47388 -0.003656 0.001206 0.002635 -P 1.48652 7.29766 4.38727 -0.005515 0.006796 0.002519 -P 1.45978 4.39381 7.30559 0.004379 0.002585 0.001803 -P 7.29766 1.48652 4.38727 0.006796 -0.005515 0.002519 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0.275043 -In 8.8366 5.55849 8.8366 -0.025903 0.275043 -0.025903 -In 5.55849 8.8366 8.8366 0.275043 -0.025903 -0.025903 -In 0.00233 0.00233 0.00233 0.001911 0.001911 0.001911 -In 0.03826 0.03826 5.87889 0.028883 0.028883 0.034058 -In 0.03826 5.87889 0.03826 0.028883 0.034058 0.028883 -In 5.87889 0.03826 0.03826 0.034058 0.028883 0.028883 -In 11.67447 5.83679 5.83679 0.046081 0.078607 0.078607 -In 5.83679 11.67447 5.83679 0.078607 0.046081 0.078607 -In 5.83679 5.83679 11.67447 0.078607 0.078607 0.046081 -In 5.93554 5.93554 5.93554 -0.032013 -0.032013 -0.032013 -In 2.94015 0.01963 8.79105 -0.344383 0.283712 -0.195686 -In 2.94015 8.79105 0.01963 -0.344383 -0.195686 0.283712 -In 0.01963 2.94015 8.79105 0.283712 -0.344383 -0.195686 -In 0.01963 8.79105 2.94015 0.283712 -0.195686 -0.344383 -In 8.79105 2.94015 0.01963 -0.195686 -0.344383 0.283712 -In 8.79105 0.01963 2.94015 -0.195686 0.283712 -0.344383 -In 2.93019 8.78423 5.8532 -0.359562 0.085366 -0.204977 -In 2.93019 5.8532 8.78423 -0.359562 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0.017586 -0.042459 0.057125 -P 10.2233 4.37441 4.37441 0.040106 0.062708 0.062708 -P 4.37441 10.2233 4.37441 0.062708 0.040106 0.062708 -P 4.37441 4.37441 10.2233 0.062708 0.062708 0.040106 -P 1.48193 1.48193 4.38788 0.029134 0.029134 0.055943 -P 1.48193 4.38788 1.48193 0.029134 0.055943 0.029134 -P 4.38788 1.48193 1.48193 0.055943 0.029134 0.029134 -P 4.4468 4.4468 4.4468 -0.023268 -0.023268 -0.023268 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39777236 stress="0.52632 0.05655 0.05655 0.05655 0.52632 0.05655 0.05655 0.05655 0.52632" pbc="T T T" -In 0.03751 8.80325 8.80325 0.005471 -0.007352 -0.007352 -In 8.80325 0.03751 8.80325 -0.007352 0.005471 -0.007352 -In 8.80325 8.80325 0.03751 -0.007352 -0.007352 0.005471 -In 8.83185 8.83185 5.59742 -0.005536 -0.005536 0.001137 -In 8.83185 5.59742 8.83185 -0.005536 0.001137 -0.005536 -In 5.59742 8.83185 8.83185 0.001137 -0.005536 -0.005536 -In -0.00895 -0.00895 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5.83121 2.89409 0.003802 -0.00177 0.000954 -In 5.83121 8.78813 2.89409 -0.00177 0.003802 0.000954 -In 2.93619 2.93619 0.01657 -0.004171 -0.004171 -0.005804 -In 2.93619 0.01657 2.93619 -0.004171 -0.005804 -0.004171 -In 0.01657 2.93619 2.93619 -0.005804 -0.004171 -0.004171 -In 2.95844 2.95844 5.85047 0.005005 0.005005 0.006446 -In 2.95844 5.85047 2.95844 0.005005 0.006446 0.005005 -In 5.85047 2.95844 2.95844 0.006446 0.005005 0.005005 -P 8.11503 8.11503 8.11503 0.005964 0.005964 0.005964 -P 10.24046 10.24046 10.24046 0.005175 0.005175 0.005175 -P 10.22664 7.37323 7.37323 -0.003301 -0.007972 -0.007972 -P 7.37323 10.22664 7.37323 -0.007972 -0.003301 -0.007972 -P 7.37323 7.37323 10.22664 -0.007972 -0.007972 -0.003301 -P 1.47983 10.25898 7.32563 0.00484 -0.002764 -0.001748 -P 1.47983 7.32563 10.25898 0.00484 -0.001748 -0.002764 -P 10.25898 1.47983 7.32563 -0.002764 0.00484 -0.001748 -P 10.25898 7.32563 1.47983 -0.002764 -0.001748 0.00484 -P 7.32563 1.47983 10.25898 -0.001748 0.00484 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0.04392 -0.010122 -0.005201 -0.010122 -In 5.88172 0.04392 0.04392 -0.005201 -0.010122 -0.010122 -In 11.68389 5.84886 5.84886 -0.00276 -0.003078 -0.003078 -In 5.84886 11.68389 5.84886 -0.003078 -0.00276 -0.003078 -In 5.84886 5.84886 11.68389 -0.003078 -0.003078 -0.00276 -In 5.9363 5.9363 5.9363 0.002356 0.002356 0.002356 -In 2.90738 0.04025 8.78116 -0.001067 -0.000302 0.002226 -In 2.90738 8.78116 0.04025 -0.001067 0.002226 -0.000302 -In 0.04025 2.90738 8.78116 -0.000302 -0.001067 0.002226 -In 0.04025 8.78116 2.90738 -0.000302 0.002226 -0.001067 -In 8.78116 2.90738 0.04025 0.002226 -0.001067 -0.000302 -In 8.78116 0.04025 2.90738 0.002226 -0.000302 -0.001067 -In 2.89351 8.78821 5.83096 0.002642 0.001291 -0.004077 -In 2.89351 5.83096 8.78821 0.002642 -0.004077 0.001291 -In 8.78821 2.89351 5.83096 0.001291 0.002642 -0.004077 -In 5.83096 2.89351 8.78821 -0.004077 0.002642 0.001291 -In 8.78821 5.83096 2.89351 0.001291 -0.004077 0.002642 -In 5.83096 8.78821 2.89351 -0.004077 0.001291 0.002642 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1.49195 0.006172 6.7e-5 0.006172 -P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 -P 4.45219 4.45219 4.45219 -0.001254 -0.001254 -0.001254 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815676 stress="0.51219 0.04433 0.04433 0.04433 0.51219 0.04433 0.04433 0.04433 0.51219" pbc="T T T" -In 0.03881 8.80171 8.80171 -0.007682 -0.002169 -0.002169 -In 8.80171 0.03881 8.80171 -0.002169 -0.007682 -0.002169 -In 8.80171 8.80171 0.03881 -0.002169 -0.002169 -0.007682 -In 8.83009 8.83009 5.59786 0.002522 0.002522 -0.000909 -In 8.83009 5.59786 8.83009 0.002522 -0.000909 0.002522 -In 5.59786 8.83009 8.83009 -0.000909 0.002522 0.002522 -In -0.00904 -0.00904 -0.00904 -0.000318 -0.000318 -0.000318 -In 0.04313 0.04313 5.88121 -0.002544 -0.002544 -0.003086 -In 0.04313 5.88121 0.04313 -0.002544 -0.003086 -0.002544 -In 5.88121 0.04313 0.04313 -0.003086 -0.002544 -0.002544 -In 11.6845 5.8483 5.8483 -0.001767 -0.001281 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0.000833 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" -In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 -In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 -In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 -In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 -In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 -In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 -In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 -In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 -In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 -In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 -In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 -In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 -In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 -In 5.93806 5.93806 5.93806 0.000672 0.000672 0.000672 -In 2.90637 0.04016 8.78226 -0.000159 -0.001173 0.000702 -In 2.90637 8.78226 0.04016 -0.000159 0.000702 -0.001173 -In 0.04016 2.90637 8.78226 -0.001173 -0.000159 0.000702 -In 0.04016 8.78226 2.90637 -0.001173 0.000702 -0.000159 -In 8.78226 2.90637 0.04016 0.000702 -0.000159 -0.001173 -In 8.78226 0.04016 2.90637 0.000702 -0.001173 -0.000159 -In 2.89332 8.78843 5.83024 0.000894 0.001117 0.000343 -In 2.89332 5.83024 8.78843 0.000894 0.000343 0.001117 -In 8.78843 2.89332 5.83024 0.001117 0.000894 0.000343 -In 5.83024 2.89332 8.78843 0.000343 0.000894 0.001117 -In 8.78843 5.83024 2.89332 0.001117 0.000343 0.000894 -In 5.83024 8.78843 2.89332 0.000343 0.001117 0.000894 -In 2.9371 2.9371 0.01686 -0.001086 -0.001086 0.001359 -In 2.9371 0.01686 2.9371 -0.001086 0.001359 -0.001086 -In 0.01686 2.9371 2.9371 0.001359 -0.001086 -0.001086 -In 2.96025 2.96025 5.85172 0.001957 0.001957 0.003702 -In 2.96025 5.85172 2.96025 0.001957 0.003702 0.001957 -In 5.85172 2.96025 2.96025 0.003702 0.001957 0.001957 -P 8.11801 8.11801 8.11801 0.000619 0.000619 0.000619 -P 10.23997 10.23997 10.23997 -0.00018 -0.00018 -0.00018 -P 10.22701 7.37134 7.37134 0.002858 -0.004068 -0.004068 -P 7.37134 10.22701 7.37134 -0.004068 0.002858 -0.004068 -P 7.37134 7.37134 10.22701 -0.004068 -0.004068 0.002858 -P 1.48026 10.25889 7.32492 -0.000483 0.001969 0.001421 -P 1.48026 7.32492 10.25889 -0.000483 0.001421 0.001969 -P 10.25889 1.48026 7.32492 0.001969 -0.000483 0.001421 -P 10.25889 7.32492 1.48026 0.001969 0.001421 -0.000483 -P 7.32492 1.48026 10.25889 0.001421 -0.000483 0.001969 -P 7.32492 10.25889 1.48026 0.001421 0.001969 -0.000483 -P 10.3354 10.3354 4.32356 -0.005402 -0.005402 0.003963 -P 10.3354 4.32356 10.3354 -0.005402 0.003963 -0.005402 -P 4.32356 10.3354 10.3354 0.003963 -0.005402 -0.005402 -P 7.31215 7.31215 4.31853 -0.00546 -0.00546 -0.001947 -P 7.31215 4.31853 7.31215 -0.00546 -0.001947 -0.00546 -P 4.31853 7.31215 7.31215 -0.001947 -0.00546 -0.00546 -P 1.46975 1.46975 10.27359 -0.000826 -0.000826 -0.003634 -P 1.46975 10.27359 1.46975 -0.000826 -0.003634 -0.000826 -P 10.27359 1.46975 1.46975 -0.003634 -0.000826 -0.000826 -P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 -P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 -P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 -P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 -P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 -P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 -P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 -P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 -P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 -P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 -P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 -P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 -P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" -In 0.03814 8.80095 8.80095 -0.002242 0.001064 0.001064 -In 8.80095 0.03814 8.80095 0.001064 -0.002242 0.001064 -In 8.80095 8.80095 0.03814 0.001064 0.001064 -0.002242 -In 8.82984 8.82984 5.59788 -0.002658 -0.002658 0.000796 -In 8.82984 5.59788 8.82984 -0.002658 0.000796 -0.002658 -In 5.59788 8.82984 8.82984 0.000796 -0.002658 -0.002658 -In -0.00907 -0.00907 -0.00907 -0.002267 -0.002267 -0.002267 -In 0.04258 0.04258 5.88061 0.002754 0.002754 0.000148 -In 0.04258 5.88061 0.04258 0.002754 0.000148 0.002754 -In 5.88061 0.04258 0.04258 0.000148 0.002754 0.002754 -In 11.68478 5.84785 5.84785 0.002481 -0.001369 -0.001369 -In 5.84785 11.68478 5.84785 -0.001369 0.002481 -0.001369 -In 5.84785 5.84785 11.68478 -0.001369 -0.001369 0.002481 -In 5.93867 5.93867 5.93867 -3.2e-5 -3.2e-5 -3.2e-5 -In 2.90604 0.04002 8.78266 0.001755 -0.00038 -0.001754 -In 2.90604 8.78266 0.04002 0.001755 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8.17976 2.3313 5.25875 -0.060064 -0.032137 0.064774 -In 5.25875 2.3313 8.17976 0.064774 -0.032137 -0.060064 -In 8.17976 5.25875 2.3313 -0.060064 0.064774 -0.032137 -In 5.25875 8.17976 2.3313 0.064774 -0.060064 -0.032137 -In 2.39021 2.39021 11.13602 -0.386449 -0.386449 0.274356 -In 2.39021 11.13602 2.39021 -0.386449 0.274356 -0.386449 -In 11.13602 2.39021 2.39021 0.274356 -0.386449 -0.386449 -In 2.34192 2.34192 5.26749 0.001013 0.001013 -0.046492 -In 2.34192 5.26749 2.34192 0.001013 -0.046492 0.001013 -In 5.26749 2.34192 2.34192 -0.046492 0.001013 0.001013 -P 8.58072 8.58072 8.58072 0.036838 0.036838 0.036838 -P 9.88956 9.88956 9.88956 -0.048012 -0.048012 -0.048012 -P 9.72827 6.66564 6.66564 -0.024437 0.015007 0.015007 -P 6.66564 9.72827 6.66564 0.015007 -0.024437 0.015007 -P 6.66564 6.66564 9.72827 0.015007 0.015007 -0.024437 -P 0.88927 9.68321 6.71935 -0.000938 -0.011222 -0.017998 -P 0.88927 6.71935 9.68321 -0.000938 -0.017998 -0.011222 -P 9.68321 0.88927 6.71935 -0.011222 -0.000938 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11.12157 5.25332 0.010293 0.010293 -0.007003 -In 11.12157 5.25332 11.12157 0.010293 -0.007003 0.010293 -In 5.25332 11.12157 11.12157 -0.007003 0.010293 0.010293 -In 11.10646 5.19779 5.19779 -0.00107 0.002555 0.002555 -In 5.19779 11.10646 5.19779 0.002555 -0.00107 0.002555 -In 5.19779 5.19779 11.10646 0.002555 0.002555 -0.00107 -In 5.26834 5.26834 5.26834 0.001483 0.001483 0.001483 -In 2.35765 11.12177 8.19385 0.003621 0.002288 0.000717 -In 2.35765 8.19385 11.12177 0.003621 0.000717 0.002288 -In 11.12177 2.35765 8.19385 0.002288 0.003621 0.000717 -In 11.12177 8.19385 2.35765 0.002288 0.000717 0.003621 -In 8.19385 2.35765 11.12177 0.000717 0.003621 0.002288 -In 8.19385 11.12177 2.35765 0.000717 0.002288 0.003621 -In 2.32957 8.17278 5.27149 -0.003577 -0.003531 -0.003458 -In 2.32957 5.27149 8.17278 -0.003577 -0.003458 -0.003531 -In 8.17278 2.32957 5.27149 -0.003531 -0.003577 -0.003458 -In 5.27149 2.32957 8.17278 -0.003458 -0.003577 -0.003531 -In 8.17278 5.27149 2.32957 -0.003531 -0.003458 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6.67907 9.72131 6.5e-5 6.5e-5 0.007234 -P 0.88727 9.68049 6.72048 0.004762 0.000884 0.000119 -P 0.88727 6.72048 9.68049 0.004762 0.000119 0.000884 -P 9.68049 0.88727 6.72048 0.000884 0.004762 0.000119 -P 9.68049 6.72048 0.88727 0.000884 0.000119 0.004762 -P 6.72048 0.88727 9.68049 0.000119 0.004762 0.000884 -P 6.72048 9.68049 0.88727 0.000119 0.000884 0.004762 -P 9.65773 9.65773 3.81111 0.00192 0.00192 -0.002695 -P 9.65773 3.81111 9.65773 0.00192 -0.002695 0.00192 -P 3.81111 9.65773 9.65773 -0.002695 0.00192 0.00192 -P 6.73767 6.73767 3.81429 0.000765 0.000765 -0.001894 -P 6.73767 3.81429 6.73767 0.000765 -0.001894 0.000765 -P 3.81429 6.73767 6.73767 -0.001894 0.000765 0.000765 -P 0.92076 0.92076 9.63908 0.000223 0.000223 0.001854 -P 0.92076 9.63908 0.92076 0.000223 0.001854 0.000223 -P 9.63908 0.92076 0.92076 0.001854 0.000223 0.000223 -P 0.87136 6.71255 3.80477 0.002085 -0.002508 -0.00336 -P 0.87136 3.80477 6.71255 0.002085 -0.00336 -0.002508 -P 6.71255 0.87136 3.80477 -0.002508 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5.27048 8.1729 0.000605 0.001019 -0.004787 -In 8.1729 2.32958 5.27048 -0.004787 0.000605 0.001019 -In 5.27048 2.32958 8.1729 0.001019 0.000605 -0.004787 -In 8.1729 5.27048 2.32958 -0.004787 0.001019 0.000605 -In 5.27048 8.1729 2.32958 0.001019 -0.004787 0.000605 -In 2.35796 2.35796 11.13259 0.000642 0.000642 -0.000163 -In 2.35796 11.13259 2.35796 0.000642 -0.000163 0.000642 -In 11.13259 2.35796 2.35796 -0.000163 0.000642 0.000642 -In 2.34825 2.34825 5.27594 0.001138 0.001138 -0.008586 -In 2.34825 5.27594 2.34825 0.001138 -0.008586 0.001138 -In 5.27594 2.34825 2.34825 -0.008586 0.001138 0.001138 -P 8.56753 8.56753 8.56753 0.010386 0.010386 0.010386 -P 9.87604 9.87604 9.87604 -0.020934 -0.020934 -0.020934 -P 9.7216 6.67931 6.67931 0.009103 -0.000456 -0.000456 -P 6.67931 9.7216 6.67931 -0.000456 0.009103 -0.000456 -P 6.67931 6.67931 9.7216 -0.000456 -0.000456 0.009103 -P 0.88759 9.68078 6.72032 0.004954 -0.000192 0.000612 -P 0.88759 6.72032 9.68078 0.004954 0.000612 -0.000192 -P 9.68078 0.88759 6.72032 -0.000192 0.004954 0.000612 -P 9.68078 6.72032 0.88759 -0.000192 0.000612 0.004954 -P 6.72032 0.88759 9.68078 0.000612 0.004954 -0.000192 -P 6.72032 9.68078 0.88759 0.000612 -0.000192 0.004954 -P 9.65797 9.65797 3.81131 0.003024 0.003024 -0.005267 -P 9.65797 3.81131 9.65797 0.003024 -0.005267 0.003024 -P 3.81131 9.65797 9.65797 -0.005267 0.003024 0.003024 -P 6.73773 6.73773 3.81432 0.001228 0.001228 -0.002377 -P 6.73773 3.81432 6.73773 0.001228 -0.002377 0.001228 -P 3.81432 6.73773 6.73773 -0.002377 0.001228 0.001228 -P 0.92034 0.92034 9.63939 0.001557 0.001557 -0.002666 -P 0.92034 9.63939 0.92034 0.001557 -0.002666 0.001557 -P 9.63939 0.92034 0.92034 -0.002666 0.001557 0.001557 -P 0.8715 6.71202 3.80424 0.002916 2.4e-5 0.001648 -P 0.8715 3.80424 6.71202 0.002916 0.001648 2.4e-5 -P 6.71202 0.8715 3.80424 2.4e-5 0.002916 0.001648 -P 3.80424 0.8715 6.71202 0.001648 0.002916 2.4e-5 -P 6.71202 3.80424 0.8715 2.4e-5 0.001648 0.002916 -P 3.80424 6.71202 0.8715 0.001648 2.4e-5 0.002916 -P 9.6173 3.77014 3.77014 0.001699 -0.004616 -0.004616 -P 3.77014 9.6173 3.77014 -0.004616 0.001699 -0.004616 -P 3.77014 3.77014 9.6173 -0.004616 -0.004616 0.001699 -P 0.88838 0.88838 3.80765 -0.004001 -0.004001 0.00015 -P 0.88838 3.80765 0.88838 -0.004001 0.00015 -0.004001 -P 3.80765 0.88838 0.88838 0.00015 -0.004001 -0.004001 -P 3.80674 3.80674 3.80674 0.002352 0.002352 0.002352 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82668664 stress="-2.0243 1.74753 1.74753 1.74753 -2.0243 1.74753 1.74753 1.74753 -2.0243" pbc="T T T" -In 11.19026 8.20252 8.20252 0.004576 -0.003564 -0.003564 -In 8.20252 11.19026 8.20252 -0.003564 0.004576 -0.003564 -In 8.20252 8.20252 11.19026 -0.003564 -0.003564 0.004576 -In 8.20289 8.20289 5.2945 -0.001907 -0.001907 0.002362 -In 8.20289 5.2945 8.20289 -0.001907 0.002362 -0.001907 -In 5.2945 8.20289 8.20289 0.002362 -0.001907 -0.001907 -In 11.32442 11.32442 11.32442 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2.32957 -0.0033 0.001944 0.001203 -In 5.27006 8.17253 2.32957 0.001944 -0.0033 0.001203 -In 2.35756 2.35756 11.13246 0.00099 0.00099 0.00174 -In 2.35756 11.13246 2.35756 0.00099 0.00174 0.00099 -In 11.13246 2.35756 2.35756 0.00174 0.00099 0.00099 -In 2.34843 2.34843 5.27475 -0.000676 -0.000676 -0.002878 -In 2.34843 5.27475 2.34843 -0.000676 -0.002878 -0.000676 -In 5.27475 2.34843 2.34843 -0.002878 -0.000676 -0.000676 -P 8.56731 8.56731 8.56731 -0.006611 -0.006611 -0.006611 -P 9.87388 9.87388 9.87388 0.002047 0.002047 0.002047 -P 9.72267 6.67955 6.67955 0.003671 -0.0002 -0.0002 -P 6.67955 9.72267 6.67955 -0.0002 0.003671 -0.0002 -P 6.67955 6.67955 9.72267 -0.0002 -0.0002 0.003671 -P 0.88837 9.68108 6.7202 0.0013 -0.001512 0.000828 -P 0.88837 6.7202 9.68108 0.0013 0.000828 -0.001512 -P 9.68108 0.88837 6.7202 -0.001512 0.0013 0.000828 -P 9.68108 6.7202 0.88837 -0.001512 0.000828 0.0013 -P 6.7202 0.88837 9.68108 0.000828 0.0013 -0.001512 -P 6.7202 9.68108 0.88837 0.000828 -0.001512 0.0013 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0.000173 -In 11.10396 5.19882 5.19882 1.5e-5 -0.000204 -0.000204 -In 5.19882 11.10396 5.19882 -0.000204 1.5e-5 -0.000204 -In 5.19882 5.19882 11.10396 -0.000204 -0.000204 1.5e-5 -In 5.268 5.268 5.268 0.006142 0.006142 0.006142 -In 2.36097 11.12235 8.19283 -0.002309 -0.000375 0.001319 -In 2.36097 8.19283 11.12235 -0.002309 0.001319 -0.000375 -In 11.12235 2.36097 8.19283 -0.000375 -0.002309 0.001319 -In 11.12235 8.19283 2.36097 -0.000375 0.001319 -0.002309 -In 8.19283 2.36097 11.12235 0.001319 -0.002309 -0.000375 -In 8.19283 11.12235 2.36097 0.001319 -0.000375 -0.002309 -In 2.32957 8.17248 5.27 0.001278 -0.003389 0.001688 -In 2.32957 5.27 8.17248 0.001278 0.001688 -0.003389 -In 8.17248 2.32957 5.27 -0.003389 0.001278 0.001688 -In 5.27 2.32957 8.17248 0.001688 0.001278 -0.003389 -In 8.17248 5.27 2.32957 -0.003389 0.001688 0.001278 -In 5.27 8.17248 2.32957 0.001688 -0.003389 0.001278 -In 2.3575 2.3575 11.13245 0.000664 0.000664 0.001906 -In 2.3575 11.13245 2.3575 0.000664 0.001906 0.000664 -In 11.13245 2.3575 2.3575 0.001906 0.000664 0.000664 -In 2.34845 2.34845 5.27457 -0.000871 -0.000871 -0.002679 -In 2.34845 5.27457 2.34845 -0.000871 -0.002679 -0.000871 -In 5.27457 2.34845 2.34845 -0.002679 -0.000871 -0.000871 -P 8.56728 8.56728 8.56728 -0.009163 -0.009163 -0.009163 -P 9.87356 9.87356 9.87356 0.005443 0.005443 0.005443 -P 9.72283 6.67958 6.67958 0.002864 -0.00016 -0.00016 -P 6.67958 9.72283 6.67958 -0.00016 0.002864 -0.00016 -P 6.67958 6.67958 9.72283 -0.00016 -0.00016 0.002864 -P 0.88848 9.68113 6.72019 0.000742 -0.00169 0.000861 -P 0.88848 6.72019 9.68113 0.000742 0.000861 -0.00169 -P 9.68113 0.88848 6.72019 -0.00169 0.000742 0.000861 -P 9.68113 6.72019 0.88848 -0.00169 0.000861 0.000742 -P 6.72019 0.88848 9.68113 0.000861 0.000742 -0.00169 -P 6.72019 9.68113 0.88848 0.000861 -0.00169 0.000742 -P 9.65857 9.65857 3.81107 0.002421 0.002421 -0.002339 -P 9.65857 3.81107 9.65857 0.002421 -0.002339 0.002421 -P 3.81107 9.65857 9.65857 -0.002339 0.002421 0.002421 -P 6.73793 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5.19606 11.11103 0.001535 0.001535 -0.015378 -In 5.26823 5.26823 5.26823 0.001363 0.001363 0.001363 -In 2.35571 11.12417 8.19561 0.006789 -0.008397 -0.007076 -In 2.35571 8.19561 11.12417 0.006789 -0.007076 -0.008397 -In 11.12417 2.35571 8.19561 -0.008397 0.006789 -0.007076 -In 11.12417 8.19561 2.35571 -0.008397 -0.007076 0.006789 -In 8.19561 2.35571 11.12417 -0.007076 0.006789 -0.008397 -In 8.19561 11.12417 2.35571 -0.007076 -0.008397 0.006789 -In 2.32791 8.17154 5.26973 0.011524 0.00609 0.006836 -In 2.32791 5.26973 8.17154 0.011524 0.006836 0.00609 -In 8.17154 2.32791 5.26973 0.00609 0.011524 0.006836 -In 5.26973 2.32791 8.17154 0.006836 0.011524 0.00609 -In 8.17154 5.26973 2.32791 0.00609 0.006836 0.011524 -In 5.26973 8.17154 2.32791 0.006836 0.00609 0.011524 -In 2.3641 2.3641 11.13871 -0.012685 -0.012685 -0.004948 -In 2.3641 11.13871 2.3641 -0.012685 -0.004948 -0.012685 -In 11.13871 2.3641 2.3641 -0.004948 -0.012685 -0.012685 -In 2.34816 2.34816 5.27322 -0.003978 -0.003978 -0.001115 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82456606 stress="-2.00434 1.86307 1.86307 1.86307 -2.00434 1.86307 1.86307 1.86307 -2.00434" pbc="T T T" -In 11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 -In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 -In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 -In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 -In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 -In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 -In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 -In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 -In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 -In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 -In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 -In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 -In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 -In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 -In 2.35659 11.12299 8.19481 0.003758 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1.85741 1.85741 -2.01219" pbc="T T T" -In 11.18696 8.19775 8.19775 -0.009456 0.007701 0.007701 -In 8.19775 11.18696 8.19775 0.007701 -0.009456 0.007701 -In 8.19775 8.19775 11.18696 0.007701 0.007701 -0.009456 -In 8.20102 8.20102 5.29558 -0.001255 -0.001255 -0.001822 -In 8.20102 5.29558 8.20102 -0.001255 -0.001822 -0.001255 -In 5.29558 8.20102 8.20102 -0.001822 -0.001255 -0.001255 -In 11.33002 11.33002 11.33002 0.012253 0.012253 0.012253 -In 11.12031 11.12031 5.25365 0.011339 0.011339 -0.007025 -In 11.12031 5.25365 11.12031 0.011339 -0.007025 0.011339 -In 5.25365 11.12031 11.12031 -0.007025 0.011339 0.011339 -In 11.10833 5.197 5.197 -0.005534 0.003724 0.003724 -In 5.197 11.10833 5.197 0.003724 -0.005534 0.003724 -In 5.197 5.197 11.10833 0.003724 0.003724 -0.005534 -In 5.26811 5.26811 5.26811 0.003826 0.003826 0.003826 -In 2.35685 11.12265 8.19458 0.002534 -0.000971 -0.002349 -In 2.35685 8.19458 11.12265 0.002534 -0.002349 -0.000971 -In 11.12265 2.35685 8.19458 -0.000971 0.002534 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0.007528 -In 8.78064 8.78064 0.15889 0.007528 0.007528 -0.017441 -In 8.78064 8.78064 5.69487 0.004658 0.004658 0.084469 -In 8.78064 5.69487 8.78064 0.004658 0.084469 0.004658 -In 5.69487 8.78064 8.78064 0.084469 0.004658 0.004658 -In 11.69737 11.69737 11.69737 0.03287 0.03287 0.03287 -In 0.00748 0.00748 5.84628 0.039056 0.039056 0.019327 -In 0.00748 5.84628 0.00748 0.039056 0.019327 0.039056 -In 5.84628 0.00748 0.00748 0.019327 0.039056 0.039056 -In 11.69737 5.8639 5.8639 0.028154 -0.000793 -0.000793 -In 5.8639 11.69737 5.8639 -0.000793 0.028154 -0.000793 -In 5.8639 5.8639 11.69737 -0.000793 -0.000793 0.028154 -In 5.84628 5.84628 5.84628 -0.01313 -0.01313 -0.01313 -In 2.95222 0.02749 8.78765 -0.251427 0.147863 -0.068426 -In 2.95222 8.78765 0.02749 -0.251427 -0.068426 0.147863 -In 0.02749 2.95222 8.78765 0.147863 -0.251427 -0.068426 -In 0.02749 8.78765 2.95222 0.147863 -0.068426 -0.251427 -In 8.78765 2.95222 0.02749 -0.068426 -0.251427 0.147863 -In 8.78765 0.02749 2.95222 -0.068426 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0.023429 -0.003718 0.023429 -In 8.77186 8.77186 0.17879 0.023429 0.023429 -0.003718 -In 8.77975 8.77975 5.7102 0.003387 0.003387 0.01986 -In 8.77975 5.7102 8.77975 0.003387 0.01986 0.003387 -In 5.7102 8.77975 8.77975 0.01986 0.003387 0.003387 -In 11.69572 11.69572 11.69572 0.025978 0.025978 0.025978 -In 0.00537 0.00537 5.84449 0.003337 0.003337 0.002832 -In 0.00537 5.84449 0.00537 0.003337 0.002832 0.003337 -In 5.84449 0.00537 0.00537 0.002832 0.003337 0.003337 -In 11.6634 5.88477 5.88477 0.017424 -0.018915 -0.018915 -In 5.88477 11.6634 5.88477 -0.018915 0.017424 -0.018915 -In 5.88477 5.88477 11.6634 -0.018915 -0.018915 0.017424 -In 5.84936 5.84936 5.84936 0.00012 0.00012 0.00012 -In 2.9337 0.04044 8.77767 0.008725 -0.00741 -0.004351 -In 2.9337 8.77767 0.04044 0.008725 -0.004351 -0.00741 -In 0.04044 2.9337 8.77767 -0.00741 0.008725 -0.004351 -In 0.04044 8.77767 2.9337 -0.00741 -0.004351 0.008725 -In 8.77767 2.9337 0.04044 -0.004351 0.008725 -0.00741 -In 8.77767 0.04044 2.9337 -0.004351 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10.25743 0.013964 0.012359 0.012359 -P 7.30434 7.30434 4.37652 -0.002321 -0.002321 0.017186 -P 7.30434 4.37652 7.30434 -0.002321 0.017186 -0.002321 -P 4.37652 7.30434 7.30434 0.017186 -0.002321 -0.002321 -P 1.46027 1.46027 10.22457 -0.002887 -0.002887 -0.012317 -P 1.46027 10.22457 1.46027 -0.002887 -0.012317 -0.002887 -P 10.22457 1.46027 1.46027 -0.012317 -0.002887 -0.002887 -P 1.45935 7.28217 4.39297 0.007177 0.002531 0.007749 -P 1.45935 4.39297 7.28217 0.007177 0.007749 0.002531 -P 7.28217 1.45935 4.39297 0.002531 0.007177 0.007749 -P 4.39297 1.45935 7.28217 0.007749 0.007177 0.002531 -P 7.28217 4.39297 1.45935 0.002531 0.007749 0.007177 -P 4.39297 7.28217 1.45935 0.007749 0.002531 0.007177 -P 10.2317 4.37108 4.37108 0.022167 -0.009287 -0.009287 -P 4.37108 10.2317 4.37108 -0.009287 0.022167 -0.009287 -P 4.37108 4.37108 10.2317 -0.009287 -0.009287 0.022167 -P 1.45987 1.45987 4.37257 0.003435 0.003435 0.014432 -P 1.45987 4.37257 1.45987 0.003435 0.014432 0.003435 -P 4.37257 1.45987 1.45987 0.014432 0.003435 0.003435 -P 4.38196 4.38196 4.38196 0.01198 0.01198 0.01198 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74103317 stress="-0.02855 -0.12813 -0.12813 -0.12813 -0.02855 -0.12813 -0.12813 -0.12813 -0.02855" pbc="T T T" -In 0.1643 8.78402 8.78402 0.001774 0.006653 0.006653 -In 8.78402 0.1643 8.78402 0.006653 0.001774 0.006653 -In 8.78402 8.78402 0.1643 0.006653 0.006653 0.001774 -In 8.78992 8.78992 5.79687 -0.004249 -0.004249 -0.011157 -In 8.78992 5.79687 8.78992 -0.004249 -0.011157 -0.004249 -In 5.79687 8.78992 8.78992 -0.011157 -0.004249 -0.004249 -In 0.0547 0.0547 0.0547 0.017793 0.017793 0.017793 -In 0.00345 0.00345 5.83716 -0.00837 -0.00837 -0.012281 -In 0.00345 5.83716 0.00345 -0.00837 -0.012281 -0.00837 -In 5.83716 0.00345 0.00345 -0.012281 -0.00837 -0.00837 -In 11.66077 5.84436 5.84436 0.016249 -0.008428 -0.008428 -In 5.84436 11.66077 5.84436 -0.008428 0.016249 -0.008428 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0.028247 -In 2.9206 5.8345 2.9206 -0.006372 0.028247 -0.006372 -In 5.8345 2.9206 2.9206 0.028247 -0.006372 -0.006372 -P 8.9514 8.9514 8.9514 0.007581 0.007581 0.007581 -P 10.24598 10.24598 10.24598 0.034556 0.034556 0.034556 -P 10.24622 7.36803 7.36803 -0.004587 -0.022424 -0.022424 -P 7.36803 10.24622 7.36803 -0.022424 -0.004587 -0.022424 -P 7.36803 7.36803 10.24622 -0.022424 -0.022424 -0.004587 -P 1.50832 10.27343 7.27586 -0.003301 0.002494 -0.001931 -P 1.50832 7.27586 10.27343 -0.003301 -0.001931 0.002494 -P 10.27343 1.50832 7.27586 0.002494 -0.003301 -0.001931 -P 10.27343 7.27586 1.50832 0.002494 -0.001931 -0.003301 -P 7.27586 1.50832 10.27343 -0.001931 -0.003301 0.002494 -P 7.27586 10.27343 1.50832 -0.001931 0.002494 -0.003301 -P 10.25762 10.25762 4.36487 -0.000608 -0.000608 0.021431 -P 10.25762 4.36487 10.25762 -0.000608 0.021431 -0.000608 -P 4.36487 10.25762 10.25762 0.021431 -0.000608 -0.000608 -P 7.30608 7.30608 4.38008 -0.003112 -0.003112 0.016212 -P 7.30608 4.38008 7.30608 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0.026656 -In 2.94676 0.02165 8.76197 0.011873 -0.012736 0.011708 -In 2.94676 8.76197 0.02165 0.011873 0.011708 -0.012736 -In 0.02165 2.94676 8.76197 -0.012736 0.011873 0.011708 -In 0.02165 8.76197 2.94676 -0.012736 0.011708 0.011873 -In 8.76197 2.94676 0.02165 0.011708 0.011873 -0.012736 -In 8.76197 0.02165 2.94676 0.011708 -0.012736 0.011873 -In 2.92954 8.75296 5.82633 -0.010343 -0.007977 0.010251 -In 2.92954 5.82633 8.75296 -0.010343 0.010251 -0.007977 -In 8.75296 2.92954 5.82633 -0.007977 -0.010343 0.010251 -In 5.82633 2.92954 8.75296 0.010251 -0.010343 -0.007977 -In 8.75296 5.82633 2.92954 -0.007977 0.010251 -0.010343 -In 5.82633 8.75296 2.92954 0.010251 -0.007977 -0.010343 -In 2.92566 2.92566 -0.01538 -0.044087 -0.044087 0.042916 -In 2.92566 -0.01538 2.92566 -0.044087 0.042916 -0.044087 -In -0.01538 2.92566 2.92566 0.042916 -0.044087 -0.044087 -In 2.92059 2.92059 5.83118 -0.015787 -0.015787 0.03121 -In 2.92059 5.83118 2.92059 -0.015787 0.03121 -0.015787 -In 5.83118 2.92059 2.92059 0.03121 -0.015787 -0.015787 -P 8.96994 8.96994 8.96994 0.011021 0.011021 0.011021 -P 10.26193 10.26193 10.26193 0.058685 0.058685 0.058685 -P 10.26101 7.34882 7.34882 0.005318 -0.023428 -0.023428 -P 7.34882 10.26101 7.34882 -0.023428 0.005318 -0.023428 -P 7.34882 7.34882 10.26101 -0.023428 -0.023428 0.005318 -P 1.50693 10.27116 7.27678 -0.014392 0.008409 -0.006714 -P 1.50693 7.27678 10.27116 -0.014392 -0.006714 0.008409 -P 10.27116 1.50693 7.27678 0.008409 -0.014392 -0.006714 -P 10.27116 7.27678 1.50693 0.008409 -0.006714 -0.014392 -P 7.27678 1.50693 10.27116 -0.006714 -0.014392 0.008409 -P 7.27678 10.27116 1.50693 -0.006714 0.008409 -0.014392 -P 10.258 10.258 4.3665 -0.026294 -0.026294 0.035697 -P 10.258 4.3665 10.258 -0.026294 0.035697 -0.026294 -P 4.3665 10.258 10.258 0.035697 -0.026294 -0.026294 -P 7.30955 7.30955 4.38721 -0.004851 -0.004851 0.013906 -P 7.30955 4.38721 7.30955 -0.004851 0.013906 -0.004851 -P 4.38721 7.30955 7.30955 0.013906 -0.004851 -0.004851 -P 1.46378 1.46378 10.22224 -0.004636 -0.004636 -0.025364 -P 1.46378 10.22224 1.46378 -0.004636 -0.025364 -0.004636 -P 10.22224 1.46378 1.46378 -0.025364 -0.004636 -0.004636 -P 1.46471 7.28042 4.39116 -0.016718 0.008511 -0.005363 -P 1.46471 4.39116 7.28042 -0.016718 -0.005363 0.008511 -P 7.28042 1.46471 4.39116 0.008511 -0.016718 -0.005363 -P 4.39116 1.46471 7.28042 -0.005363 -0.016718 0.008511 -P 7.28042 4.39116 1.46471 0.008511 -0.005363 -0.016718 -P 4.39116 7.28042 1.46471 -0.005363 0.008511 -0.016718 -P 10.22241 4.3674 4.3674 0.010016 -0.006008 -0.006008 -P 4.3674 10.22241 4.3674 -0.006008 0.010016 -0.006008 -P 4.3674 4.3674 10.22241 -0.006008 -0.006008 0.010016 -P 1.46039 1.46039 4.36631 -0.00725 -0.00725 0.051201 -P 1.46039 4.36631 1.46039 -0.00725 0.051201 -0.00725 -P 4.36631 1.46039 1.46039 0.051201 -0.00725 -0.00725 -P 4.38124 4.38124 4.38124 0.022892 0.022892 0.022892 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74165261 stress="-0.89513 0.37777 0.37777 0.37777 -0.89513 0.37777 0.37777 0.37777 -0.89513" pbc="T T T" -In 0.14326 8.76676 8.76676 -0.100747 0.051379 0.051379 -In 8.76676 0.14326 8.76676 0.051379 -0.100747 0.051379 -In 8.76676 8.76676 0.14326 0.051379 0.051379 -0.100747 -In 8.79565 8.79565 5.84685 0.054039 0.054039 -0.065953 -In 8.79565 5.84685 8.79565 0.054039 -0.065953 0.054039 -In 5.84685 8.79565 8.79565 -0.065953 0.054039 0.054039 -In 0.08845 0.08845 0.08845 -0.017804 -0.017804 -0.017804 -In 0.00437 0.00437 5.83745 0.019759 0.019759 -0.040253 -In 0.00437 5.83745 0.00437 0.019759 -0.040253 0.019759 -In 5.83745 0.00437 0.00437 -0.040253 0.019759 0.019759 -In 11.6796 5.80656 5.80656 0.041408 0.016771 0.016771 -In 5.80656 11.6796 5.80656 0.016771 0.041408 0.016771 -In 5.80656 5.80656 11.6796 0.016771 0.016771 0.041408 -In 5.83892 5.83892 5.83892 0.040154 0.040154 0.040154 -In 2.94577 0.01834 8.75873 0.035823 -0.014272 0.031907 -In 2.94577 8.75873 0.01834 0.035823 0.031907 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11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74970203 stress="-1.37724 0.60234 0.60234 0.60234 -1.37724 0.60234 0.60234 0.60234 -1.37724" pbc="T T T" -In 0.12981 8.7608 8.7608 -0.132958 0.060234 0.060234 -In 8.7608 0.12981 8.7608 0.060234 -0.132958 0.060234 -In 8.7608 8.7608 0.12981 0.060234 0.060234 -0.132958 -In 8.80029 8.80029 5.86735 0.044579 0.044579 -0.046163 -In 8.80029 5.86735 8.80029 0.044579 -0.046163 0.044579 -In 5.86735 8.80029 8.80029 -0.046163 0.044579 0.044579 -In 0.10372 0.10372 0.10372 -0.020273 -0.020273 -0.020273 -In 0.00543 0.00543 5.83592 0.011044 0.011044 -0.034605 -In 0.00543 5.83592 0.00543 0.011044 -0.034605 0.011044 -In 5.83592 0.00543 0.00543 -0.034605 0.011044 0.011044 -In 11.68992 5.78965 5.78965 0.047837 0.002718 0.002718 -In 5.78965 11.68992 5.78965 0.002718 0.047837 0.002718 -In 5.78965 5.78965 11.68992 0.002718 0.002718 0.047837 -In 5.83937 5.83937 5.83937 0.042697 0.042697 0.042697 -In 2.94643 0.01534 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0.63312 0.63312 0.63312 -1.48259 0.63312 0.63312 0.63312 -1.48259" pbc="T T T" -In 0.12597 8.76024 8.76024 -0.130732 0.060599 0.060599 -In 8.76024 0.12597 8.76024 0.060599 -0.130732 0.060599 -In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 -In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 -In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 -In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 -In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 -In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 -In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 -In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 -In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 -In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 -In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 -In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 -In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 -In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 -In 0.01453 2.94692 8.75778 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0.061029 -In 8.75857 0.11446 8.75857 0.061029 -0.121298 0.061029 -In 8.75857 8.75857 0.11446 0.061029 0.061029 -0.121298 -In 8.80534 8.80534 5.88137 0.007037 0.007037 -0.021825 -In 8.80534 5.88137 8.80534 0.007037 -0.021825 0.007037 -In 5.88137 8.80534 8.80534 -0.021825 0.007037 0.007037 -In 0.11437 0.11437 0.11437 0.004306 0.004306 0.004306 -In 0.00658 0.00658 5.8336 -0.011828 -0.011828 -0.01739 -In 0.00658 5.8336 0.00658 -0.011828 -0.01739 -0.011828 -In 5.8336 0.00658 0.00658 -0.01739 -0.011828 -0.011828 -In 11.69949 5.77687 5.77687 0.023587 -0.006371 -0.006371 -In 5.77687 11.69949 5.77687 -0.006371 0.023587 -0.006371 -In 5.77687 5.77687 11.69949 -0.006371 -0.006371 0.023587 -In 5.84124 5.84124 5.84124 0.038645 0.038645 0.038645 -In 2.94837 0.0121 8.75814 0.020838 -0.038605 0.025481 -In 2.94837 8.75814 0.0121 0.020838 0.025481 -0.038605 -In 0.0121 2.94837 8.75814 -0.038605 0.020838 0.025481 -In 0.0121 8.75814 2.94837 -0.038605 0.025481 0.020838 -In 8.75814 2.94837 0.0121 0.025481 0.020838 -0.038605 -In 8.75814 0.0121 2.94837 0.025481 -0.038605 0.020838 -In 2.93145 8.73773 5.84712 -0.010809 0.009056 0.006995 -In 2.93145 5.84712 8.73773 -0.010809 0.006995 0.009056 -In 8.73773 2.93145 5.84712 0.009056 -0.010809 0.006995 -In 5.84712 2.93145 8.73773 0.006995 -0.010809 0.009056 -In 8.73773 5.84712 2.93145 0.009056 0.006995 -0.010809 -In 5.84712 8.73773 2.93145 0.006995 0.009056 -0.010809 -In 2.92937 2.92937 -0.02748 -0.061996 -0.061996 0.058726 -In 2.92937 -0.02748 2.92937 -0.061996 0.058726 -0.061996 -In -0.02748 2.92937 2.92937 0.058726 -0.061996 -0.061996 -In 2.91727 2.91727 5.82088 -0.005269 -0.005269 0.04131 -In 2.91727 5.82088 2.91727 -0.005269 0.04131 -0.005269 -In 5.82088 2.91727 2.91727 0.04131 -0.005269 -0.005269 -P 9.05337 9.05337 9.05337 0.037452 0.037452 0.037452 -P 10.34651 10.34651 10.34651 0.090239 0.090239 0.090239 -P 10.32414 7.26378 7.26378 -0.086958 0.056465 0.056465 -P 7.26378 10.32414 7.26378 0.056465 -0.086958 0.056465 -P 7.26378 7.26378 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0.016657 -In 2.92696 0.00209 2.92696 -0.004585 0.016657 -0.004585 -In 0.00209 2.92696 2.92696 0.016657 -0.004585 -0.004585 -In 2.92811 2.92811 5.85239 -0.009757 -0.009757 -0.019311 -In 2.92811 5.85239 2.92811 -0.009757 -0.019311 -0.009757 -In 5.85239 2.92811 2.92811 -0.019311 -0.009757 -0.009757 -P 8.78416 8.78416 8.78416 0.024108 0.024108 0.024108 -P 10.16323 10.16323 10.16323 -0.013887 -0.013887 -0.013887 -P 10.16646 7.39769 7.39769 0.000123 0.009647 0.009647 -P 7.39769 10.16646 7.39769 0.009647 0.000123 0.009647 -P 7.39769 7.39769 10.16646 0.009647 0.009647 0.000123 -P 1.51233 10.27616 7.28756 -0.007969 -0.015059 0.00973 -P 1.51233 7.28756 10.27616 -0.007969 0.00973 -0.015059 -P 10.27616 1.51233 7.28756 -0.015059 -0.007969 0.00973 -P 10.27616 7.28756 1.51233 -0.015059 0.00973 -0.007969 -P 7.28756 1.51233 10.27616 0.00973 -0.007969 -0.015059 -P 7.28756 10.27616 1.51233 0.00973 -0.015059 -0.007969 -P 10.27652 10.27652 4.35389 -0.009683 -0.009683 -0.002574 -P 10.27652 4.35389 10.27652 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5.76424 0.00145 5.76424 0.041786 -0.060656 0.041786 -In 5.76424 5.76424 0.00145 0.041786 0.041786 -0.060656 -In 5.84644 5.84644 5.84644 0.014213 0.014213 0.014213 -In 2.951 0.00459 8.76052 -0.023806 -0.026645 0.009992 -In 2.951 8.76052 0.00459 -0.023806 0.009992 -0.026645 -In 0.00459 2.951 8.76052 -0.026645 -0.023806 0.009992 -In 0.00459 8.76052 2.951 -0.026645 0.009992 -0.023806 -In 8.76052 2.951 0.00459 0.009992 -0.023806 -0.026645 -In 8.76052 0.00459 2.951 0.009992 -0.026645 -0.023806 -In 2.93027 8.73601 5.85222 -0.020863 0.033519 -0.003251 -In 2.93027 5.85222 8.73601 -0.020863 -0.003251 0.033519 -In 8.73601 2.93027 5.85222 0.033519 -0.020863 -0.003251 -In 5.85222 2.93027 8.73601 -0.003251 -0.020863 0.033519 -In 8.73601 5.85222 2.93027 0.033519 -0.003251 -0.020863 -In 5.85222 8.73601 2.93027 -0.003251 0.033519 -0.020863 -In 2.9226 2.9226 -0.0228 -0.024181 -0.024181 0.027194 -In 2.9226 -0.0228 2.9226 -0.024181 0.027194 -0.024181 -In -0.0228 2.9226 2.9226 0.027194 -0.024181 -0.024181 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0.015406 0.015406 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.78854901 stress="-1.99781 1.27597 1.27597 1.27597 -1.99781 1.27597 1.27597 1.27597 -1.99781" pbc="T T T" -In 0.06895 8.77074 8.77074 0.099978 0.011074 0.011074 -In 8.77074 0.06895 8.77074 0.011074 0.099978 0.011074 -In 8.77074 8.77074 0.06895 0.011074 0.011074 0.099978 -In 8.80705 8.80705 5.8962 -0.040858 -0.040858 -0.069321 -In 8.80705 5.8962 8.80705 -0.040858 -0.069321 -0.040858 -In 5.8962 8.80705 8.80705 -0.069321 -0.040858 -0.040858 -In 0.13352 0.13352 0.13352 0.068085 0.068085 0.068085 -In 0.0014 0.0014 5.82925 0.015475 0.015475 0.037285 -In 0.0014 5.82925 0.0014 0.015475 0.037285 0.015475 -In 5.82925 0.0014 0.0014 0.037285 0.015475 0.015475 -In 0.00645 5.75759 5.75759 -0.160947 0.120075 0.120075 -In 5.75759 0.00645 5.75759 0.120075 -0.160947 0.120075 -In 5.75759 5.75759 0.00645 0.120075 0.120075 -0.160947 -In 5.85246 5.85246 5.85246 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5.83042 2.91694 2.91694 0.009739 0.007595 0.007595 -P 9.09072 9.09072 9.09072 -0.024398 -0.024398 -0.024398 -P 10.38982 10.38982 10.38982 0.053801 0.053801 0.053801 -P 10.31137 7.26075 7.26075 0.146141 -0.118583 -0.118583 -P 7.26075 10.31137 7.26075 -0.118583 0.146141 -0.118583 -P 7.26075 7.26075 10.31137 -0.118583 -0.118583 0.146141 -P 1.47974 10.26053 7.29005 -0.017264 -0.043131 0.016232 -P 1.47974 7.29005 10.26053 -0.017264 0.016232 -0.043131 -P 10.26053 1.47974 7.29005 -0.043131 -0.017264 0.016232 -P 10.26053 7.29005 1.47974 -0.043131 0.016232 -0.017264 -P 7.29005 1.47974 10.26053 0.016232 -0.017264 -0.043131 -P 7.29005 10.26053 1.47974 0.016232 -0.043131 -0.017264 -P 10.245 10.245 4.38766 -0.010245 -0.010245 0.025848 -P 10.245 4.38766 10.245 -0.010245 0.025848 -0.010245 -P 4.38766 10.245 10.245 0.025848 -0.010245 -0.010245 -P 7.3317 7.3317 4.42267 -0.011018 -0.011018 -0.026608 -P 7.3317 4.42267 7.3317 -0.011018 -0.026608 -0.011018 -P 4.42267 7.3317 7.3317 -0.026608 -0.011018 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energy=-311.79314558 stress="-2.02338 1.13815 1.13815 1.13815 -2.02338 1.13815 1.13815 1.13815 -2.02338" pbc="T T T" -In 0.08046 8.76635 8.76635 0.028213 0.028249 0.028249 -In 8.76635 0.08046 8.76635 0.028249 0.028213 0.028249 -In 8.76635 8.76635 0.08046 0.028249 0.028249 0.028213 -In 8.80755 8.80755 5.89432 -0.033479 -0.033479 -0.04944 -In 8.80755 5.89432 8.80755 -0.033479 -0.04944 -0.033479 -In 5.89432 8.80755 8.80755 -0.04944 -0.033479 -0.033479 -In 0.12955 0.12955 0.12955 0.05288 0.05288 0.05288 -In 0.00331 0.00331 5.83017 0.001813 0.001813 0.023226 -In 0.00331 5.83017 0.00331 0.001813 0.023226 0.001813 -In 5.83017 0.00331 0.00331 0.023226 0.001813 0.001813 -In 0.00376 5.76117 5.76117 -0.107985 0.078785 0.078785 -In 5.76117 0.00376 5.76117 0.078785 -0.107985 0.078785 -In 5.76117 5.76117 0.00376 0.078785 0.078785 -0.107985 -In 5.84922 5.84922 5.84922 -0.00045 -0.00045 -0.00045 -In 2.95196 0.00083 8.76194 -0.046897 -0.0126 0.003038 -In 2.95196 8.76194 0.00083 -0.046897 0.003038 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8.76937 0.020035 0.015117 0.015117 -In 8.76937 0.07685 8.76937 0.015117 0.020035 0.015117 -In 8.76937 8.76937 0.07685 0.015117 0.015117 0.020035 -In 8.80593 8.80593 5.89302 -0.031255 -0.031255 -0.034113 -In 8.80593 5.89302 8.80593 -0.031255 -0.034113 -0.031255 -In 5.89302 8.80593 8.80593 -0.034113 -0.031255 -0.031255 -In 0.13343 0.13343 0.13343 0.054371 0.054371 0.054371 -In 0.00259 0.00259 5.83077 0.003242 0.003242 0.023929 -In 0.00259 5.83077 0.00259 0.003242 0.023929 0.003242 -In 5.83077 0.00259 0.00259 0.023929 0.003242 0.003242 -In 0.00033 5.76299 5.76299 -0.082902 0.053127 0.053127 -In 5.76299 0.00033 5.76299 0.053127 -0.082902 0.053127 -In 5.76299 5.76299 0.00033 0.053127 0.053127 -0.082902 -In 5.85055 5.85055 5.85055 -0.001334 -0.001334 -0.001334 -In 2.95045 -0.00152 8.76276 -0.037683 -0.006971 -0.002101 -In 2.95045 8.76276 -0.00152 -0.037683 -0.002101 -0.006971 -In -0.00152 2.95045 8.76276 -0.006971 -0.037683 -0.002101 -In -0.00152 8.76276 2.95045 -0.006971 -0.002101 -0.037683 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5.83436 0.002951 0.002951 0.003033 -In 0.00072 5.83436 0.00072 0.002951 0.003033 0.002951 -In 5.83436 0.00072 0.00072 0.003033 0.002951 0.002951 -In -0.01163 5.76774 5.76774 -0.001605 -0.0069 -0.0069 -In 5.76774 -0.01163 5.76774 -0.0069 -0.001605 -0.0069 -In 5.76774 5.76774 -0.01163 -0.0069 -0.0069 -0.001605 -In 5.85461 5.85461 5.85461 -0.007049 -0.007049 -0.007049 -In 2.94472 -0.00864 8.76439 -0.001278 0.006909 -0.007253 -In 2.94472 8.76439 -0.00864 -0.001278 -0.007253 0.006909 -In -0.00864 2.94472 8.76439 0.006909 -0.001278 -0.007253 -In -0.00864 8.76439 2.94472 0.006909 -0.007253 -0.001278 -In 8.76439 2.94472 -0.00864 -0.007253 -0.001278 0.006909 -In 8.76439 -0.00864 2.94472 -0.007253 0.006909 -0.001278 -In 2.9224 8.74694 5.85301 -0.011843 0.007286 -0.020768 -In 2.9224 5.85301 8.74694 -0.011843 -0.020768 0.007286 -In 8.74694 2.9224 5.85301 0.007286 -0.011843 -0.020768 -In 5.85301 2.9224 8.74694 -0.020768 -0.011843 0.007286 -In 8.74694 5.85301 2.9224 0.007286 -0.020768 -0.011843 -In 5.85301 8.74694 2.9224 -0.020768 0.007286 -0.011843 -In 2.91139 2.91139 -0.01125 0.021613 0.021613 0.000357 -In 2.91139 -0.01125 2.91139 0.021613 0.000357 0.021613 -In -0.01125 2.91139 2.91139 0.000357 0.021613 0.021613 -In 2.92018 2.92018 5.83729 0.015662 0.015662 0.011934 -In 2.92018 5.83729 2.92018 0.015662 0.011934 0.015662 -In 5.83729 2.92018 2.92018 0.011934 0.015662 0.015662 -P 9.09944 9.09944 9.09944 0.016177 0.016177 0.016177 -P 10.40565 10.40565 10.40565 0.024886 0.024886 0.024886 -P 10.31721 7.25414 7.25414 -0.014432 0.010715 0.010715 -P 7.25414 10.31721 7.25414 0.010715 -0.014432 0.010715 -P 7.25414 7.25414 10.31721 0.010715 0.010715 -0.014432 -P 1.47179 10.25531 7.29551 0.005692 0.006801 -0.009768 -P 1.47179 7.29551 10.25531 0.005692 -0.009768 0.006801 -P 10.25531 1.47179 7.29551 0.006801 0.005692 -0.009768 -P 10.25531 7.29551 1.47179 0.006801 -0.009768 0.005692 -P 7.29551 1.47179 10.25531 -0.009768 0.005692 0.006801 -P 7.29551 10.25531 1.47179 -0.009768 0.006801 0.005692 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0.008685 0.008685 0.011221 -P 1.45922 4.371 1.45922 0.008685 0.011221 0.008685 -P 4.371 1.45922 1.45922 0.011221 0.008685 0.008685 -P 4.38998 4.38998 4.38998 -6.9e-5 -6.9e-5 -6.9e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81627995 stress="-2.08527 1.35691 1.35691 1.35691 -2.08527 1.35691 1.35691 1.35691 -2.08527" pbc="T T T" -In 0.06259 8.77853 8.77853 0.028976 -0.018402 -0.018402 -In 8.77853 0.06259 8.77853 -0.018402 0.028976 -0.018402 -In 8.77853 8.77853 0.06259 -0.018402 -0.018402 0.028976 -In 8.79527 8.79527 5.88874 -0.008911 -0.008911 -0.038209 -In 8.79527 5.88874 8.79527 -0.008911 -0.038209 -0.008911 -In 5.88874 8.79527 8.79527 -0.038209 -0.008911 -0.008911 -In 0.15928 0.15928 0.15928 -0.0062 -0.0062 -0.0062 -In 0.0008 0.0008 5.83735 -0.003136 -0.003136 -0.030949 -In 0.0008 5.83735 0.0008 -0.003136 -0.030949 -0.003136 -In 5.83735 0.0008 0.0008 -0.030949 -0.003136 -0.003136 -In -0.01575 5.7675 5.7675 0.015548 0.010618 0.010618 -In 5.7675 -0.01575 5.7675 0.010618 0.015548 0.010618 -In 5.7675 5.7675 -0.01575 0.010618 0.010618 0.015548 -In 5.85535 5.85535 5.85535 -0.011574 -0.011574 -0.011574 -In 2.94222 -0.00983 8.76353 0.015871 0.005189 0.005891 -In 2.94222 8.76353 -0.00983 0.015871 0.005891 0.005189 -In -0.00983 2.94222 8.76353 0.005189 0.015871 0.005891 -In -0.00983 8.76353 2.94222 0.005189 0.005891 0.015871 -In 8.76353 2.94222 -0.00983 0.005891 0.015871 0.005189 -In 8.76353 -0.00983 2.94222 0.005891 0.005189 0.015871 -In 2.92045 8.75073 5.8514 -0.019112 -0.012413 -0.023997 -In 2.92045 5.8514 8.75073 -0.019112 -0.023997 -0.012413 -In 8.75073 2.92045 5.8514 -0.012413 -0.019112 -0.023997 -In 5.8514 2.92045 8.75073 -0.023997 -0.019112 -0.012413 -In 8.75073 5.8514 2.92045 -0.012413 -0.023997 -0.019112 -In 5.8514 8.75073 2.92045 -0.023997 -0.012413 -0.019112 -In 2.91143 2.91143 -0.0103 0.025752 0.025752 0.014341 -In 2.91143 -0.0103 2.91143 0.025752 0.014341 0.025752 -In -0.0103 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5.85481 5.85481 5.85481 -0.00471 -0.00471 -0.00471 -In 2.94211 -0.01008 8.76353 0.012109 0.00219 0.007988 -In 2.94211 8.76353 -0.01008 0.012109 0.007988 0.00219 -In -0.01008 2.94211 8.76353 0.00219 0.012109 0.007988 -In -0.01008 8.76353 2.94211 0.00219 0.007988 0.012109 -In 8.76353 2.94211 -0.01008 0.007988 0.012109 0.00219 -In 8.76353 -0.01008 2.94211 0.007988 0.00219 0.012109 -In 2.91771 8.75187 5.84846 -0.013078 -0.016521 -0.006231 -In 2.91771 5.84846 8.75187 -0.013078 -0.006231 -0.016521 -In 8.75187 2.91771 5.84846 -0.016521 -0.013078 -0.006231 -In 5.84846 2.91771 8.75187 -0.006231 -0.013078 -0.016521 -In 8.75187 5.84846 2.91771 -0.016521 -0.006231 -0.013078 -In 5.84846 8.75187 2.91771 -0.006231 -0.016521 -0.013078 -In 2.91361 2.91361 -0.00854 0.020125 0.020125 0.014542 -In 2.91361 -0.00854 2.91361 0.020125 0.014542 0.020125 -In -0.00854 2.91361 2.91361 0.014542 0.020125 0.020125 -In 2.92473 2.92473 5.84302 -0.003011 -0.003011 0.004289 -In 2.92473 5.84302 2.92473 -0.003011 0.004289 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10.20416 0.023677 0.023677 0.004965 -P 1.47751 10.20416 1.47751 0.023677 0.004965 0.023677 -P 10.20416 1.47751 1.47751 0.004965 0.023677 0.023677 -P 1.45641 7.2892 4.38293 0.00825 -0.003027 -0.014702 -P 1.45641 4.38293 7.2892 0.00825 -0.014702 -0.003027 -P 7.2892 1.45641 4.38293 -0.003027 0.00825 -0.014702 -P 4.38293 1.45641 7.2892 -0.014702 0.00825 -0.003027 -P 7.2892 4.38293 1.45641 -0.003027 -0.014702 0.00825 -P 4.38293 7.2892 1.45641 -0.014702 -0.003027 0.00825 -P 10.20449 4.33916 4.33916 -0.01735 0.001244 0.001244 -P 4.33916 10.20449 4.33916 0.001244 -0.01735 0.001244 -P 4.33916 4.33916 10.20449 0.001244 0.001244 -0.01735 -P 1.4613 1.4613 4.37579 0.012448 0.012448 0.006712 -P 1.4613 4.37579 1.4613 0.012448 0.006712 0.012448 -P 4.37579 1.4613 1.4613 0.006712 0.012448 0.012448 -P 4.39159 4.39159 4.39159 -0.006612 -0.006612 -0.006612 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82054081 stress="-2.16378 1.42454 1.42454 1.42454 -2.16378 1.42454 1.42454 1.42454 -2.16378" pbc="T T T" -In 0.06407 8.77647 8.77647 -0.023481 0.011963 0.011963 -In 8.77647 0.06407 8.77647 0.011963 -0.023481 0.011963 -In 8.77647 8.77647 0.06407 0.011963 0.011963 -0.023481 -In 8.79015 8.79015 5.88267 -0.005904 -0.005904 -0.038868 -In 8.79015 5.88267 8.79015 -0.005904 -0.038868 -0.005904 -In 5.88267 8.79015 8.79015 -0.038868 -0.005904 -0.005904 -In 0.16769 0.16769 0.16769 0.015402 0.015402 0.015402 -In 0.00042 0.00042 5.83583 -0.003859 -0.003859 -0.021997 -In 0.00042 5.83583 0.00042 -0.003859 -0.021997 -0.003859 -In 5.83583 0.00042 0.00042 -0.021997 -0.003859 -0.003859 -In -0.01762 5.76881 5.76881 -0.009133 0.015421 0.015421 -In 5.76881 -0.01762 5.76881 0.015421 -0.009133 0.015421 -In 5.76881 5.76881 -0.01762 0.015421 0.015421 -0.009133 -In 5.8544 5.8544 5.8544 0.000423 0.000423 0.000423 -In 2.94202 -0.01027 8.76353 0.009309 -3.1e-5 0.009558 -In 2.94202 8.76353 -0.01027 0.009309 0.009558 -3.1e-5 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0.006478 0.005006 0.005006 -In 8.78063 0.15455 8.78063 0.005006 0.006478 0.005006 -In 8.78063 8.78063 0.15455 0.005006 0.005006 0.006478 -In 8.78121 8.78121 5.70856 0.007247 0.007247 -0.017165 -In 8.78121 5.70856 8.78121 0.007247 -0.017165 0.007247 -In 5.70856 8.78121 8.78121 -0.017165 0.007247 0.007247 -In 11.69336 11.69336 11.69336 -0.020186 -0.020186 -0.020186 -In 0.01119 0.01119 5.85189 -0.009057 -0.009057 -0.01342 -In 0.01119 5.85189 0.01119 -0.009057 -0.01342 -0.009057 -In 5.85189 0.01119 0.01119 -0.01342 -0.009057 -0.009057 -In 11.69333 5.87155 5.87155 -0.02272 0.015981 0.015981 -In 5.87155 11.69333 5.87155 0.015981 -0.02272 0.015981 -In 5.87155 5.87155 11.69333 0.015981 0.015981 -0.02272 -In 5.84469 5.84469 5.84469 0.005668 0.005668 0.005668 -In 2.93218 0.03918 8.78103 -6.6e-5 -0.003317 0.011061 -In 2.93218 8.78103 0.03918 -6.6e-5 0.011061 -0.003317 -In 0.03918 2.93218 8.78103 -0.003317 -6.6e-5 0.011061 -In 0.03918 8.78103 2.93218 -0.003317 0.011061 -6.6e-5 -In 8.78103 2.93218 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8.78778 8.78778 5.87824 -0.006422 -0.006422 -0.018625 -In 8.78778 5.87824 8.78778 -0.006422 -0.018625 -0.006422 -In 5.87824 8.78778 8.78778 -0.018625 -0.006422 -0.006422 -In 0.17186 0.17186 0.17186 0.00414 0.00414 0.00414 -In 7.0e-5 7.0e-5 5.8341 -0.000617 -0.000617 -0.011905 -In 7.0e-5 5.8341 7.0e-5 -0.000617 -0.011905 -0.000617 -In 5.8341 7.0e-5 7.0e-5 -0.011905 -0.000617 -0.000617 -In -0.01884 5.77012 5.77012 -0.012709 0.010216 0.010216 -In 5.77012 -0.01884 5.77012 0.010216 -0.012709 0.010216 -In 5.77012 5.77012 -0.01884 0.010216 0.010216 -0.012709 -In 5.85404 5.85404 5.85404 0.001647 0.001647 0.001647 -In 2.94242 -0.01045 8.76401 0.000764 0.000354 0.008835 -In 2.94242 8.76401 -0.01045 0.000764 0.008835 0.000354 -In -0.01045 2.94242 8.76401 0.000354 0.000764 0.008835 -In -0.01045 8.76401 2.94242 0.000354 0.008835 0.000764 -In 8.76401 2.94242 -0.01045 0.008835 0.000764 0.000354 -In 8.76401 -0.01045 2.94242 0.008835 0.000354 0.000764 -In 2.91332 8.75253 5.84456 -0.000935 -0.017941 0.013325 -In 2.91332 5.84456 8.75253 -0.000935 0.013325 -0.017941 -In 8.75253 2.91332 5.84456 -0.017941 -0.000935 0.013325 -In 5.84456 2.91332 8.75253 0.013325 -0.000935 -0.017941 -In 8.75253 5.84456 2.91332 -0.017941 0.013325 -0.000935 -In 5.84456 8.75253 2.91332 0.013325 -0.017941 -0.000935 -In 2.91758 2.91758 -0.00526 0.014255 0.014255 0.013442 -In 2.91758 -0.00526 2.91758 0.014255 0.013442 0.014255 -In -0.00526 2.91758 2.91758 0.013442 0.014255 0.014255 -In 2.92693 2.92693 5.84694 -0.005984 -0.005984 -0.008884 -In 2.92693 5.84694 2.92693 -0.005984 -0.008884 -0.005984 -In 5.84694 2.92693 2.92693 -0.008884 -0.005984 -0.005984 -P 9.11602 9.11602 9.11602 0.046755 0.046755 0.046755 -P 10.42696 10.42696 10.42696 -0.031034 -0.031034 -0.031034 -P 10.3088 7.25555 7.25555 -0.017163 -0.008744 -0.008744 -P 7.25555 10.3088 7.25555 -0.008744 -0.017163 -0.008744 -P 7.25555 7.25555 10.3088 -0.008744 -0.008744 -0.017163 -P 1.46885 10.25534 7.29561 0.003015 0.006603 -0.005769 -P 1.46885 7.29561 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11.68835 5.87583 -0.000833 -0.002296 -0.000833 -In 5.87583 5.87583 11.68835 -0.000833 -0.000833 -0.002296 -In 5.84548 5.84548 5.84548 0.007351 0.007351 0.007351 -In 2.93157 0.03899 8.78233 -0.000949 0.002787 -0.002331 -In 2.93157 8.78233 0.03899 -0.000949 -0.002331 0.002787 -In 0.03899 2.93157 8.78233 0.002787 -0.000949 -0.002331 -In 0.03899 8.78233 2.93157 0.002787 -0.002331 -0.000949 -In 8.78233 2.93157 0.03899 -0.002331 -0.000949 0.002787 -In 8.78233 0.03899 2.93157 -0.002331 0.002787 -0.000949 -In 2.92979 8.78234 5.81704 0.001083 -0.004244 -0.001727 -In 2.92979 5.81704 8.78234 0.001083 -0.001727 -0.004244 -In 8.78234 2.92979 5.81704 -0.004244 0.001083 -0.001727 -In 5.81704 2.92979 8.78234 -0.001727 0.001083 -0.004244 -In 8.78234 5.81704 2.92979 -0.004244 -0.001727 0.001083 -In 5.81704 8.78234 2.92979 -0.001727 -0.004244 0.001083 -In 2.92678 2.92678 0.00397 0.001709 0.001709 -0.00217 -In 2.92678 0.00397 2.92678 0.001709 -0.00217 0.001709 -In 0.00397 2.92678 2.92678 -0.00217 0.001709 0.001709 -In 2.92735 2.92735 5.85035 0.000739 0.000739 0.008544 -In 2.92735 5.85035 2.92735 0.000739 0.008544 0.000739 -In 5.85035 2.92735 2.92735 0.008544 0.000739 0.000739 -P 8.79078 8.79078 8.79078 0.0282 0.0282 0.0282 -P 10.15869 10.15869 10.15869 -0.010495 -0.010495 -0.010495 -P 10.16526 7.40197 7.40197 -0.013954 0.007796 0.007796 -P 7.40197 10.16526 7.40197 0.007796 -0.013954 0.007796 -P 7.40197 7.40197 10.16526 0.007796 0.007796 -0.013954 -P 1.50958 10.27517 7.28969 0.006609 0.008303 -0.006977 -P 1.50958 7.28969 10.27517 0.006609 -0.006977 0.008303 -P 10.27517 1.50958 7.28969 0.008303 0.006609 -0.006977 -P 10.27517 7.28969 1.50958 0.008303 -0.006977 0.006609 -P 7.28969 1.50958 10.27517 -0.006977 0.006609 0.008303 -P 7.28969 10.27517 1.50958 -0.006977 0.008303 0.006609 -P 10.27603 10.27603 4.35277 0.000409 0.000409 -0.006573 -P 10.27603 4.35277 10.27603 0.000409 -0.006573 0.000409 -P 4.35277 10.27603 10.27603 -0.006573 0.000409 0.000409 -P 7.28929 7.28929 4.35055 -0.004409 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0.001515 -0.001454 -0.004731 -In 5.80203 8.81307 0.07808 0.003171 0.009061 0.001241 -In 8.73848 5.73283 5.69541 -0.002128 0.000439 -0.010516 -In 5.78668 8.75749 5.78019 0.00454 0.005055 0.000922 -In 5.89457 5.89619 8.7893 0.001308 0.004234 0.004781 -In 2.92737 8.78316 8.77678 0.00168 -0.004717 0.006758 -In 8.78018 2.92638 8.77683 -0.001333 0.000272 0.003186 -In 8.79167 8.7698 2.92437 0.000671 0.002833 -0.003278 -In 2.92755 0.0268 -0.00921 -0.005949 0.003802 -0.001194 -In 0.00927 2.93829 11.68211 -0.00459 0.002293 -0.001767 -In 0.019 0.05145 2.93797 -0.004464 -0.002041 -0.001115 -In 2.91959 0.01783 5.88406 -0.000851 0.003534 -0.005917 -In 0.02163 2.94701 5.90827 0.005907 0.000976 0.003677 -In 2.91535 5.84599 11.68193 -0.000916 0.003585 -0.002891 -In 0.01604 5.84034 2.94106 -0.002248 0.00044 -0.002109 -In 5.82704 2.92888 -0.01106 -0.004015 0.002189 0.001201 -In 5.83918 0.01778 2.93326 -5.0e-6 -0.002739 0.002469 -In 2.90501 5.8306 5.91119 0.00577 -0.000954 -0.005469 -In 5.83641 2.93518 5.88464 -0.001731 0.003379 -0.005907 -In 5.803 5.8365 2.93848 -8.3e-5 0.002194 -0.001835 -In 2.90057 2.95131 8.78885 -0.002812 0.005848 -0.001905 -In 2.97369 8.78048 2.92893 0.002568 -3.5e-5 -0.00133 -In 8.78203 2.88551 2.92579 0.000929 -0.00925 0.003758 -In 2.92144 2.93441 2.93047 -0.003329 0.000469 0.007239 -P 9.34711 8.21907 10.26727 0.003475 -0.003501 -0.011181 -P 10.26592 10.28191 10.45169 0.000922 -0.002301 0.007373 -P 10.39931 7.16274 6.92558 0.00618 -0.006004 0.002157 -P 7.20846 10.3542 7.15021 0.004035 -0.003992 0.01315 -P 7.28223 7.29889 10.44771 0.002742 -0.001628 0.005957 -P 1.45233 10.23559 7.31401 -0.000696 -0.001098 0.000665 -P 1.45717 7.35815 10.26304 -0.008527 -0.000105 0.000265 -P 10.2397 1.45798 7.32164 -0.004596 0.000154 0.00016 -P 10.26178 7.30041 1.49626 -0.003165 0.002519 0.008914 -P 7.3211 1.47476 10.25666 -0.001855 -0.003765 -0.000467 -P 7.30756 10.25396 1.50147 0.001403 -0.000378 0.012813 -P 10.25366 10.27004 4.35471 -0.007262 -0.001936 -0.004827 -P 10.20369 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4.38735 1.44966 0.003949 -0.003835 0.006805 -P 4.38121 1.47456 1.46146 -0.002212 0.002923 0.014071 -P 4.36267 4.38492 4.4269 -0.005268 -0.001381 -0.004787 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5928123 stress="-0.74416 1.07578 -0.10083 1.07578 -0.75028 0.12348 -0.10083 0.12348 5.61657" pbc="T T T" -In 8.83178 8.73158 7.96965 -0.006454 0.002981 0.007746 -In 11.66508 11.66504 8.78855 -0.006564 0.005203 0.008964 -In 0.1102 8.80601 0.14064 0.006459 0.001129 0.002736 -In 8.74619 0.05331 0.07873 -0.004805 -0.00287 0.003435 -In 0.12194 8.8242 5.69469 -0.001735 -0.004048 -0.014419 -In 11.58169 5.97885 8.84666 0.00522 0.001038 -0.009761 -In 8.80368 0.0673 5.77859 -0.007414 -0.003681 0.003127 -In 8.75514 5.74639 0.13848 0.00137 -0.004811 0.003176 -In 5.84234 0.01192 8.83087 0.001895 0.001163 -0.009171 -In 5.8021 8.8144 0.07773 0.004207 0.007622 0.001556 -In 8.73796 5.733 5.69439 0.001535 -0.003977 -0.00946 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0.000411 -0.008114 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59330858 stress="-0.75093 1.03483 -0.05852 1.03483 -0.75643 0.09866 -0.05852 0.09866 5.66259" pbc="T T T" -In 8.83211 8.73075 7.96958 0.006438 -0.009206 -0.012523 -In 11.66393 11.665 8.78931 -0.002365 0.001584 0.004358 -In 0.11052 8.80553 0.1412 -0.001099 -0.000559 0.003704 -In 8.74465 0.05298 0.07872 -0.002558 -0.005599 0.001327 -In 0.1217 8.82415 5.69288 0.001404 -0.00256 -0.004018 -In 11.58276 5.97847 8.84507 0.003806 -0.001791 -0.002524 -In 8.80296 0.06601 5.77921 -0.004494 6.9e-5 0.003787 -In 8.75553 5.74609 0.13924 0.002174 -9.0e-6 0.003761 -In 5.842 0.01247 8.83033 -0.000102 0.001456 -0.004164 -In 5.80256 8.81609 0.07763 0.005584 0.00401 0.000986 -In 8.73775 5.73274 5.69275 0.002471 -0.001778 -0.002986 -In 5.78887 8.75847 5.78059 3.0e-6 0.005628 0.00262 -In 5.89612 5.89813 8.78999 0.000383 0.002394 0.001892 -In 2.92739 8.78307 8.77727 -0.001069 -0.002147 0.002979 -In 8.7797 2.92667 8.77703 -0.000712 0.001635 0.00271 -In 8.79181 8.76988 2.92437 -0.000179 0.001859 -0.003514 -In 2.92605 0.02793 -0.00838 -0.001872 0.004089 0.001984 -In 0.00838 2.93969 11.68168 -0.001226 7.6e-5 0.00116 -In 0.01834 0.05172 2.93763 -0.004127 -0.001652 0.000273 -In 2.9188 0.01777 5.88312 -0.001256 0.002638 0.001347 -In 0.02138 2.9472 5.90891 0.002208 -0.003436 0.002151 -In 2.91532 5.84663 11.68186 -0.00278 0.001778 4.0e-5 -In 0.01617 5.83939 2.94197 0.00129 -0.001683 2.2e-5 -In 5.82616 2.93013 -0.00922 -0.003137 -0.000156 0.001365 -In 5.83816 0.01776 2.93497 -0.001399 1.0e-5 0.002719 -In 2.90709 5.83188 5.90962 0.000638 -0.001193 0.005731 -In 5.83641 2.93651 5.88356 -0.000966 0.000297 0.002175 -In 5.80308 5.83657 2.93738 0.001024 0.003323 0.001963 -In 2.90039 2.95222 8.78988 0.00266 -0.001193 -0.004419 -In 2.9746 8.78056 2.92722 0.004078 -0.00206 0.000205 -In 8.7822 2.88155 2.92579 0.001422 -0.003011 -0.001062 -In 2.92053 2.93424 2.93249 -0.001209 0.00195 -0.00159 -P 9.3504 8.21626 10.2651 0.000722 -0.00102 -0.005096 -P 10.26422 10.28012 10.45309 0.002303 -0.002619 0.006864 -P 10.40103 7.16084 6.9235 -0.000437 -0.001821 -0.006017 -P 7.20977 10.35273 7.15436 -0.00138 0.000344 0.001103 -P 7.28457 7.30069 10.44914 0.001694 -0.001932 0.005944 -P 1.45172 10.23516 7.31395 -0.003644 0.001159 -0.000516 -P 1.45618 7.35827 10.2629 -0.002881 -0.0037 -0.000547 -P 10.23845 1.45778 7.32173 -9.0e-5 -0.001417 -0.000403 -P 10.26173 7.29999 1.49842 0.001285 0.001411 0.000771 -P 7.31979 1.4758 10.2568 -0.004652 -0.001708 0.002286 -P 7.30703 10.25445 1.50417 -0.000128 0.002199 0.002449 -P 10.25299 10.27012 4.35365 -0.005482 0.000766 -0.000132 -P 10.20335 4.39807 10.26341 0.004382 0.004602 -0.00304 -P 4.3793 10.24189 10.2569 0.000995 0.004648 0.002078 -P 7.29174 7.30905 4.35396 -0.000309 0.005707 0.000239 -P 7.32706 4.40301 7.31448 -0.002266 0.003557 -0.00039 -P 4.39577 7.32354 7.32208 0.002558 -0.001238 0.000443 -P 1.44215 1.44784 10.22542 -0.000326 0.005671 -0.002168 -P 1.53877 10.30347 1.54059 0.00463 -6.0e-6 0.000865 -P 10.26774 1.48992 1.46133 -0.003374 -4.1e-5 -0.003135 -P 1.54869 7.28326 4.3427 0.001744 -0.004414 -0.004831 -P 1.40105 4.45192 7.40182 0.00487 0.000792 -0.001315 -P 7.28602 1.49238 4.38817 -0.002451 -0.003389 0.002295 -P 4.38436 1.47 7.3483 -8.8e-5 0.001327 -0.000397 -P 7.25862 4.31731 1.53923 0.000572 -0.00607 0.00179 -P 4.36503 7.29471 1.46152 -0.000347 0.003323 -0.005181 -P 10.27902 4.30699 4.34174 0.0049 -0.003942 -0.001243 -P 4.36457 10.27675 4.38876 0.000236 0.001201 0.001404 -P 4.40468 4.41189 10.22451 -0.002653 0.00041 -0.001894 -P 1.46986 1.4922 4.42565 -0.004133 -0.001549 5.1e-5 -P 1.46816 4.38673 1.45076 -0.001805 0.002037 -0.00315 -P 4.38042 1.47517 1.46406 -0.001123 -0.00091 -3.1e-5 -P 4.36248 4.38523 4.42564 0.001642 0.001858 -0.001554 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59341258 stress="-0.75323 1.01658 -0.03978 1.01658 -0.75854 0.08751 -0.03978 0.08751 5.68396" pbc="T T T" -In 8.83225 8.73038 7.96955 0.012238 -0.01488 -0.021644 -In 11.6634 11.66498 8.78965 -0.000763 -4.7e-5 0.002534 -In 0.11066 8.80531 0.14145 -0.004401 -0.001351 0.004221 -In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 -In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 -In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 -In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 -In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 -In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 -In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 -In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 -In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 -In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 -In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 -In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 -In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 -In 2.92559 0.02823 -0.00824 0.000122 0.004562 0.003148 -In 0.00809 2.9399 11.68155 0.000264 0.001105 0.00253 -In 0.01808 0.05173 2.9375 -0.003793 -0.001614 0.001317 -In 2.91869 0.0179 5.88289 -0.002647 0.001375 0.00281 -In 0.02149 2.94725 5.90919 0.000594 -0.005187 0.00052 -In 2.91533 5.84689 11.68176 -0.004125 0.000376 0.001528 -In 0.01615 5.83928 2.94212 0.002636 -0.003764 0.000516 -In 5.82594 2.93034 -0.00885 -0.00359 0.000113 0.001738 -In 5.83804 0.0177 2.93541 -0.003172 0.000808 0.002129 -In 2.90758 5.83209 5.90935 -0.000627 -0.000978 0.007836 -In 5.83638 2.93675 5.88333 -0.000877 0.000623 0.003414 -In 5.80305 5.83663 2.93718 0.002203 0.004014 0.00268 -In 2.90036 2.95255 8.78989 0.003787 -0.004375 -0.003237 -In 2.97501 8.78066 2.92696 0.001956 -0.004512 -0.000953 -In 8.7821 2.88066 2.92587 0.004377 -0.001931 -0.002845 -In 2.92028 2.93422 2.93305 -0.000543 0.002749 -0.005381 -P 9.35091 8.21581 10.26405 0.003096 -0.002788 0.004052 -P 10.26399 10.2797 10.45349 0.001787 -0.002407 0.007515 -P 10.40176 7.16008 6.9231 -0.00757 0.004393 -0.008503 -P 7.21016 10.3523 7.15544 -0.004472 0.003114 -0.003765 -P 7.28509 7.30096 10.44949 0.000992 -0.001658 0.007103 -P 1.45155 10.23512 7.31395 -0.004309 0.000936 -0.000936 -P 1.4558 7.3582 10.26285 -0.000781 -0.003882 -0.000337 -P 10.2382 1.45771 7.32177 0.000187 -0.001438 -0.001025 -P 10.2617 7.29994 1.49916 0.002277 0.001411 -0.004723 -P 7.3194 1.47588 10.25688 -0.004143 -0.000553 0.002391 -P 7.30702 10.25453 1.505 -0.00164 0.003452 -0.00207 -P 10.25264 10.27005 4.35332 -0.004026 0.002683 0.002097 -P 10.20343 4.39861 10.26328 0.003872 0.002349 -0.004162 -P 4.37923 10.24225 10.25691 -0.00018 0.004884 0.002659 -P 7.29177 7.30947 4.35361 -0.001333 0.003113 0.001972 -P 7.32712 4.40322 7.3145 -0.002989 0.003975 -0.00193 -P 4.39601 7.32385 7.32211 0.003088 -0.002269 -0.000171 -P 1.44186 1.44799 10.22534 0.000608 0.006366 -0.002473 -P 1.53842 10.30348 1.54072 0.008364 -0.000539 0.001009 -P 10.26777 1.4893 1.4608 -0.005342 0.003783 -0.001911 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-0.008682 -In 11.6625 11.66495 8.79046 0.001005 -0.00204 0.000904 -In 0.11041 8.80483 0.1423 0.001278 -5.3e-5 0.003776 -In 8.74268 0.05186 0.07876 -0.000101 -0.001032 -0.002968 -In 0.12172 8.82389 5.6908 0.004834 0.001107 -0.000343 -In 11.58436 5.9777 8.84329 -0.000134 -0.000693 -0.001995 -In 8.80176 0.06466 5.78039 -0.000107 0.003145 0.002553 -In 8.75626 5.74596 0.14055 0.001335 -0.001751 0.003436 -In 5.84148 0.0133 8.82948 -0.002709 0.001178 0.003143 -In 5.80376 8.81833 0.0776 0.001168 0.001232 -0.002193 -In 8.7378 5.73234 5.6908 -0.000833 -0.003434 -0.002738 -In 5.79001 8.75998 5.78121 -0.003646 4.3e-5 0.002183 -In 5.89698 5.89954 8.79068 8.5e-5 -0.000107 0.002831 -In 2.92728 8.78251 8.77812 -0.001532 0.004988 -0.001173 -In 8.77928 2.92708 8.77754 -0.001112 0.001107 0.002205 -In 8.79186 8.77032 2.92368 -0.000468 -0.001391 0.000472 -In 2.92488 0.02918 -0.00768 0.000403 0.002981 -0.001342 -In 0.00765 2.94034 11.68161 3.1e-5 0.001515 -4.1e-5 -In 0.01726 0.05157 2.93745 -0.001908 -0.002082 -0.001639 -In 2.91825 0.01826 5.88283 -0.003904 -0.001493 0.003529 -In 0.02174 2.94678 5.9097 -0.00093 -0.003201 0.000871 -In 2.9149 5.84734 11.68176 -0.000874 -0.00191 -0.000216 -In 0.0164 5.83872 2.9424 0.000691 -0.003304 -0.001034 -In 5.8252 2.9307 -0.00808 -0.00341 0.000458 -0.000912 -In 5.8375 0.0177 2.93633 -0.004137 0.00253 -1.5e-5 -In 2.9083 5.8323 5.90976 0.001357 0.00173 0.000967 -In 5.83624 2.93721 5.88334 0.000577 0.001602 0.001775 -In 5.80324 5.83715 2.93715 0.002866 0.003855 -0.001946 -In 2.90071 2.9526 8.78955 0.003892 -0.003378 -6.3e-5 -In 2.97587 8.78035 2.92646 0.001394 -0.002092 0.000498 -In 8.7824 2.87904 2.92569 0.001088 -0.001025 0.002094 -In 2.91984 2.93447 2.93337 -0.001063 0.001772 -0.004891 -P 9.35203 8.2148 10.26281 7.4e-5 -4.7e-5 -0.002377 -P 10.26381 10.27879 10.45492 -0.000277 -0.002593 0.002368 -P 10.40209 7.15934 6.92156 0.00504 -0.004986 -0.011362 -P 7.2103 10.35196 7.15676 0.002616 -0.002777 -0.001867 -P 7.28602 7.30121 10.45081 0.002665 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0.001799 0.002819 0.001505 -In 5.80382 5.8382 2.93665 0.000811 0.000446 -0.001525 -In 2.90157 2.95231 8.78933 0.000966 0.001782 1.0e-5 -In 2.97695 8.77988 2.92604 0.002136 -0.00075 0.001193 -In 8.7827 2.87716 2.92598 -0.001568 0.002103 0.000834 -In 2.91918 2.93491 2.93319 -0.001033 0.001175 0.001722 -P 9.3531 8.21383 10.26086 0.000368 -0.00065 -0.010871 -P 10.26349 10.27748 10.45649 -0.000206 -0.002328 -0.001833 -P 10.40369 7.15749 6.91842 0.000998 -0.000207 -0.002798 -P 7.21111 10.35096 7.15807 -0.006124 0.005907 -0.000883 -P 7.28743 7.30153 10.45247 0.002635 0.000353 0.000273 -P 1.44985 10.23493 7.31404 -0.000773 -0.00042 0.002592 -P 1.45451 7.35762 10.26285 0.001729 0.003322 -0.001292 -P 10.23712 1.45736 7.32224 -0.000603 0.001123 0.006826 -P 10.26246 7.29964 1.50025 5.5e-5 -0.00146 0.0015 -P 7.31749 1.47629 10.25776 -5.8e-5 0.002794 -0.000953 -P 7.30602 10.25595 1.50696 -0.001398 0.001215 0.000898 -P 10.25081 10.27052 4.35359 0.002117 -0.000873 0.002353 -P 10.20424 4.4004 10.26213 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86842862 stress="-0.00146 2.52661 0.0237 2.52661 -1.43448 0.03435 0.0237 0.03435 1.26394" pbc="T T T" -In 10.39372 10.35426 10.41983 -0.004957 0.004872 0.022619 -In 10.39843 7.2433 7.17686 -0.012636 0.000944 0.001182 -In 7.16444 10.3183 7.17594 0.016014 0.0044 0.003494 -In 7.17356 7.20948 10.42016 0.006879 -0.005447 -0.007911 -In 1.46484 10.2612 7.33198 -0.006424 0.003456 0.00728 -In 1.48143 7.32295 10.25455 -0.009912 0.004538 0.005521 -In 10.2524 1.43962 7.34957 0.006403 -0.008167 -0.002702 -In 10.24756 7.30759 1.51591 0.003167 -0.000829 -0.007013 -In 7.33525 1.46531 10.25044 0.000526 -0.008341 0.009265 -In 7.31689 10.25466 1.51545 0.000296 0.001044 -0.00618 -In 10.25115 10.24689 4.40134 -0.000562 0.004095 0.007066 -In 10.2291 4.38984 10.24918 0.004261 0.007033 0.009975 -In 4.37656 10.23907 10.25398 0.008797 -0.004734 0.002058 -In 7.31247 7.31476 4.40108 0.006368 -0.004312 0.007309 -In 7.31256 4.41492 7.34973 -0.000565 0.004041 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1.47687 10.27027 1.48352 -0.014602 -0.003887 -0.008203 -In 10.25872 1.47824 1.47508 -0.00183 -0.00299 -0.003888 -In 1.52399 7.29466 4.3356 -0.000673 0.008245 -0.000126 -In 1.45472 4.3851 7.31016 -0.003339 0.002575 -0.004545 -In 7.32757 1.49249 4.37851 -0.002208 -0.008335 -0.003786 -In 4.40241 1.47157 7.31085 0.000908 -0.008962 -0.00137 -In 7.30923 4.37743 1.47652 -0.004522 -0.004013 -0.010857 -In 4.38211 7.29371 1.48513 0.011266 -0.004195 -0.018084 -In 10.23815 4.36267 4.3817 0.016973 -0.00429 0.002124 -In 4.33437 10.26967 4.338 -0.012025 -0.00861 -0.001635 -In 4.35001 4.34245 10.26384 -0.012662 -0.015615 -0.000461 -In 1.46473 1.47955 4.39988 0.001848 -0.007938 0.015722 -In 1.45891 4.38659 1.46938 -0.003461 0.022779 -0.001082 -In 4.39583 1.46848 1.46977 0.021485 -0.003705 0.002467 -In 4.39143 4.37469 4.40116 0.003575 0.009832 0.008812 -P 9.59775 9.49305 8.26115 -0.048675 0.001054 -0.033791 -P 7.96852 8.07237 8.26129 0.060723 0.001191 -0.034842 -P 0.08602 0.07147 8.8244 -0.006799 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-0.01317 -0.006527 -P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 -P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 -P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 -P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 -P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 -P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 -P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 -P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 -P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 -P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 -P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 -P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz deleted file mode 100644 index f80bbbb764..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz +++ /dev/null @@ -1,1105 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" -In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 -In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 -In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 -In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 -In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 -In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 -In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 -In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 -In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 -In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 -In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 -In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 -In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 -In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 -In 8.78064 8.78064 2.90218 -0.005916 -0.005916 0.244558 -In 2.90985 11.70077 11.70077 0.195288 -0.078869 -0.078869 -In 11.70077 2.90985 11.70077 -0.078869 0.195288 -0.078869 -In 11.70077 11.70077 2.90985 -0.078869 -0.078869 0.195288 -In 2.90653 11.69416 5.86712 0.190752 -0.037411 -0.015585 -In 11.69416 2.90653 5.86712 -0.037411 0.190752 -0.015585 -In 2.90653 5.86712 11.69416 0.190752 -0.015585 -0.037411 -In 11.69416 5.86712 2.90653 -0.037411 -0.015585 0.190752 -In 5.86712 2.90653 11.69416 -0.015585 0.190752 -0.037411 -In 5.86712 11.69416 2.90653 -0.015585 -0.037411 0.190752 -In 2.90985 5.86051 5.86051 0.180603 0.050789 0.050789 -In 5.86051 2.90985 5.86051 0.050789 0.180603 0.050789 -In 5.86051 5.86051 2.90985 0.050789 0.050789 0.180603 -In 2.90462 2.90462 8.7797 0.203763 0.203763 -0.003566 -In 2.90462 8.7797 2.90462 0.203763 -0.003566 0.203763 -In 8.7797 2.90462 2.90462 -0.003566 0.203763 0.203763 -In 2.92247 2.92247 2.92247 0.067966 0.067966 0.067966 -P 10.02424 10.02424 10.02424 0.066142 0.066142 0.066142 -P 10.02424 7.53704 7.53704 0.068766 -0.056419 -0.056419 -P 7.53704 10.02424 7.53704 -0.056419 0.068766 -0.056419 -P 7.53704 7.53704 10.02424 -0.056419 -0.056419 0.068766 -P 1.43359 10.23849 7.32278 -0.029306 0.000755 0.017765 -P 1.43359 7.32278 10.23849 -0.029306 0.017765 0.000755 -P 10.23849 1.43359 7.32278 0.000755 -0.029306 0.017765 -P 10.23849 7.32278 1.43359 0.000755 0.017765 -0.029306 -P 7.32278 1.43359 10.23849 0.017765 -0.029306 0.000755 -P 7.32278 10.23849 1.43359 0.017765 0.000755 -0.029306 -P 10.23849 10.23849 4.42017 0.003404 0.003404 -0.170384 -P 10.23849 4.42017 10.23849 0.003404 -0.170384 0.003404 -P 4.42017 10.23849 10.23849 -0.170384 0.003404 0.003404 -P 7.32278 7.32278 4.42017 0.010477 0.010477 -0.170695 -P 7.32278 4.42017 7.32278 0.010477 -0.170695 0.010477 -P 4.42017 7.32278 7.32278 -0.170695 0.010477 0.010477 -P 1.42887 1.42887 10.23107 0.001937 0.001937 0.001781 -P 1.42887 10.23107 1.42887 0.001937 0.001781 0.001937 -P 10.23107 1.42887 1.42887 0.001781 0.001937 0.001937 -P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 -P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 -P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 -P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 -P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 -P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 -P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 -P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 -P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 -P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 -P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 -P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 -P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" -In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 -In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 -In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 -In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 -In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 -In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 -In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 -In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 -In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 -In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 -In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 -In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 -In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 -In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 -In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 -In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 -In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 -In 11.69517 11.69517 2.92608 0.000903 0.000903 0.000343 -In 2.9276 11.69421 5.86199 -0.016537 0.003683 -0.0038 -In 11.69421 2.9276 5.86199 0.003683 -0.016537 -0.0038 -In 2.9276 5.86199 11.69421 -0.016537 -0.0038 0.003683 -In 11.69421 5.86199 2.9276 0.003683 -0.0038 -0.016537 -In 5.86199 2.9276 11.69421 -0.0038 -0.016537 0.003683 -In 5.86199 11.69421 2.9276 -0.0038 0.003683 -0.016537 -In 2.9259 5.86409 5.86409 -0.002194 -0.015477 -0.015477 -In 5.86409 2.9259 5.86409 -0.015477 -0.002194 -0.015477 -In 5.86409 5.86409 2.9259 -0.015477 -0.015477 -0.002194 -In 2.92644 2.92644 8.77489 -0.005015 -0.005015 0.017564 -In 2.92644 8.77489 2.92644 -0.005015 0.017564 -0.005015 -In 8.77489 2.92644 2.92644 0.017564 -0.005015 -0.005015 -In 2.92658 2.92658 2.92658 -0.002734 -0.002734 -0.002734 -P 10.06701 10.06701 10.06701 0.038692 0.038692 0.038692 -P 10.0702 7.48083 7.48083 0.024326 -0.001277 -0.001277 -P 7.48083 10.0702 7.48083 -0.001277 0.024326 -0.001277 -P 7.48083 7.48083 10.0702 -0.001277 -0.001277 0.024326 -P 1.44682 10.23591 7.3171 -0.012995 0.005613 0.007811 -P 1.44682 7.3171 10.23591 -0.012995 0.007811 0.005613 -P 10.23591 1.44682 7.3171 0.005613 -0.012995 0.007811 -P 10.23591 7.3171 1.44682 0.005613 0.007811 -0.012995 -P 7.3171 1.44682 10.23591 0.007811 -0.012995 0.005613 -P 7.3171 10.23591 1.44682 0.007811 0.005613 -0.012995 -P 10.23674 10.23674 4.40462 0.000948 0.000948 0.004955 -P 10.23674 4.40462 10.23674 0.000948 0.004955 0.000948 -P 4.40462 10.23674 10.23674 0.004955 0.000948 0.000948 -P 7.31835 7.31835 4.4064 0.001618 0.001618 -0.00949 -P 7.31835 4.4064 7.31835 0.001618 -0.00949 0.001618 -P 4.4064 7.31835 7.31835 -0.00949 0.001618 0.001618 -P 1.44464 1.44464 10.23182 -0.009192 -0.009192 -0.00286 -P 1.44464 10.23182 1.44464 -0.009192 -0.00286 -0.009192 -P 10.23182 1.44464 1.44464 -0.00286 -0.009192 -0.009192 -P 1.44283 7.3236 4.40812 0.003513 -0.000443 -0.002496 -P 1.44283 4.40812 7.3236 0.003513 -0.002496 -0.000443 -P 7.3236 1.44283 4.40812 -0.000443 0.003513 -0.002496 -P 4.40812 1.44283 7.3236 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8.73694 0.00386 -0.018409 0.013126 -In 8.73694 11.63169 5.92568 0.013126 0.00386 -0.018409 -In 8.73694 5.92568 11.63169 0.013126 -0.018409 0.00386 -In 5.92568 11.63169 8.73694 -0.018409 0.00386 0.013126 -In 5.92568 8.73694 11.63169 -0.018409 0.013126 0.00386 -In 8.81394 5.92369 5.92369 0.0181 -0.005547 -0.005547 -In 5.92369 8.81394 5.92369 -0.005547 0.0181 -0.005547 -In 5.92369 5.92369 8.81394 -0.005547 -0.005547 0.0181 -In 2.92624 8.77722 8.77722 -0.00728 -0.002002 -0.002002 -In 8.77722 2.92624 8.77722 -0.002002 -0.00728 -0.002002 -In 8.77722 8.77722 2.92624 -0.002002 -0.002002 -0.00728 -In 2.92542 11.69553 11.69553 0.008879 -8.0e-5 -8.0e-5 -In 11.69553 2.92542 11.69553 -8.0e-5 0.008879 -8.0e-5 -In 11.69553 11.69553 2.92542 -8.0e-5 -8.0e-5 0.008879 -In 2.92706 11.69491 5.86204 -0.014785 0.001351 -0.007437 -In 11.69491 2.92706 5.86204 0.001351 -0.014785 -0.007437 -In 2.92706 5.86204 11.69491 -0.014785 -0.007437 0.001351 -In 11.69491 5.86204 2.92706 0.001351 -0.007437 -0.014785 -In 5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 -In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 -In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 -In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 -In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 -In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 -In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 -In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 -In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 -P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 -P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 -P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 -P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 -P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 -P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 -P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 -P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 -P 7.31656 1.44606 10.23683 0.013485 -0.003793 0.000328 -P 7.31656 10.23683 1.44606 0.013485 0.000328 -0.003793 -P 10.23676 10.23676 4.40431 0.00727 0.00727 0.009508 -P 10.23676 4.40431 10.23676 0.00727 0.009508 0.00727 -P 4.40431 10.23676 10.23676 0.009508 0.00727 0.00727 -P 7.31668 7.31668 4.40645 0.020593 0.020593 -0.018899 -P 7.31668 4.40645 7.31668 0.020593 -0.018899 0.020593 -P 4.40645 7.31668 7.31668 -0.018899 0.020593 0.020593 -P 1.44359 1.44359 10.23332 0.010207 0.010207 -0.021528 -P 1.44359 10.23332 1.44359 0.010207 -0.021528 0.010207 -P 10.23332 1.44359 1.44359 -0.021528 0.010207 0.010207 -P 1.44344 7.32271 4.40777 0.004168 0.004129 -0.003554 -P 1.44344 4.40777 7.32271 0.004168 -0.003554 0.004129 -P 7.32271 1.44344 4.40777 0.004129 0.004168 -0.003554 -P 4.40777 1.44344 7.32271 -0.003554 0.004168 0.004129 -P 7.32271 4.40777 1.44344 0.004129 -0.003554 0.004168 -P 4.40777 7.32271 1.44344 -0.003554 0.004129 0.004168 -P 10.23075 4.40724 4.40724 0.009247 -0.004125 -0.004125 -P 4.40724 10.23075 4.40724 -0.004125 0.009247 -0.004125 -P 4.40724 4.40724 10.23075 -0.004125 -0.004125 0.009247 -P 1.45995 1.45995 4.39233 -0.001941 -0.001941 -0.007282 -P 1.45995 4.39233 1.45995 -0.001941 -0.007282 -0.001941 -P 4.39233 1.45995 1.45995 -0.007282 -0.001941 -0.001941 -P 4.3931 4.3931 4.3931 -0.015589 -0.015589 -0.015589 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.0666063 stress="-18.91547 0.00774 0.00774 0.00774 -18.91547 0.00774 0.00774 0.00774 -18.91547" pbc="T T T" -In 11.63257 11.63257 8.81658 0.005494 0.005494 0.001915 -In 11.63257 8.81658 11.63257 0.005494 0.001915 0.005494 -In 8.81658 11.63257 11.63257 0.001915 0.005494 0.005494 -In 11.6327 8.73824 5.92373 0.007134 0.004135 -0.006969 -In 11.6327 5.92373 8.73824 0.007134 -0.006969 0.004135 -In 8.73824 11.6327 5.92373 0.004135 0.007134 -0.006969 -In 8.73824 5.92373 11.6327 0.004135 -0.006969 0.007134 -In 5.92373 11.6327 8.73824 -0.006969 0.007134 0.004135 -In 5.92373 8.73824 11.6327 -0.006969 0.004135 0.007134 -In 8.81545 5.92278 5.92278 0.00713 -0.004148 -0.004148 -In 5.92278 8.81545 5.92278 -0.004148 0.00713 -0.004148 -In 5.92278 5.92278 8.81545 -0.004148 -0.004148 0.00713 -In 2.92549 8.77763 8.77763 -0.005665 0.001646 0.001646 -In 8.77763 2.92549 8.77763 0.001646 -0.005665 0.001646 -In 8.77763 8.77763 2.92549 0.001646 0.001646 -0.005665 -In 2.9259 11.6957 11.6957 -0.000679 -0.001251 -0.001251 -In 11.6957 2.9259 11.6957 -0.001251 -0.000679 -0.001251 -In 11.6957 11.6957 2.9259 -0.001251 -0.001251 -0.000679 -In 2.92546 11.69536 5.86139 -0.006358 -0.001126 0.001248 -In 11.69536 2.92546 5.86139 -0.001126 -0.006358 0.001248 -In 2.92546 5.86139 11.69536 -0.006358 0.001248 -0.001126 -In 11.69536 5.86139 2.92546 -0.001126 0.001248 -0.006358 -In 5.86139 2.92546 11.69536 0.001248 -0.006358 -0.001126 -In 5.86139 11.69536 2.92546 0.001248 -0.001126 -0.006358 -In 2.92622 5.86129 5.86129 -0.002947 0.002093 0.002093 -In 5.86129 2.92622 5.86129 0.002093 -0.002947 0.002093 -In 5.86129 5.86129 2.92622 0.002093 0.002093 -0.002947 -In 2.92589 2.92589 8.77653 -0.008866 -0.008866 0.003572 -In 2.92589 8.77653 2.92589 -0.008866 0.003572 -0.008866 -In 8.77653 2.92589 2.92589 0.003572 -0.008866 -0.008866 -In 2.92628 2.92628 2.92628 -0.005487 -0.005487 -0.005487 -P 10.07819 10.07819 10.07819 0.007224 0.007224 0.007224 -P 10.07968 7.47462 7.47462 0.000145 0.004305 0.004305 -P 7.47462 10.07968 7.47462 0.004305 0.000145 0.004305 -P 7.47462 7.47462 10.07968 0.004305 0.004305 0.000145 -P 1.44535 10.23731 7.31752 0.000325 0.001948 0.006625 -P 1.44535 7.31752 10.23731 0.000325 0.006625 0.001948 -P 10.23731 1.44535 7.31752 0.001948 0.000325 0.006625 -P 10.23731 7.31752 1.44535 0.001948 0.006625 0.000325 -P 7.31752 1.44535 10.23731 0.006625 0.000325 0.001948 -P 7.31752 10.23731 1.44535 0.006625 0.001948 0.000325 -P 10.23742 10.23742 4.40502 0.003269 0.003269 -0.005836 -P 10.23742 4.40502 10.23742 0.003269 -0.005836 0.003269 -P 4.40502 10.23742 10.23742 -0.005836 0.003269 0.003269 -P 7.31772 7.31772 4.40476 0.005869 0.005869 -0.006202 -P 7.31772 4.40476 7.31772 0.005869 -0.006202 0.005869 -P 4.40476 7.31772 7.31772 -0.006202 0.005869 0.005869 -P 1.444 1.444 10.2321 0.002713 0.002713 0.003693 -P 1.444 10.2321 1.444 0.002713 0.003693 0.002713 -P 10.2321 1.444 1.444 0.003693 0.002713 0.002713 -P 1.4441 7.32265 4.40727 -0.000373 0.002644 -0.011097 -P 1.4441 4.40727 7.32265 -0.000373 -0.011097 0.002644 -P 7.32265 1.4441 4.40727 0.002644 -0.000373 -0.011097 -P 4.40727 1.4441 7.32265 -0.011097 -0.000373 0.002644 -P 7.32265 4.40727 1.4441 0.002644 -0.011097 -0.000373 -P 4.40727 7.32265 1.4441 -0.011097 0.002644 -0.000373 -P 10.23187 4.40602 4.40602 0.008071 -0.003065 -0.003065 -P 4.40602 10.23187 4.40602 -0.003065 0.008071 -0.003065 -P 4.40602 4.40602 10.23187 -0.003065 -0.003065 0.008071 -P 1.46024 1.46024 4.39118 -0.004157 -0.004157 -0.004406 -P 1.46024 4.39118 1.46024 -0.004157 -0.004406 -0.004157 -P 4.39118 1.46024 1.46024 -0.004406 -0.004157 -0.004157 -P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" -In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 -In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 -In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 -In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 -In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 -In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 -In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 -In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 -In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 -In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 -In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 -In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 -In 2.92514 8.77782 8.77782 -0.005246 0.003481 0.003481 -In 8.77782 2.92514 8.77782 0.003481 -0.005246 0.003481 -In 8.77782 8.77782 2.92514 0.003481 0.003481 -0.005246 -In 2.92612 11.69578 11.69578 -0.004702 -0.001669 -0.001669 -In 11.69578 2.92612 11.69578 -0.001669 -0.004702 -0.001669 -In 11.69578 11.69578 2.92612 -0.001669 -0.001669 -0.004702 -In 2.92474 11.69557 5.8611 -0.003062 -0.002066 0.004943 -In 11.69557 2.92474 5.8611 -0.002066 -0.003062 0.004943 -In 2.92474 5.8611 11.69557 -0.003062 0.004943 -0.002066 -In 11.69557 5.8611 2.92474 -0.002066 0.004943 -0.003062 -In 5.8611 2.92474 11.69557 0.004943 -0.003062 -0.002066 -In 5.8611 11.69557 2.92474 0.004943 -0.002066 -0.003062 -In 2.92601 5.86054 5.86054 -0.000343 0.008132 0.008132 -In 5.86054 2.92601 5.86054 0.008132 -0.000343 0.008132 -In 5.86054 5.86054 2.92601 0.008132 0.008132 -0.000343 -In 2.92517 2.92517 8.7773 -0.002722 -0.002722 -0.003113 -In 2.92517 8.7773 2.92517 -0.002722 -0.003113 -0.002722 -In 8.7773 2.92517 2.92517 -0.003113 -0.002722 -0.002722 -In 2.92626 2.92626 2.92626 -0.008431 -0.008431 -0.008431 -P 10.08047 10.08047 10.08047 0.000348 0.000348 0.000348 -P 10.0812 7.47387 7.47387 -0.00153 0.003477 0.003477 -P 7.47387 10.0812 7.47387 0.003477 -0.00153 0.003477 -P 7.47387 7.47387 10.0812 0.003477 0.003477 -0.00153 -P 1.44503 10.23752 7.31795 0.002187 0.002676 0.003581 -P 1.44503 7.31795 10.23752 0.002187 0.003581 0.002676 -P 10.23752 1.44503 7.31795 0.002676 0.002187 0.003581 -P 10.23752 7.31795 1.44503 0.002676 0.003581 0.002187 -P 7.31795 1.44503 10.23752 0.003581 0.002187 0.002676 -P 7.31795 10.23752 1.44503 0.003581 0.002676 0.002187 -P 10.23772 10.23772 4.40534 0.001441 0.001441 -0.012765 -P 10.23772 4.40534 10.23772 0.001441 -0.012765 0.001441 -P 4.40534 10.23772 10.23772 -0.012765 0.001441 0.001441 -P 7.3182 7.3182 4.404 -0.000759 -0.000759 -0.000439 -P 7.3182 4.404 7.3182 -0.000759 -0.000439 -0.000759 -P 4.404 7.3182 7.3182 -0.000439 -0.000759 -0.000759 -P 1.44419 1.44419 10.23155 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stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" -In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 -In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 -In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 -In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 -In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 -In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 -In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 -In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 -In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 -In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 -In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 -In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 -In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 -In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 -In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 -In 2.92578 11.69566 11.69566 -0.002813 -0.000504 -0.000504 -In 11.69566 2.92578 11.69566 -0.000504 -0.002813 -0.000504 -In 11.69566 11.69566 2.92578 -0.000504 -0.000504 -0.002813 -In 2.92403 11.69549 5.86142 -0.002387 -0.001432 0.000301 -In 11.69549 2.92403 5.86142 -0.001432 -0.002387 0.000301 -In 2.92403 5.86142 11.69549 -0.002387 0.000301 -0.001432 -In 11.69549 5.86142 2.92403 -0.001432 0.000301 -0.002387 -In 5.86142 2.92403 11.69549 0.000301 -0.002387 -0.001432 -In 5.86142 11.69549 2.92403 0.000301 -0.001432 -0.002387 -In 2.92586 5.86092 5.86092 -0.002817 0.003663 0.003663 -In 5.86092 2.92586 5.86092 0.003663 -0.002817 0.003663 -In 5.86092 5.86092 2.92586 0.003663 0.003663 -0.002817 -In 2.9245 2.9245 8.77743 0.000902 0.000902 0.003035 -In 2.9245 8.77743 2.9245 0.000902 0.003035 0.000902 -In 8.77743 2.9245 2.9245 0.003035 0.000902 0.000902 -In 2.92542 2.92542 2.92542 -0.003452 -0.003452 -0.003452 -P 10.08178 10.08178 10.08178 0.000305 0.000305 0.000305 -P 10.0819 7.47379 7.47379 0.002223 6.7e-5 6.7e-5 -P 7.47379 10.0819 7.47379 6.7e-5 0.002223 6.7e-5 -P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 -P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 -P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 -P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 -P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 -P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 -P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 -P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 -P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 -P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 -P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 -P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 -P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 -P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 -P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 -P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 -P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 -P 1.44435 4.4055 7.32281 -9.1e-5 -0.00343 -0.001682 -P 7.32281 1.44435 4.4055 -0.001682 -9.1e-5 -0.00343 -P 4.4055 1.44435 7.32281 -0.00343 -9.1e-5 -0.001682 -P 7.32281 4.4055 1.44435 -0.001682 -0.00343 -9.1e-5 -P 4.4055 7.32281 1.44435 -0.00343 -0.001682 -9.1e-5 -P 10.2334 4.40491 4.40491 0.002125 -0.002799 -0.002799 -P 4.40491 10.2334 4.40491 -0.002799 0.002125 -0.002799 -P 4.40491 4.40491 10.2334 -0.002799 -0.002799 0.002125 -P 1.45993 1.45993 4.39007 -0.004631 -0.004631 0.002218 -P 1.45993 4.39007 1.45993 -0.004631 0.002218 -0.004631 -P 4.39007 1.45993 1.45993 0.002218 -0.004631 -0.004631 -P 4.39029 4.39029 4.39029 0.000871 0.000871 0.000871 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06732022 stress="-18.81887 -0.0047 -0.0047 -0.0047 -18.81887 -0.0047 -0.0047 -0.0047 -18.81887" pbc="T T T" -In 11.63429 11.63429 8.81714 0.002516 0.002516 0.003326 -In 11.63429 8.81714 11.63429 0.002516 0.003326 0.002516 -In 8.81714 11.63429 11.63429 0.003326 0.002516 0.002516 -In 11.63483 8.73936 5.92179 -0.00129 -0.001267 0.000488 -In 11.63483 5.92179 8.73936 -0.00129 0.000488 -0.001267 -In 8.73936 11.63483 5.92179 -0.001267 -0.00129 0.000488 -In 8.73936 5.92179 11.63483 -0.001267 0.000488 -0.00129 -In 5.92179 11.63483 8.73936 0.000488 -0.00129 -0.001267 -In 5.92179 8.73936 11.63483 0.000488 -0.001267 -0.00129 -In 8.81711 5.92148 5.92148 0.000639 -0.000156 -0.000156 -In 5.92148 8.81711 5.92148 -0.000156 0.000639 -0.000156 -In 5.92148 5.92148 8.81711 -0.000156 -0.000156 0.000639 -In 2.9241 8.77848 8.77848 0.002934 -0.000339 -0.000339 -In 8.77848 2.9241 8.77848 -0.000339 0.002934 -0.000339 -In 8.77848 8.77848 2.9241 -0.000339 -0.000339 0.002934 -In 2.92562 11.6956 11.6956 -0.001724 8.5e-5 8.5e-5 -In 11.6956 2.92562 11.6956 8.5e-5 -0.001724 8.5e-5 -In 11.6956 11.6956 2.92562 8.5e-5 8.5e-5 -0.001724 -In 2.9237 11.69544 5.86157 -0.002138 -0.001082 -0.002008 -In 11.69544 2.9237 5.86157 -0.001082 -0.002138 -0.002008 -In 2.9237 5.86157 11.69544 -0.002138 -0.002008 -0.001082 -In 11.69544 5.86157 2.9237 -0.001082 -0.002008 -0.002138 -In 5.86157 2.9237 11.69544 -0.002008 -0.002138 -0.001082 -In 5.86157 11.69544 2.9237 -0.002008 -0.001082 -0.002138 -In 2.92579 5.86109 5.86109 -0.003963 0.001335 0.001335 -In 5.86109 2.92579 5.86109 0.001335 -0.003963 0.001335 -In 5.86109 5.86109 2.92579 0.001335 0.001335 -0.003963 -In 2.92418 2.92418 8.77749 0.002567 0.002567 0.00613 -In 2.92418 8.77749 2.92418 0.002567 0.00613 0.002567 -In 8.77749 2.92418 2.92418 0.00613 0.002567 0.002567 -In 2.92502 2.92502 2.92502 -0.001005 -0.001005 -0.001005 -P 10.0824 10.0824 10.0824 0.000313 0.000313 0.000313 -P 10.08223 7.47375 7.47375 0.003893 -0.001536 -0.001536 -P 7.47375 10.08223 7.47375 -0.001536 0.003893 -0.001536 -P 7.47375 7.47375 10.08223 -0.001536 -0.001536 0.003893 -P 1.44508 10.23809 7.31882 -0.000887 -0.000318 -0.002624 -P 1.44508 7.31882 10.23809 -0.000887 -0.002624 -0.000318 -P 10.23809 1.44508 7.31882 -0.000318 -0.000887 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11.61161 8.73307 5.94395 0.029269 0.009818 -0.035211 -In 11.61161 5.94395 8.73307 0.029269 -0.035211 0.009818 -In 8.73307 11.61161 5.94395 0.009818 0.029269 -0.035211 -In 8.73307 5.94395 11.61161 0.009818 -0.035211 0.029269 -In 5.94395 11.61161 8.73307 -0.035211 0.029269 0.009818 -In 5.94395 8.73307 11.61161 -0.035211 0.009818 0.029269 -In 8.82771 5.94444 5.94444 -0.020568 -0.035139 -0.035139 -In 5.94444 8.82771 5.94444 -0.035139 -0.020568 -0.035139 -In 5.94444 5.94444 8.82771 -0.035139 -0.035139 -0.020568 -In 2.92179 8.7806 8.7806 -0.006579 -0.004863 -0.004863 -In 8.7806 2.92179 8.7806 -0.004863 -0.006579 -0.004863 -In 8.7806 8.7806 2.92179 -0.004863 -0.004863 -0.006579 -In 2.92526 11.69431 11.69431 -0.009417 0.00386 0.00386 -In 11.69431 2.92526 11.69431 0.00386 -0.009417 0.00386 -In 11.69431 11.69431 2.92526 0.00386 0.00386 -0.009417 -In 2.92174 11.69128 5.86492 -0.002192 0.005181 -0.008085 -In 11.69128 2.92174 5.86492 0.005181 -0.002192 -0.008085 -In 2.92174 5.86492 11.69128 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10.23724 7.3236 1.43414 -0.010551 -0.01126 0.03459 -P 7.3236 1.43414 10.23724 -0.01126 0.03459 -0.010551 -P 7.3236 10.23724 1.43414 -0.01126 -0.010551 0.03459 -P 10.23737 10.23737 4.40714 -0.008898 -0.008898 0.009709 -P 10.23737 4.40714 10.23737 -0.008898 0.009709 -0.008898 -P 4.40714 10.23737 10.23737 0.009709 -0.008898 -0.008898 -P 7.32333 7.32333 4.40726 -0.00563 -0.00563 0.012052 -P 7.32333 4.40726 7.32333 -0.00563 0.012052 -0.00563 -P 4.40726 7.32333 7.32333 0.012052 -0.00563 -0.00563 -P 1.43138 1.43138 10.2305 0.031252 0.031252 -0.004971 -P 1.43138 10.2305 1.43138 0.031252 -0.004971 0.031252 -P 10.2305 1.43138 1.43138 -0.004971 0.031252 0.031252 -P 1.43178 7.33047 4.41175 0.025526 -0.011756 0.006804 -P 1.43178 4.41175 7.33047 0.025526 0.006804 -0.011756 -P 7.33047 1.43178 4.41175 -0.011756 0.025526 0.006804 -P 4.41175 1.43178 7.33047 0.006804 0.025526 -0.011756 -P 7.33047 4.41175 1.43178 -0.011756 0.006804 0.025526 -P 4.41175 7.33047 1.43178 0.006804 -0.011756 0.025526 -P 10.22937 4.41114 4.41114 -0.009654 0.005999 0.005999 -P 4.41114 10.22937 4.41114 0.005999 -0.009654 0.005999 -P 4.41114 4.41114 10.22937 0.005999 0.005999 -0.009654 -P 1.45848 1.45848 4.3896 0.001834 0.001834 0.020298 -P 1.45848 4.3896 1.45848 0.001834 0.020298 0.001834 -P 4.3896 1.45848 1.45848 0.020298 0.001834 0.001834 -P 4.39231 4.39231 4.39231 0.010598 0.010598 0.010598 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04155703 stress="-20.79686 0.09253 0.09253 0.09253 -20.79686 0.09253 0.09253 0.09253 -20.79686" pbc="T T T" -In 11.6155 11.6155 8.82684 0.032093 0.032093 -0.030716 -In 11.6155 8.82684 11.6155 0.032093 -0.030716 0.032093 -In 8.82684 11.6155 11.6155 -0.030716 0.032093 0.032093 -In 11.61454 8.73684 5.93704 0.038148 -0.026788 0.00456 -In 11.61454 5.93704 8.73684 0.038148 0.00456 -0.026788 -In 8.73684 11.61454 5.93704 -0.026788 0.038148 0.00456 -In 8.73684 5.93704 11.61454 -0.026788 0.00456 0.038148 -In 5.93704 11.61454 8.73684 0.00456 0.038148 -0.026788 -In 5.93704 8.73684 11.61454 0.00456 -0.026788 0.038148 -In 8.82422 5.93856 5.93856 -0.015807 -0.014037 -0.014037 -In 5.93856 8.82422 5.93856 -0.014037 -0.015807 -0.014037 -In 5.93856 5.93856 8.82422 -0.014037 -0.014037 -0.015807 -In 2.92412 8.78153 8.78153 -0.008336 -0.034729 -0.034729 -In 8.78153 2.92412 8.78153 -0.034729 -0.008336 -0.034729 -In 8.78153 8.78153 2.92412 -0.034729 -0.034729 -0.008336 -In 2.92655 11.69325 11.69325 -0.009848 0.013985 0.013985 -In 11.69325 2.92655 11.69325 0.013985 -0.009848 0.013985 -In 11.69325 11.69325 2.92655 0.013985 0.013985 -0.009848 -In 2.92338 11.69121 5.86261 0.006435 0.009583 0.012363 -In 11.69121 2.92338 5.86261 0.009583 0.006435 0.012363 -In 2.92338 5.86261 11.69121 0.006435 0.012363 0.009583 -In 11.69121 5.86261 2.92338 0.009583 0.012363 0.006435 -In 5.86261 2.92338 11.69121 0.012363 0.006435 0.009583 -In 5.86261 11.69121 2.92338 0.012363 0.009583 0.006435 -In 2.92249 5.86504 5.86504 0.011659 -0.001713 -0.001713 -In 5.86504 2.92249 5.86504 -0.001713 0.011659 -0.001713 -In 5.86504 5.86504 2.92249 -0.001713 -0.001713 0.011659 -In 2.92496 2.92496 8.78176 -0.024285 -0.024285 -0.037568 -In 2.92496 8.78176 2.92496 -0.024285 -0.037568 -0.024285 -In 8.78176 2.92496 2.92496 -0.037568 -0.024285 -0.024285 -In 2.92577 2.92577 2.92577 0.012036 0.012036 0.012036 -P 10.03788 10.03788 10.03788 0.045456 0.045456 0.045456 -P 10.03731 7.51869 7.51869 0.064232 -0.065047 -0.065047 -P 7.51869 10.03731 7.51869 -0.065047 0.064232 -0.065047 -P 7.51869 7.51869 10.03731 -0.065047 -0.065047 0.064232 -P 1.44048 10.23423 7.32238 -0.010853 0.021328 -0.010739 -P 1.44048 7.32238 10.23423 -0.010853 -0.010739 0.021328 -P 10.23423 1.44048 7.32238 0.021328 -0.010853 -0.010739 -P 10.23423 7.32238 1.44048 0.021328 -0.010739 -0.010853 -P 7.32238 1.44048 10.23423 -0.010739 -0.010853 0.021328 -P 7.32238 10.23423 1.44048 -0.010739 0.021328 -0.010853 -P 10.2342 10.2342 4.40698 0.030614 0.030614 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8.82326 5.93694 -0.008009 -0.014443 -0.008009 -In 5.93694 5.93694 8.82326 -0.008009 -0.008009 -0.014443 -In 2.92476 8.78178 8.78178 -0.009076 -0.043103 -0.043103 -In 8.78178 2.92476 8.78178 -0.043103 -0.009076 -0.043103 -In 8.78178 8.78178 2.92476 -0.043103 -0.043103 -0.009076 -In 2.9269 11.69295 11.69295 -0.010049 0.016821 0.016821 -In 11.69295 2.9269 11.69295 0.016821 -0.010049 0.016821 -In 11.69295 11.69295 2.9269 0.016821 0.016821 -0.010049 -In 2.92383 11.69119 5.86197 0.008687 0.010755 0.018151 -In 11.69119 2.92383 5.86197 0.010755 0.008687 0.018151 -In 2.92383 5.86197 11.69119 0.008687 0.018151 0.010755 -In 11.69119 5.86197 2.92383 0.010755 0.018151 0.008687 -In 5.86197 2.92383 11.69119 0.018151 0.008687 0.010755 -In 5.86197 11.69119 2.92383 0.018151 0.010755 0.008687 -In 2.92229 5.86517 5.86517 0.018614 -0.001762 -0.001762 -In 5.86517 2.92229 5.86517 -0.001762 0.018614 -0.001762 -In 5.86517 5.86517 2.92229 -0.001762 -0.001762 0.018614 -In 2.92588 2.92588 8.7822 -0.030667 -0.030667 -0.047718 -In 2.92588 8.7822 2.92588 -0.030667 -0.047718 -0.030667 -In 8.7822 2.92588 2.92588 -0.047718 -0.030667 -0.030667 -In 2.92541 2.92541 2.92541 0.017591 0.017591 0.017591 -P 10.03953 10.03953 10.03953 0.046145 0.046145 0.046145 -P 10.03881 7.516 7.516 0.069423 -0.063373 -0.063373 -P 7.516 10.03881 7.516 -0.063373 0.069423 -0.063373 -P 7.516 7.516 10.03881 -0.063373 -0.063373 0.069423 -P 1.44222 10.23341 7.32204 -0.023334 0.030102 -0.010715 -P 1.44222 7.32204 10.23341 -0.023334 -0.010715 0.030102 -P 10.23341 1.44222 7.32204 0.030102 -0.023334 -0.010715 -P 10.23341 7.32204 1.44222 0.030102 -0.010715 -0.023334 -P 7.32204 1.44222 10.23341 -0.010715 -0.023334 0.030102 -P 7.32204 10.23341 1.44222 -0.010715 0.030102 -0.023334 -P 10.23333 10.23333 4.40693 0.041549 0.041549 -0.007856 -P 10.23333 4.40693 10.23333 0.041549 -0.007856 0.041549 -P 4.40693 10.23333 10.23333 -0.007856 0.041549 0.041549 -P 7.32262 7.32262 4.40744 -0.005539 -0.005539 -0.006456 -P 7.32262 4.40744 7.32262 -0.005539 -0.006456 -0.005539 -P 4.40744 7.32262 7.32262 -0.006456 -0.005539 -0.005539 -P 1.43826 1.43826 10.22842 -0.005374 -0.005374 0.019892 -P 1.43826 10.22842 1.43826 -0.005374 0.019892 -0.005374 -P 10.22842 1.43826 1.43826 0.019892 -0.005374 -0.005374 -P 1.43869 7.32855 4.41074 -0.026902 -0.006349 -0.004106 -P 1.43869 4.41074 7.32855 -0.026902 -0.004106 -0.006349 -P 7.32855 1.43869 4.41074 -0.006349 -0.026902 -0.004106 -P 4.41074 1.43869 7.32855 -0.004106 -0.026902 -0.006349 -P 7.32855 4.41074 1.43869 -0.006349 -0.004106 -0.026902 -P 4.41074 7.32855 1.43869 -0.004106 -0.006349 -0.026902 -P 10.22452 4.40787 4.40787 0.053977 0.036795 0.036795 -P 4.40787 10.22452 4.40787 0.036795 0.053977 0.036795 -P 4.40787 4.40787 10.22452 0.036795 0.036795 0.053977 -P 1.45953 1.45953 4.39353 -0.015099 -0.015099 -0.019079 -P 1.45953 4.39353 1.45953 -0.015099 -0.019079 -0.015099 -P 4.39353 1.45953 1.45953 -0.019079 -0.015099 -0.015099 -P 4.3948 4.3948 4.3948 -0.017568 -0.017568 -0.017568 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04891236 stress="-20.44819 0.04463 0.04463 0.04463 -20.44819 0.04463 0.04463 0.04463 -20.44819" pbc="T T T" -In 11.61926 11.61926 8.82382 0.023626 0.023626 -0.020737 -In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 -In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 -In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 -In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 -In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 -In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 -In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 -In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 -In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 -In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 -In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 -In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 -In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 -In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 -In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 -In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 -In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 -In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 -In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 -In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 -In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 -In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 -In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 -In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 -In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 -In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 -In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 -In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 -In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 -In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 -P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 -P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 -P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 -P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 -P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 -P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 -P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 -P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 -P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 -P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 -P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 -P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 -P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 -P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 -P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 -P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 -P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 -P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 -P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 -P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 -P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 -P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 -P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 -P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 -P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 -P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 -P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 -P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 -P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 -P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 -P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 -P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" -In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 -In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 -In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 -In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 -In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 -In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 -In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 -In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 -In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 -In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 -In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 -In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 -In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 -In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 -In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 -In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 -In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 -In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 -In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 -In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 -In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 -In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 -In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 -In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 -In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 -In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 -In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 -In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 -In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 -In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 -In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 -P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 -P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 -P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 -P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 -P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 -P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 -P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 -P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 -P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 -P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 -P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 -P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 -P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 -P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 -P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 -P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 -P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 -P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 -P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 -P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 -P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 -P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 -P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 -P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 -P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 -P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 -P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 -P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 -P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 -P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 -P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 -P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" -In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 -In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 -In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 -In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 -In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 -In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 -In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 -In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 -In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 -In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 -In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 -In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 -In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 -In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 -In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 -In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 -In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 -In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 -In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 -In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 -In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 -In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 -In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 -In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 -In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 -In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 -In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 -In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 -In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 -In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 -In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 -P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 -P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 -P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 -P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 -P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 -P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 -P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 -P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 -P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 -P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 -P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 -P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 -P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 -P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 -P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 -P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 -P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 -P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 -P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 -P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 -P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 -P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 -P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 -P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 -P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 -P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 -P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 -P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 -P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 -P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 -P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 -P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz deleted file mode 100644 index a6a31768df..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz +++ /dev/null @@ -1,5005 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" -In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 -In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 -In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 -In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 -In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 -In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 -In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 -In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 -In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 -In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 -In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 -In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 -In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 -In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 -In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 -In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 -In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 -In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 -In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 -In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 -In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 -In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 -In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 -In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 -In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 -In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 -In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 -In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 -In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 -In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 -In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 -In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 -P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 -P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 -P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 -P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 -P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 -P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 -P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 -P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 -P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 -P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 -P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 -P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 -P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 -P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 -P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 -P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 -P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 -P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 -P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 -P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 -P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 -P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 -P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 -P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 -P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 -P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 -P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 -P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 -P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 -P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 -P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" -In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 -In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 -In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 -In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 -In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 -In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 -In 10.24242 1.45313 7.31607 0.003807 -0.001803 -0.001861 -In 10.24242 7.31607 1.45313 0.003807 -0.001861 -0.001803 -In 7.31607 1.45313 10.24242 -0.001861 -0.001803 0.003807 -In 7.31607 10.24242 1.45313 -0.001861 0.003807 -0.001803 -In 10.23958 10.23958 4.39221 1.6e-5 1.6e-5 0.001382 -In 10.23958 4.39221 10.23958 1.6e-5 0.001382 1.6e-5 -In 4.39221 10.23958 10.23958 0.001382 1.6e-5 1.6e-5 -In 7.31815 7.31815 4.39793 -0.002272 -0.002272 -0.002074 -In 7.31815 4.39793 7.31815 -0.002272 -0.002074 -0.002272 -In 4.39793 7.31815 7.31815 -0.002074 -0.002272 -0.002272 -In 1.43558 1.43558 10.23438 -0.000145 -0.000145 0.00265 -In 1.43558 10.23438 1.43558 -0.000145 0.00265 -0.000145 -In 10.23438 1.43558 1.43558 0.00265 -0.000145 -0.000145 -In 1.44648 7.31457 4.40373 -0.002975 0.003589 -0.004047 -In 1.44648 4.40373 7.31457 -0.002975 -0.004047 0.003589 -In 7.31457 1.44648 4.40373 0.003589 -0.002975 -0.004047 -In 4.40373 1.44648 7.31457 -0.004047 -0.002975 0.003589 -In 7.31457 4.40373 1.44648 0.003589 -0.004047 -0.002975 -In 4.40373 7.31457 1.44648 -0.004047 0.003589 -0.002975 -In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 -In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 -In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 -In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 -In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 -In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 -In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 -P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 -P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 -P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 -P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 -P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 -P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 -P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 -P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 -P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 -P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 -P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 -P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 -P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 -P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 -P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 -P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 -P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 -P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 -P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 -P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 -P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 -P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 -P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 -P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 -P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 -P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 -P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 -P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 -P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 -P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 -P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" -In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 -In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 -In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 -In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 -In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 -In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 -In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 -In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 -In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 -In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 -In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 -In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 -In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 -In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 -In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 -In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 -In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 -In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 -In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 -In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 -In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 -In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 -In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 -In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 -In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 -In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 -In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 -In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 -In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 -In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 -In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 -In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 -P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 -P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 -P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 -P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 -P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 -P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 -P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 -P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 -P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 -P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 -P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 -P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 -P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 -P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 -P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 -P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 -P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 -P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 -P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 -P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 -P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 -P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 -P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 -P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 -P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 -P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 -P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 -P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 -P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 -P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 -P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" -In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 -In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 -In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 -In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 -In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 -In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 -In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 -In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 -In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 -In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 -In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 -In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 -In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 -In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 -In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 -In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 -In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 -In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 -In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 -In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 -In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 -In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 -In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 -In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 -In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 -In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 -In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 -In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 -In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 -In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 -In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 -In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 -P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 -P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 -P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 -P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 -P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 -P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 -P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 -P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 -P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 -P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 -P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 -P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 -P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 -P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 -P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 -P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 -P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 -P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 -P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 -P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 -P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 -P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 -P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 -P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 -P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 -P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 -P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 -P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 -P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 -P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 -P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" -In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 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7.31604 10.24332 0.001366 0.000814 -0.001452 -In 10.24332 1.45267 7.31604 -0.001452 0.001366 0.000814 -In 10.24332 7.31604 1.45267 -0.001452 0.000814 0.001366 -In 7.31604 1.45267 10.24332 0.000814 0.001366 -0.001452 -In 7.31604 10.24332 1.45267 0.000814 -0.001452 0.001366 -In 10.2401 10.2401 4.392 -0.001217 -0.001217 7.3e-5 -In 10.2401 4.392 10.2401 -0.001217 7.3e-5 -0.001217 -In 4.392 10.2401 10.2401 7.3e-5 -0.001217 -0.001217 -In 7.31773 7.31773 4.39654 -0.001039 -0.001039 -0.002548 -In 7.31773 4.39654 7.31773 -0.001039 -0.002548 -0.001039 -In 4.39654 7.31773 7.31773 -0.002548 -0.001039 -0.001039 -In 1.43589 1.43589 10.23545 0.001721 0.001721 0.001152 -In 1.43589 10.23545 1.43589 0.001721 0.001152 0.001721 -In 10.23545 1.43589 1.43589 0.001152 0.001721 0.001721 -In 1.44577 7.31553 4.40295 -0.000704 0.000139 0.001042 -In 1.44577 4.40295 7.31553 -0.000704 0.001042 0.000139 -In 7.31553 1.44577 4.40295 0.000139 -0.000704 0.001042 -In 4.40295 1.44577 7.31553 0.001042 -0.000704 0.000139 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0.00097 -In 10.24022 10.24022 4.39186 -0.002274 -0.002274 0.00135 -In 10.24022 4.39186 10.24022 -0.002274 0.00135 -0.002274 -In 4.39186 10.24022 10.24022 0.00135 -0.002274 -0.002274 -In 7.3177 7.3177 4.39627 -0.00187 -0.00187 -0.003018 -In 7.3177 4.39627 7.3177 -0.00187 -0.003018 -0.00187 -In 4.39627 7.3177 7.3177 -0.003018 -0.00187 -0.00187 -In 1.43596 1.43596 10.23564 0.002254 0.002254 0.001293 -In 1.43596 10.23564 1.43596 0.002254 0.001293 0.002254 -In 10.23564 1.43596 1.43596 0.001293 0.002254 0.002254 -In 1.44569 7.31563 4.40291 -0.001349 0.000734 0.000639 -In 1.44569 4.40291 7.31563 -0.001349 0.000639 0.000734 -In 7.31563 1.44569 4.40291 0.000734 -0.001349 0.000639 -In 4.40291 1.44569 7.31563 0.000639 -0.001349 0.000734 -In 7.31563 4.40291 1.44569 0.000734 0.000639 -0.001349 -In 4.40291 7.31563 1.44569 0.000639 0.000734 -0.001349 -In 10.23848 4.40334 4.40334 -0.00071 0.001826 0.001826 -In 4.40334 10.23848 4.40334 0.001826 -0.00071 0.001826 -In 4.40334 4.40334 10.23848 0.001826 0.001826 -0.00071 -In 1.45889 1.45889 4.38536 0.001435 0.001435 0.000121 -In 1.45889 4.38536 1.45889 0.001435 0.000121 0.001435 -In 4.38536 1.45889 1.45889 0.000121 0.001435 0.001435 -In 4.38818 4.38818 4.38818 0.001747 0.001747 0.001747 -P 11.65371 11.65371 8.78525 0.001104 0.001104 -0.004112 -P 11.65371 8.78525 11.65371 0.001104 -0.004112 0.001104 -P 8.78525 11.65371 11.65371 -0.004112 0.001104 0.001104 -P 11.66797 8.77522 5.88792 -0.003112 -0.000719 0.00067 -P 11.66797 5.88792 8.77522 -0.003112 0.00067 -0.000719 -P 8.77522 11.66797 5.88792 -0.000719 -0.003112 0.00067 -P 8.77522 5.88792 11.66797 -0.000719 0.00067 -0.003112 -P 5.88792 11.66797 8.77522 0.00067 -0.003112 -0.000719 -P 5.88792 8.77522 11.66797 0.00067 -0.000719 -0.003112 -P 8.78533 5.8937 5.8937 -0.001813 -0.001123 -0.001123 -P 5.8937 8.78533 5.8937 -0.001123 -0.001813 -0.001123 -P 5.8937 5.8937 8.78533 -0.001123 -0.001123 -0.001813 -P 2.92191 8.77794 8.77794 0.002218 -0.000935 -0.000935 -P 8.77794 2.92191 8.77794 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" -In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 -In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 -In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 -In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 -In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 -In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 -In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 -In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 -In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 -In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 -In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 -In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 -In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 -In 7.31881 7.31881 4.39947 0.011513 0.011513 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2.91587 0.011356 0.011356 0.018408 -P 2.92515 11.70402 5.85344 0.015042 -0.018961 -0.000711 -P 11.70402 2.92515 5.85344 -0.018961 0.015042 -0.000711 -P 2.92515 5.85344 11.70402 0.015042 -0.000711 -0.018961 -P 11.70402 5.85344 2.92515 -0.018961 -0.000711 0.015042 -P 5.85344 2.92515 11.70402 -0.000711 0.015042 -0.018961 -P 5.85344 11.70402 2.92515 -0.000711 -0.018961 0.015042 -P 2.92384 5.85838 5.85838 0.010316 -0.001863 -0.001863 -P 5.85838 2.92384 5.85838 -0.001863 0.010316 -0.001863 -P 5.85838 5.85838 2.92384 -0.001863 -0.001863 0.010316 -P 2.90831 2.90831 8.7822 0.090685 0.090685 0.006646 -P 2.90831 8.7822 2.90831 0.090685 0.006646 0.090685 -P 8.7822 2.90831 2.90831 0.006646 0.090685 0.090685 -P 2.92352 2.92352 2.92352 0.019007 0.019007 0.019007 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.88744473 stress="-16.74958 -0.11936 -0.11936 -0.11936 -16.74958 -0.11936 -0.11936 -0.11936 -16.74958" pbc="T T T" 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1.4186 0.053495 -0.028917 0.053495 -In 10.23507 1.4186 1.4186 -0.028917 0.053495 0.053495 -In 1.43772 7.32227 4.40863 0.038827 -0.017523 0.002033 -In 1.43772 4.40863 7.32227 0.038827 0.002033 -0.017523 -In 7.32227 1.43772 4.40863 -0.017523 0.038827 0.002033 -In 4.40863 1.43772 7.32227 0.002033 0.038827 -0.017523 -In 7.32227 4.40863 1.43772 -0.017523 0.002033 0.038827 -In 4.40863 7.32227 1.43772 0.002033 -0.017523 0.038827 -In 10.2333 4.40931 4.40931 -0.014986 -0.00617 -0.00617 -In 4.40931 10.2333 4.40931 -0.00617 -0.014986 -0.00617 -In 4.40931 4.40931 10.2333 -0.00617 -0.00617 -0.014986 -In 1.45859 1.45859 4.38087 0.013873 0.013873 0.038989 -In 1.45859 4.38087 1.45859 0.013873 0.038989 0.013873 -In 4.38087 1.45859 1.45859 0.038989 0.013873 0.013873 -In 4.38795 4.38795 4.38795 0.024666 0.024666 0.024666 -P 11.63608 11.63608 8.78313 0.031538 0.031538 0.010658 -P 11.63608 8.78313 11.63608 0.031538 0.010658 0.031538 -P 8.78313 11.63608 11.63608 0.010658 0.031538 0.031538 -P 11.65708 8.77716 5.89947 0.027596 0.002362 -0.030992 -P 11.65708 5.89947 8.77716 0.027596 -0.030992 0.002362 -P 8.77716 11.65708 5.89947 0.002362 0.027596 -0.030992 -P 8.77716 5.89947 11.65708 0.002362 -0.030992 0.027596 -P 5.89947 11.65708 8.77716 -0.030992 0.027596 0.002362 -P 5.89947 8.77716 11.65708 -0.030992 0.002362 0.027596 -P 8.78729 5.91037 5.91037 0.011161 -0.043333 -0.043333 -P 5.91037 8.78729 5.91037 -0.043333 0.011161 -0.043333 -P 5.91037 5.91037 8.78729 -0.043333 -0.043333 0.011161 -P 2.92162 8.77866 8.77866 -0.024344 0.00307 0.00307 -P 8.77866 2.92162 8.77866 0.00307 -0.024344 0.00307 -P 8.77866 8.77866 2.92162 0.00307 0.00307 -0.024344 -P 2.91749 11.70069 11.70069 -0.003785 -0.027163 -0.027163 -P 11.70069 2.91749 11.70069 -0.027163 -0.003785 -0.027163 -P 11.70069 11.70069 2.91749 -0.027163 -0.027163 -0.003785 -P 2.92669 11.70282 5.85388 -0.006316 -0.007351 -0.01015 -P 11.70282 2.92669 5.85388 -0.007351 -0.006316 -0.01015 -P 2.92669 5.85388 11.70282 -0.006316 -0.01015 -0.007351 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0.000373 -In 10.24313 7.3151 1.45431 0.019042 0.000373 -0.018127 -In 7.3151 1.45431 10.24313 0.000373 -0.018127 0.019042 -In 7.3151 10.24313 1.45431 0.000373 0.019042 -0.018127 -In 10.23947 10.23947 4.39174 0.004747 0.004747 0.002124 -In 10.23947 4.39174 10.23947 0.004747 0.002124 0.004747 -In 4.39174 10.23947 10.23947 0.002124 0.004747 0.004747 -In 7.31916 7.31916 4.39976 0.000225 0.000225 -0.016008 -In 7.31916 4.39976 7.31916 0.000225 -0.016008 0.000225 -In 4.39976 7.31916 7.31916 -0.016008 0.000225 0.000225 -In 1.42676 1.42676 10.23061 0.001688 0.001688 0.027696 -In 1.42676 10.23061 1.42676 0.001688 0.027696 0.001688 -In 10.23061 1.42676 1.42676 0.027696 0.001688 0.001688 -In 1.44445 7.32102 4.407 -0.023899 -0.018139 -0.011506 -In 1.44445 4.407 7.32102 -0.023899 -0.011506 -0.018139 -In 7.32102 1.44445 4.407 -0.018139 -0.023899 -0.011506 -In 4.407 1.44445 7.32102 -0.011506 -0.023899 -0.018139 -In 7.32102 4.407 1.44445 -0.018139 -0.011506 -0.023899 -In 4.407 7.32102 1.44445 -0.011506 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90205775 stress="-15.92826 -0.27429 -0.27429 -0.27429 -15.92826 -0.27429 -0.27429 -0.27429 -15.92826" pbc="T T T" -In 10.06265 10.06265 10.06265 0.031822 0.031822 0.031822 -In 10.11733 7.45215 7.45215 0.019381 -0.02003 -0.02003 -In 7.45215 10.11733 7.45215 -0.02003 0.019381 -0.02003 -In 7.45215 7.45215 10.11733 -0.02003 -0.02003 0.019381 -In 1.45273 10.24386 7.31529 0.011412 -0.014472 -0.001546 -In 1.45273 7.31529 10.24386 0.011412 -0.001546 -0.014472 -In 10.24386 1.45273 7.31529 -0.014472 0.011412 -0.001546 -In 10.24386 7.31529 1.45273 -0.014472 -0.001546 0.011412 -In 7.31529 1.45273 10.24386 -0.001546 0.011412 -0.014472 -In 7.31529 10.24386 1.45273 -0.001546 -0.014472 0.011412 -In 10.24009 10.24009 4.39304 -0.011326 -0.011326 -0.007095 -In 10.24009 4.39304 10.24009 -0.011326 -0.007095 -0.011326 -In 4.39304 10.24009 10.24009 -0.007095 -0.011326 -0.011326 -In 7.31814 7.31814 4.39966 0.000233 0.000233 -0.00619 -In 7.31814 4.39966 7.31814 0.000233 -0.00619 0.000233 -In 4.39966 7.31814 7.31814 -0.00619 0.000233 0.000233 -In 1.43452 1.43452 10.23178 -0.012812 -0.012812 0.0175 -In 1.43452 10.23178 1.43452 -0.012812 0.0175 -0.012812 -In 10.23178 1.43452 1.43452 0.0175 -0.012812 -0.012812 -In 1.44607 7.31646 4.40333 -0.000949 -0.007243 0.010529 -In 1.44607 4.40333 7.31646 -0.000949 0.010529 -0.007243 -In 7.31646 1.44607 4.40333 -0.007243 -0.000949 0.010529 -In 4.40333 1.44607 7.31646 0.010529 -0.000949 -0.007243 -In 7.31646 4.40333 1.44607 -0.007243 0.010529 -0.000949 -In 4.40333 7.31646 1.44607 0.010529 -0.007243 -0.000949 -In 10.23654 4.40532 4.40532 0.000734 -0.011738 -0.011738 -In 4.40532 10.23654 4.40532 -0.011738 0.000734 -0.011738 -In 4.40532 4.40532 10.23654 -0.011738 -0.011738 0.000734 -In 1.45803 1.45803 4.3874 0.008436 0.008436 -0.01463 -In 1.45803 4.3874 1.45803 0.008436 -0.01463 0.008436 -In 4.3874 1.45803 1.45803 -0.01463 0.008436 0.008436 -In 4.39197 4.39197 4.39197 -0.01528 -0.01528 -0.01528 -P 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11.70014 5.854 -0.034191 0.012739 -0.00109 -P 11.70014 2.92898 5.854 0.012739 -0.034191 -0.00109 -P 2.92898 5.854 11.70014 -0.034191 -0.00109 0.012739 -P 11.70014 5.854 2.92898 0.012739 -0.00109 -0.034191 -P 5.854 2.92898 11.70014 -0.00109 -0.034191 0.012739 -P 5.854 11.70014 2.92898 -0.00109 0.012739 -0.034191 -P 2.92587 5.85844 5.85844 0.002395 -0.008217 -0.008217 -P 5.85844 2.92587 5.85844 -0.008217 0.002395 -0.008217 -P 5.85844 5.85844 2.92587 -0.008217 -0.008217 0.002395 -P 2.92029 2.92029 8.77916 0.009709 0.009709 0.001208 -P 2.92029 8.77916 2.92029 0.009709 0.001208 0.009709 -P 8.77916 2.92029 2.92029 0.001208 0.009709 0.009709 -P 2.92599 2.92599 2.92599 -0.005581 -0.005581 -0.005581 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90386596 stress="-15.73 -0.17503 -0.17503 -0.17503 -15.73 -0.17503 -0.17503 -0.17503 -15.73" pbc="T T T" -In 10.06816 10.06816 10.06816 0.018888 0.018888 0.018888 -In 10.12123 7.44724 7.44724 0.006043 -0.004493 -0.004493 -In 7.44724 10.12123 7.44724 -0.004493 0.006043 -0.004493 -In 7.44724 7.44724 10.12123 -0.004493 -0.004493 0.006043 -In 1.45343 10.2427 7.31519 -0.002269 -0.001164 0.006797 -In 1.45343 7.31519 10.2427 -0.002269 0.006797 -0.001164 -In 10.2427 1.45343 7.31519 -0.001164 -0.002269 0.006797 -In 10.2427 7.31519 1.45343 -0.001164 0.006797 -0.002269 -In 7.31519 1.45343 10.2427 0.006797 -0.002269 -0.001164 -In 7.31519 10.2427 1.45343 0.006797 -0.001164 -0.002269 -In 10.23919 10.23919 4.39267 0.003748 0.003748 -0.003877 -In 10.23919 4.39267 10.23919 0.003748 -0.003877 0.003748 -In 4.39267 10.23919 10.23919 -0.003877 0.003748 0.003748 -In 7.31794 7.31794 4.39908 0.002413 0.002413 -0.008134 -In 7.31794 4.39908 7.31794 0.002413 -0.008134 0.002413 -In 4.39908 7.31794 7.31794 -0.008134 0.002413 0.002413 -In 1.435 1.435 10.2336 -0.000644 -0.000644 0.003063 -In 1.435 10.2336 1.435 -0.000644 0.003063 -0.000644 -In 10.2336 1.435 1.435 0.003063 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7.31516 10.24231 -0.006809 0.009627 0.003269 -In 10.24231 1.45367 7.31516 0.003269 -0.006809 0.009627 -In 10.24231 7.31516 1.45367 0.003269 0.009627 -0.006809 -In 7.31516 1.45367 10.24231 0.009627 -0.006809 0.003269 -In 7.31516 10.24231 1.45367 0.009627 0.003269 -0.006809 -In 10.23889 10.23889 4.39255 0.008817 0.008817 -0.002785 -In 10.23889 4.39255 10.23889 0.008817 -0.002785 0.008817 -In 4.39255 10.23889 10.23889 -0.002785 0.008817 0.008817 -In 7.31788 7.31788 4.39888 0.00313 0.00313 -0.008854 -In 7.31788 4.39888 7.31788 0.00313 -0.008854 0.00313 -In 4.39888 7.31788 7.31788 -0.008854 0.00313 0.00313 -In 1.43516 1.43516 10.23423 0.003567 0.003567 -0.001671 -In 1.43516 10.23423 1.43516 0.003567 -0.001671 0.003567 -In 10.23423 1.43516 1.43516 -0.001671 0.003567 0.003567 -In 1.44641 7.3143 4.40358 0.000276 0.005763 0.001239 -In 1.44641 4.40358 7.3143 0.000276 0.001239 0.005763 -In 7.3143 1.44641 4.40358 0.005763 0.000276 0.001239 -In 4.40358 1.44641 7.3143 0.001239 0.000276 0.005763 -In 7.3143 4.40358 1.44641 0.005763 0.001239 0.000276 -In 4.40358 7.3143 1.44641 0.001239 0.005763 0.000276 -In 10.23864 4.40379 4.40379 -0.006166 0.002174 0.002174 -In 4.40379 10.23864 4.40379 0.002174 -0.006166 0.002174 -In 4.40379 4.40379 10.23864 0.002174 0.002174 -0.006166 -In 1.45852 1.45852 4.38622 0.006584 0.006584 -0.008258 -In 1.45852 4.38622 1.45852 0.006584 -0.008258 0.006584 -In 4.38622 1.45852 1.45852 -0.008258 0.006584 0.006584 -In 4.39043 4.39043 4.39043 -0.007773 -0.007773 -0.007773 -P 11.65181 11.65181 8.78426 -8.6e-5 -8.6e-5 -0.004694 -P 11.65181 8.78426 11.65181 -8.6e-5 -0.004694 -8.6e-5 -P 8.78426 11.65181 11.65181 -0.004694 -8.6e-5 -8.6e-5 -P 11.66831 8.77412 5.8878 -0.003556 0.00419 -0.000968 -P 11.66831 5.8878 8.77412 -0.003556 -0.000968 0.00419 -P 8.77412 11.66831 5.8878 0.00419 -0.003556 -0.000968 -P 8.77412 5.8878 11.66831 0.00419 -0.000968 -0.003556 -P 5.8878 11.66831 8.77412 -0.000968 -0.003556 0.00419 -P 5.8878 8.77412 11.66831 -0.000968 0.00419 -0.003556 -P 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7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 -In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 -In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 -In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 -In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 -In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 -In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 -In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 -In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 -In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 -In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 -In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 -In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 -In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 -In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 -In 4.41386 7.3147 1.4471 -0.210644 -0.005578 -0.07013 -In 10.24657 4.41386 4.40666 -0.066758 -0.322862 0.089585 -In 4.41386 10.24657 4.40666 -0.322862 -0.066758 0.089585 -In 4.4758 4.4758 10.23703 -0.369511 -0.369511 -0.149971 -In 1.46517 1.46517 4.39539 0.050681 0.050681 0.00977 -In 1.46517 4.38859 1.45836 -0.004473 -0.118334 -0.091941 -In 4.38859 1.46517 1.45836 -0.118334 -0.004473 -0.091941 -In 4.38859 4.38859 4.39539 -0.071789 -0.071789 0.089467 -P 11.55235 11.55235 8.84447 0.001419 0.001419 0.006126 -P 11.67319 8.76069 11.70486 -0.012222 -0.019486 0.0171 -P 8.76069 11.67319 11.70486 -0.019486 -0.012222 0.0171 -P 11.67319 8.80058 5.85642 -0.006938 -0.004173 -0.014112 -P 11.55235 6.00892 8.71681 0.015847 -0.046636 0.006067 -P 8.80058 11.67319 5.85642 -0.004173 -0.006938 -0.014112 -P 8.80058 5.88809 11.70486 -0.005001 -0.024593 0.013982 -P 6.00892 11.55235 8.71681 -0.046636 0.015847 0.006067 -P 5.88809 8.80058 11.70486 -0.024593 -0.005001 0.013982 -P 8.76069 5.88809 5.85642 -0.007094 -0.020676 -0.009236 -P 5.88809 8.76069 5.85642 -0.020676 -0.007094 -0.009236 -P 6.00892 6.00892 8.84447 -0.061075 -0.061075 -0.005298 -P 2.90522 8.78064 8.78064 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7.29493 7.29493 4.35717 -0.001181 -0.001181 0.004659 -In 7.31203 4.42153 7.34827 0.004532 -0.00371 -0.008739 -In 4.42153 7.31203 7.34827 -0.00371 0.004532 -0.008739 -In 1.4177 1.4177 10.22377 0.010555 0.010555 0.00649 -In 1.46719 10.24712 1.43666 -0.004192 -0.002596 0.004159 -In 10.24712 1.46719 1.43666 -0.002596 -0.004192 0.004159 -In 1.46822 7.30751 4.42009 -0.004659 0.006044 -0.00763 -In 1.41949 4.42927 7.33969 0.004535 -0.009667 -0.010901 -In 7.30751 1.46822 4.42009 0.006044 -0.004659 -0.00763 -In 4.42927 1.41949 7.33969 -0.009667 0.004535 -0.010901 -In 7.30727 4.38298 1.43478 0.012589 -0.000252 0.005675 -In 4.38298 7.30727 1.43478 -0.000252 0.012589 0.005675 -In 10.24791 4.38221 4.41871 -0.003466 0.002537 -0.001604 -In 4.38221 10.24791 4.41871 0.002537 -0.003466 -0.001604 -In 4.42797 4.42797 10.22184 -0.003957 -0.003957 0.008796 -In 1.46994 1.46994 4.40594 -0.010284 -0.010284 -0.009163 -In 1.46943 4.3813 1.44712 -0.010908 0.004893 0.013519 -In 4.3813 1.46943 1.44712 0.004893 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0.003717 -0.004394 0.000579 -P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 -P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 -P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 -P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 -P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 -P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 -P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 -P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 -P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 -P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 -P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 -P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 -P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 -P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 -P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 -P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 -P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 -P 2.9107 5.85362 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7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 -In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 -In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 -In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 -In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 -In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 -In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 -In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 -In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 -In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 -In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 -In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 -In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 -In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 -In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 -In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 -In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 -In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 -In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 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5.85441 5.88616 -0.006018 0.002265 -0.004335 -P 5.85441 2.93912 5.88616 0.002265 -0.006018 -0.004335 -P 5.83076 5.83076 2.90032 0.00661 0.00661 -0.002646 -P 2.92348 2.92348 8.78176 -0.002272 -0.002272 -0.005143 -P 2.92513 8.77742 2.92746 -0.00364 0.002423 0.003977 -P 8.77742 2.92513 2.92746 0.002423 -0.00364 0.003977 -P 2.92571 2.92571 2.92662 -0.004632 -0.004632 0.007807 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90277884 stress="-17.94572 -0.01807 -0.01912 -0.01807 -17.94572 -0.01912 -0.01912 -0.01912 -14.06441" pbc="T T T" -In 10.0201 10.0201 10.23294 -0.002482 -0.002482 -0.011143 -In 10.02285 7.53374 7.32851 0.00192 -0.002979 0.019298 -In 7.53374 10.02285 7.32851 -0.002979 0.00192 0.019298 -In 7.53611 7.53611 10.23316 -0.007084 -0.007084 -0.01067 -In 1.42734 10.2443 7.34618 0.011251 -0.008752 -0.007314 -In 1.42834 7.31371 10.21727 0.010554 -0.00342 -0.002479 -In 10.2443 1.42734 7.34618 -0.008752 0.011251 -0.007314 -In 10.26302 7.29458 1.49825 -0.011107 0.003105 -0.000444 -In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 -In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 -In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 -In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 -In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 -In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 -In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 -In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 -In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 -In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 -In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 -In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 -In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 -In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 -In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 -In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 -In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 -In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 -P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 -P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 -P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 -P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 -P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 -P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 -P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 -P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 -P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 -P 8.75759 5.87254 5.85463 -0.005647 -0.001958 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10.26225 4.35733 -0.00399 -0.00399 0.003377 -In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 -In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 -In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 -In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 -In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 -In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 -In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 -In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 -In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 -In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 -In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 -In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 -In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 -In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 -In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 -In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 -In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 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8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 -P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 -P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 -P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 -P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 -P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 -P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 -P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 -P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 -P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 -P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 -P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 -P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 -P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 -P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 -P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 -P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" -In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 -In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 -In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 -In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 -In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 -In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 -In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 -In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 -In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 -In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 -In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 -In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 -In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 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8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 -P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 -P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 -P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 -P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 -P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 -P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 -P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 -P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 -P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 -P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 -P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 -P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 -P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 -P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 -P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 -P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 -P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 -P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 -P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 -P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 -P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 -P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 -P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 -P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 -P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 -P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 -P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 -P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 -P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" -In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 -In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 -In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 -In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 -In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 -In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 -In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 -In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 -In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 -In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 -In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 -In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 -In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 -In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 -In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 -In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 -In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 -In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 -In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 -In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 -In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 -In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 -In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 -In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 -In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 -In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 -In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 -In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 -In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 -In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 -In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 -In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 -P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 -P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 -P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 -P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 -P 11.59784 5.95892 8.7204 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1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 -In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 -In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 -In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 -In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 -In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 -In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 -In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 -In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 -In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 -In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 -In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 -In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 -In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 -In 4.42052 1.42767 7.32939 0.013035 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10.24422 4.41845 0.004837 -0.006106 -0.000785 -In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 -P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 -P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 -P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 -P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 -P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 -P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 -P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 -P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 -P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 -P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 -P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 -P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 -P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 -P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 -P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 -P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 -P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" -In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 -In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 -In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 -In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 -In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 -In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 -In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 -In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 -In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 -In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 -In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 -In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 -In 4.41529 10.24597 10.22044 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1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 -P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 -P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 -P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 -P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 -P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 -P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 -P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 -P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 -P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 -P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 -P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 -P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 -P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 -P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 -P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 -P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 -P 11.70181 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0.008662 -In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 -In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 -In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 -In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 -In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 -In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 -In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 -In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 -In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 -In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 -In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 -In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 -In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 -In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 -In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 -In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 -In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 -In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 -In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 -In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 -In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 -In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 -In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 -In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 -In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 -In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 -In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 -In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 -In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 -P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 -P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 -P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 -P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 -P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 -P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 -P 8.7981 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7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 -In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 -In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 -In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 -In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 -In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 -In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 -P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 -P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 -P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 -P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 -P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 -P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 -P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 -P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 -P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 -P 8.75825 5.87487 5.86643 0.004487 0.002813 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0.008442 0.008442 0.003027 -In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 -In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 -In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 -In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 -In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 -In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 -In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 -In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 -In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 -In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 -In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 -In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 -In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 -In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 -In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 -In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 -In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 -In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 -In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 -In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 -In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 -P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 -P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 -P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 -P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 -P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 -P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 -P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 -P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 -P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 -P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 -P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 -P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 -P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 -P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 -P 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" -In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 -In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 -In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 -In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 -In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 -In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 -In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 -In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 -In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 -In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 -In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 -In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 -In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 -In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 -In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 -In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 -In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 -In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 -In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 -In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 -In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 -In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 -In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 -In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 -In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 -In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 -In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 -In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 -In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 -In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 -In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 -In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 -P 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1.43571 0.002251 0.001338 0.003518 -In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 -In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 -In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 -In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 -In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 -In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 -In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 -In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 -In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 -In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 -In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 -In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 -In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 -P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 -P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 -P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 -P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 -P 11.61866 5.93773 8.73177 0.008903 -0.008704 0.01319 -P 8.79394 11.67819 5.87463 0.002598 -0.002639 -0.008384 -P 8.79377 5.87822 -0.01895 0.000368 0.002507 0.005253 -P 5.93773 11.61866 8.73177 -0.008704 0.008903 0.01319 -P 5.87822 8.79377 -0.01895 0.002507 0.000368 0.005253 -P 8.76121 5.87765 5.8741 0.004921 0.001093 -0.004981 -P 5.87765 8.76121 5.8741 0.001093 0.004921 -0.004981 -P 5.93766 5.93766 8.83055 -0.001249 -0.001249 -0.011693 -P 2.92494 8.77703 8.78178 -0.005222 0.003972 0.000536 -P 8.77703 2.92494 8.78178 0.003972 -0.005222 0.000536 -P 8.77639 8.77639 2.9272 0.008657 0.008657 0.000836 -P 2.93613 11.70307 11.69077 -0.005874 -0.006573 -0.001575 -P 11.70307 2.93613 11.69077 -0.006573 -0.005874 -0.001575 -P 0.00432 0.00432 2.90352 0.000509 0.000509 0.007087 -P 2.91412 11.70243 5.87217 0.001675 -0.003806 0.001434 -P 11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 -P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 -P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 -P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 -P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 -P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 -P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 -P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 -P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 -P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 -P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 -P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" -In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 -In 10.05701 7.49928 7.37711 -0.003388 -0.004458 0.008879 -In 7.49928 10.05701 7.37711 -0.004458 -0.003388 0.008879 -In 7.50112 7.50112 10.18362 -0.002954 -0.002954 -0.005811 -In 1.44187 10.24702 7.34004 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4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 -In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 -In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 -In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 -In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 -In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 -In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 -In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 -In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 -In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 -P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 -P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 -P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 -P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 -P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 -P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 -P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 -P 5.93476 11.62179 8.73469 -0.014327 0.01369 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0.027739 -P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 -P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 -P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 -P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 -P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 -P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 -P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 -P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 -P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" -In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 -In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 -In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 -In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 -In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 -In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 -In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 -In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 -In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 -P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 -P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 -P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 -P 5.87723 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5.83724 2.90948 -0.027733 -0.027733 -0.029713 -P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 -P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 -P 8.78152 2.92594 2.92475 -0.043512 -0.006042 -0.005056 -P 2.92605 2.92605 2.92754 0.017355 0.017355 -0.024689 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89025173 stress="-19.18089 0.06042 -0.01857 0.06042 -19.18089 -0.01857 -0.01857 -0.01857 -14.59611" pbc="T T T" -In 9.98538 9.98538 10.23513 0.058272 0.058272 -0.003421 -In 9.98735 7.56875 7.32907 0.068687 -0.062868 0.002521 -In 7.56875 9.98735 7.32907 -0.062868 0.068687 0.002521 -In 7.56989 7.56989 10.23407 -0.067972 -0.067972 0.00124 -In 1.42905 10.24372 7.34474 -0.013385 0.010048 0.003897 -In 1.42815 7.31508 10.21663 -0.008266 -0.010202 -0.003543 -In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 -In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 -In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 -In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 -In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 -In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 -In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 -In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 -In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 -In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 -In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 -In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 -In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 -In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 -In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 -In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 -In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 -In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 -In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 -In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 -In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 -In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 -In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 -In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 -In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 -In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 -P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 -P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 -P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 -P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 -P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 -P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 -P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 -P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 -P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 -P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 -P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 -P 5.98092 5.98092 8.84422 -0.009605 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0.008475 -P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" -In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 -In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 -In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 -In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 -In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 -In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 -In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 -In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 -In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 -In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 -In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 -In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 -In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 -In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 -In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 -In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 -In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 -In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 -In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 -In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 -In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 -In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 -In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 -In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 -In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 -In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 -In 1.46838 4.38336 1.44426 0.008735 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7.32945 -0.012786 0.021943 -0.008804 -In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 -In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 -In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 -In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 -In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 -In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 -In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 -In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 -In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 -In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 -In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 -In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 -In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 -In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 -In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 -In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 -In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 -In 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1.41809 7.3374 -0.013652 0.051584 0.022481 -In 10.26863 7.29264 1.49974 -0.052365 0.066831 -0.006787 -In 7.31367 1.41809 10.22387 0.037864 0.05522 -0.025314 -In 7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 -In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 -In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 -In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 -In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 -In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 -In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 -In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 -In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 -In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 -In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 -In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 -In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 -In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 -In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 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0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" -In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 -In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 -In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 -In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 -In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 -In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 -In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 -In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 -In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 -In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 -In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 -In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 -In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 -In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 -In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 -In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 -In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 -In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 -In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 -In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 -In 1.41991 4.42908 7.33818 0.004326 -0.014289 -0.004132 -In 7.30806 1.46851 4.42029 0.003507 -0.008543 -0.011142 -In 4.42908 1.41991 7.33818 -0.014289 0.004326 -0.004132 -In 7.30828 4.38253 1.43558 0.00271 -0.001212 -0.002368 -In 4.38253 7.30828 1.43558 -0.001212 0.00271 -0.002368 -In 10.24697 4.38246 4.4184 0.005673 -0.004384 0.002729 -In 4.38246 10.24697 4.4184 -0.004384 0.005673 0.002729 -In 4.42733 4.42733 10.22333 3.0e-6 3.0e-6 0.005904 -In 1.46964 1.46964 4.40568 -0.009351 -0.009351 -0.018293 -In 1.46963 4.38067 1.44804 -0.017754 0.012622 0.013248 -In 4.38067 1.46963 1.44804 0.012622 -0.017754 0.013248 -In 4.38202 4.38202 4.40612 0.006018 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10.01649 10.23363 0.001864 0.001864 -0.007642 -In 10.02013 7.53654 7.32839 0.000332 -0.00379 0.013031 -In 7.53654 10.02013 7.32839 -0.00379 0.000332 0.013031 -In 7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 -In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 -In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 -In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 -In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 -In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 -In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 -In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 -In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 -In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 -In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 -In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 -In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 -In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 -In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 -In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 -In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 -In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 -In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 -P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 -P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 -P 8.75719 5.87209 5.85525 -0.003313 0.002321 0.001889 -P 5.87209 8.75719 5.85525 0.002321 -0.003313 0.001889 -P 5.96679 5.96679 8.84527 -0.011702 -0.011702 -0.002478 -P 2.92425 8.77866 8.78088 9.0e-6 0.000245 0.000646 -P 8.77866 2.92425 8.78088 0.000245 9.0e-6 0.000646 -P 8.7789 8.7789 2.92804 -0.001685 -0.001685 -0.002009 -P 2.93801 11.70194 11.67755 -0.004553 -0.004213 0.003727 -P 11.70194 2.93801 11.67755 -0.004213 -0.004553 0.003727 -P 0.01862 0.01862 2.90091 -0.002228 -0.002228 -0.006022 -P 2.91005 11.70123 5.88525 0.005266 -0.000725 -0.005569 -P 11.70123 2.91005 5.88525 -0.000725 0.005266 -0.005569 -P 2.91064 5.85449 11.67652 0.003358 0.005998 0.004885 -P 0.01912 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4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 -In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 -In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 -In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 -In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 -P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 -P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 -P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 -P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 -P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 -P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 -P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 -P 5.96346 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4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 -In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 -In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 -In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 -In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 -In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 -In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 -In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 -In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 -In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 -In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 -In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 -In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 -In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 -In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 -In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 -In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 -In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 -P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 -P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 -P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 -P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 -P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 -P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 -P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 -P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 -P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 -P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 -P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 -P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 -P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 -P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 -P 2.93733 11.70122 11.68028 0.005408 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stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" -In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 -In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 -In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 -In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 -In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 -In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 -In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 -In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 -In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 -In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 -In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 -In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 -In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 -In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 -In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 -In 4.41761 7.3133 7.34463 0.001302 -0.009156 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10.03176 7.34096 -0.014382 -0.000744 0.005099 -In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 -In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 -In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 -In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 -In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 -In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 -In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 -In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 -In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 -In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 -In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 -In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 -In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 -In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 -In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 -In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 -In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 -In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 -In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 -In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 -In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 -In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 -In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 -In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 -In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 -In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 -P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 -P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 -P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 -P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 -P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 -P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 -P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 -P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 -P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 -P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 -P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 -P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 -P 2.92457 8.77716 8.78179 -0.004038 0.0134 -6.7e-5 -P 8.77716 2.92457 8.78179 0.0134 -0.004038 -6.7e-5 -P 8.77767 8.77767 2.9266 0.009059 0.009059 0.003822 -P 2.93747 11.70213 11.68325 0.0004 -0.00702 -0.000893 -P 11.70213 2.93747 11.68325 -0.00702 0.0004 -0.000893 -P 0.01318 0.01318 2.89941 -0.000896 -0.000896 0.00235 -P 2.91126 11.7023 5.8797 -0.001493 -0.007426 -0.003158 -P 11.7023 2.91126 5.8797 -0.007426 -0.001493 -0.003158 -P 2.91086 5.85526 11.68326 0.004999 -0.002002 0.002234 -P 0.01234 5.83675 2.95614 0.009368 -0.011138 -0.006375 -P 5.85526 2.91086 11.68326 -0.002002 0.004999 0.002234 -P 5.83675 0.01234 2.95614 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-0.000451 -In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 -In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 -In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 -In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 -In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 -In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 -In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 -In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 -In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 -In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 -In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 -In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 -In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 -In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 -In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 -In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 -In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 -In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 -In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 -In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 -In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 -In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 -P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 -P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 -P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 -P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 -P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 -P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 -P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 -P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 -P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 -P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 -P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 -P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 -P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 -P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 -P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 -P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 -P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" -In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 -In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 -In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 -In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 -In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 -In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 -In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 -In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 -In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 -In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 -In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 -In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 -In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 -In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 -In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 -In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 -In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 -In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 -In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 -In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 -In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 -In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 -In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 -In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 -In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 -In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 -In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 -In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 -In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 -In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 -In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 -P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 -P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 -P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 -P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 -P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 -P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 -P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 -P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 -P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 -P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 -P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 -P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 -P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 -P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 -P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 -P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 -P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 -P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 -P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 -P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 -P 2.91223 5.85473 11.68633 0.000901 -0.002252 0.001602 -P 0.00985 5.83886 2.95494 0.000486 -0.000964 -0.003265 -P 5.85473 2.91223 11.68633 -0.002252 0.000901 0.001602 -P 5.83886 0.00985 2.95494 -0.000964 0.000486 -0.003265 -P 2.93681 5.85413 5.87663 -0.001827 0.002993 -0.002773 -P 5.85413 2.93681 5.87663 0.002993 -0.001827 -0.002773 -P 5.83814 5.83814 2.90044 0.000192 0.000192 0.001532 -P 2.92535 2.92535 8.78164 0.000655 0.000655 -0.000459 -P 2.92428 8.77858 2.92685 -0.000647 0.002654 0.004868 -P 8.77858 2.92428 2.92685 0.002654 -0.000647 0.004868 -P 2.92382 2.92382 2.92844 0.002921 0.002921 -0.00411 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.83292027 stress="-19.91735 0.02933 -0.29275 0.02933 -19.91735 -0.29275 -0.29275 -0.29275 -14.70088" pbc="T T T" -In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 -In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 -In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 -In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 -In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 -In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 -In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 -In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 -In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 -In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 -In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 -In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 -In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 -In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 -In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 -In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 -In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 -In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 -In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 -In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 -In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 -In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 -In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 -In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 -In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 -In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 -In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 -In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 -In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 -In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 -In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 -In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 -P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 -P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 -P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 -P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 -P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 -P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 -P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 -P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 -P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 -P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 -P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 -P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 -P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 -P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 -P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 -P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 -P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 -P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 -P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 -P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 -P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 -P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 -P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 -P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 -P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 -P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 -P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 -P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 -P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 -P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 -P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" -In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 -In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 -In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 -In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 -In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 -In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 -In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 -In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 -In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 -In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 -In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 -In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 -In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 -In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 -In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 -In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 -In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 -In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 -In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 -In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 -In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 -In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 -In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 -In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 -In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 -In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 -In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 -In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 -In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 -In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 -In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 -In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 -P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 -P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 -P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 -P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 -P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 -P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 -P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 -P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 -P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 -P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 -P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 -P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 -P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 -P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 -P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 -P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 -P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 -P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 -P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 -P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 -P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 -P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 -P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 -P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 -P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 -P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 -P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 -P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 -P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 -P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 -P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" -In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 -In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 -In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 -In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 -In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 -In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 -In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 -In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 -In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 -In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 -In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 -In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 -In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 -In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 -In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 -In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 -In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 -In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 -In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 -In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 -In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 -In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 -In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 -In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 -In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 -In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 -In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 -In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 -In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 -In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 -In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 -P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 -P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 -P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 -P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 -P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 -P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 -P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 -P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 -P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 -P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 -P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 -P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 -P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 -P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 -P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 -P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 -P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 -P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 -P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 -P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 -P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 -P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 -P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 -P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 -P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 -P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 -P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 -P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 -P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 -P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 -P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" -In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 -In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 -In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 -In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 -In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 -In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 -In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 -In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 -In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 -In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 -In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 -In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 -In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 -In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 -In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 -In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 -In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 -In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 -In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 -In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 -In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 -In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 -In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 -In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 -In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 -In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 -In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 -In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 -In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 -In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 -In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 -In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 -P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 -P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 -P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 -P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 -P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 -P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 -P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 -P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 -P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 -P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 -P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 -P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 -P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 -P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 -P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 -P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 -P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 -P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 -P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 -P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 -P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 -P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 -P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 -P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 -P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 -P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 -P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 -P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 -P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 -P 8.77896 2.92446 2.92689 -0.000831 -0.002669 0.001606 -P 2.92394 2.92394 2.92871 -0.000439 -0.000439 -0.006893 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" -In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 -In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 -In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 -In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 -In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 -In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 -In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 -In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 -In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 -In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 -In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 -In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 -In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 -In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 -In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 -In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 -In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 -In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 -In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 -In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 -In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 -In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 -In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 -In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 -In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 -In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 -In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 -In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 -In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 -In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 -In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 -In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 -P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 -P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 -P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 -P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 -P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 -P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 -P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 -P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 -P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 -P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 -P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 -P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 -P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 -P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 -P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 -P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 -P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 -P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 -P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 -P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 -P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 -P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 -P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 -P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 -P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 -P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 -P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 -P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 -P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 -P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 -P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" -In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 -In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 -In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 -In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 -In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 -In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 -In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 -In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 -In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 -In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 -In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 -In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 -In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 -In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 -In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 -In 4.40855 7.30823 7.33981 0.002556 0.0019 -0.005244 -In 1.43374 1.43374 10.23833 0.002526 0.002526 -0.003906 -In 1.45759 10.24064 1.43571 0.001338 0.002251 0.003518 -In 10.24064 1.45759 1.43571 0.002251 0.001338 0.003518 -In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 -In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 -In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 -In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 -In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 -In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 -In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 -In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 -In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 -In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 -In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 -In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 -In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 -P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 -P 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11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 -P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 -P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 -P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 -P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 -P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 -P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 -P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 -P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 -P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 -P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 -P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" -In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 -In 10.05701 7.49928 7.37711 -0.003388 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7.31784 4.4169 -0.000967 -0.002547 -0.004163 -In 1.43515 4.41503 7.32346 -0.004562 0.002631 0.006062 -In 7.31784 1.45639 4.4169 -0.002547 -0.000967 -0.004163 -In 4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 -In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 -In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 -In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 -In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 -In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 -In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 -In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 -In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 -In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 -P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 -P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 -P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 -P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 -P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 -P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 -P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 -P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 -P 5.87907 8.79227 -0.02174 0.002463 0.001423 0.011948 -P 8.76274 5.87868 5.87614 0.002656 0.000996 -0.002669 -P 5.87868 8.76274 5.87614 0.000996 0.002656 -0.002669 -P 5.93503 5.93503 8.82736 -0.013786 -0.013786 -0.006572 -P 2.92408 8.77705 8.78135 0.003724 0.004382 0.005132 -P 8.77705 2.92408 8.78135 0.004382 0.003724 0.005132 -P 8.77642 8.77642 2.92779 0.007116 0.007116 -0.003617 -P 2.93455 11.70323 11.69203 0.002855 -0.009555 -0.003411 -P 11.70323 2.93455 11.69203 -0.009555 0.002855 -0.003411 -P 0.0035 0.0035 2.90478 -0.004341 -0.004341 0.006658 -P 2.91477 11.70196 5.87103 -0.00011 -0.001179 0.001289 -P 11.70196 2.91477 5.87103 -0.001179 -0.00011 0.001289 -P 2.91458 5.85433 11.69358 0.006948 0.004571 -0.000693 -P 0.00423 5.84512 2.9505 -0.001836 -0.004627 -0.009129 -P 5.85433 2.91458 11.69358 0.004571 0.006948 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10.22579 -0.00821 0.002751 0.004737 -In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 -In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 -In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 -In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 -In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 -In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 -In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 -In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 -In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 -In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 -In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 -In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 -In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 -In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 -In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 -In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 -In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 -In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 -In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 -In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 -In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 -In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 -In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 -In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 -In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 -In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 -P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 -P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 -P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 -P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 -P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 -P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 -P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 -P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 -P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 -P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 -P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 -P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 -P 2.92368 8.77742 8.78141 0.006414 0.001663 0.002128 -P 8.77742 2.92368 8.78141 0.001663 0.006414 0.002128 -P 8.77701 8.77701 2.92799 0.002346 0.002346 -0.00358 -P 2.93349 11.70259 11.69279 0.003274 -0.004355 -0.001757 -P 11.70259 2.93349 11.69279 -0.004355 0.003274 -0.001757 -P 0.00249 0.00249 2.90634 -0.001347 -0.001347 0.005072 -P 2.91529 11.70149 5.87021 0.001871 0.001084 0.000846 -P 11.70149 2.91529 5.87021 0.001084 0.001871 0.000846 -P 2.91528 5.85509 11.69446 0.004792 -0.000564 -0.001414 -P 0.00364 5.84574 2.94881 -0.006041 -0.00067 -0.007713 -P 5.85509 2.91528 11.69446 -0.000564 0.004792 -0.001414 -P 5.84574 0.00364 2.94881 -0.00067 -0.006041 -0.007713 -P 2.93269 5.85568 5.86857 0.003405 -0.007163 0.00106 -P 5.85568 2.93269 5.86857 -0.007163 0.003405 0.00106 -P 5.84562 5.84562 2.90727 -0.00585 -0.00585 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10.24253 0.004774 0.004774 -0.010947 -In 1.45849 1.45849 4.39267 0.006789 0.006789 -0.00096 -In 1.45906 4.38905 1.4638 0.015523 -0.011759 -0.004821 -In 4.38905 1.45906 1.4638 -0.011759 0.015523 -0.004821 -In 4.38853 4.38853 4.39213 -0.007644 -0.007644 -0.003201 -P 11.63251 11.63251 8.81966 -0.008339 -0.008339 0.003255 -P 11.67557 8.76717 -0.02553 -0.016345 0.005541 0.00495 -P 8.76717 11.67557 -0.02553 0.005541 -0.016345 0.00495 -P 11.67529 8.79034 5.88009 -0.006865 -0.008732 -0.00358 -P 11.63123 5.92554 8.74359 -0.005532 -0.001714 -0.002842 -P 8.79034 11.67529 5.88009 -0.008732 -0.006865 -0.00358 -P 8.78942 5.88136 -0.02514 -0.004021 0.004897 0.002357 -P 5.92554 11.63123 8.74359 -0.001714 -0.005532 -0.002842 -P 5.88136 8.78942 -0.02514 0.004897 -0.004021 0.002357 -P 8.76653 5.88106 5.8799 0.007358 0.003339 -0.003187 -P 5.88106 8.76653 5.8799 0.003339 0.007358 -0.003187 -P 5.92665 5.92665 8.81929 -0.010021 -0.010021 0.002953 -P 2.92303 8.778 8.7815 0.010697 -0.002673 -0.002669 -P 8.778 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0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" -In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 -In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 -In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 -In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 -In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 -In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 -In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 -In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 -In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 -In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 -In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 -In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 -In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 -In 7.30848 7.30848 4.38653 0.001306 0.001306 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" -In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 -In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 -In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 -In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 -In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 -In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 -In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 -In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 -In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 -In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 -In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 -In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 -In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 -In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 -In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 -In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 -In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 -In 1.44958 10.2431 1.44397 0.044101 0.00472 -0.015514 -In 10.2431 1.44958 1.44397 0.00472 0.044101 -0.015514 -In 1.45618 7.3225 4.41066 0.02776 -0.059937 0.019773 -In 1.40073 4.44338 7.33929 0.052622 -0.019351 0.008593 -In 7.3225 1.45618 4.41066 -0.059937 0.02776 0.019773 -In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 -In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 -In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 -In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 -In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 -In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 -In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 -In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 -In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 -In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 -P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 -P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 -P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 -P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 -P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 -P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 -P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 -P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 -P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 -P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 -P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 -P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 -P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 -P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 -P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 -P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 -P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 -P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 -P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 -P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 -P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 -P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 -P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 -P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 -P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 -P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 -P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 -P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 -P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 -P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 -P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" -In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 -In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 -In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 -In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 -In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 -In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 -In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 -In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 -In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 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7.31508 10.21663 -0.008266 -0.010202 -0.003543 -In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 -In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 -In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 -In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 -In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 -In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 -In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 -In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 -In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 -In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 -In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 -In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 -In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 -In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 -In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 -In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 -In 4.43332 1.41511 7.34377 0.007489 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0.014282 -In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 -In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 -In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 -In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 -In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 -In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 -In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 -In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 -In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 -In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 -In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 -In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 -In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 -In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 -In 4.38531 10.24877 4.41804 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0.001548 -In 7.29497 7.29497 4.35964 0.004796 0.004796 -0.013271 -In 7.3116 4.42145 7.34835 0.006174 0.000857 -0.00479 -In 4.42145 7.3116 7.34835 0.000857 0.006174 -0.00479 -In 1.41718 1.41718 10.22051 -0.006918 -0.006918 0.024059 -In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 -In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 -In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 -In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 -In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 -In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 -In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 -In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 -In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 -In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 -In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 -In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 -In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 -In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 -In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 -P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 -P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 -P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 -P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 -P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 -P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 -P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 -P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 -P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 -P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 -P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 -P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 -P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 -P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 -P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 -P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 -P 11.70076 2.93583 11.67406 0.004956 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0.07747 0.07747 0.07747 -14.38187" pbc="T T T" -In 10.00318 10.00318 10.23556 0.027554 0.027554 -0.006077 -In 10.00813 7.54711 7.32945 0.021943 -0.012786 -0.008804 -In 7.54711 10.00813 7.32945 -0.012786 0.021943 -0.008804 -In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 -In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 -In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 -In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 -In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 -In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 -In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 -In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 -In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 -In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 -In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 -In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 -In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 -In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 -In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 -In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 -In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 -In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 -In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 -In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 -In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 -In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 -In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 -In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 -In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 -In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 -In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 -In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 -In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 -P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 -P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 -P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 -P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 -P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 -P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 -P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 -P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 -P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 -P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 -P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 -P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 -P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 -P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 -P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 -P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 -P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 -P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 -P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 -P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 -P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 -P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 -P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 -P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 -P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 -P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 -P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 -P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 -P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 -P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 -P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz deleted file mode 100644 index 38e29f6369..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz +++ /dev/null @@ -1,4160 +0,0 @@ -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" -In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 -In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 -In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 -In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 -In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 -In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 -In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 -In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 -In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 -In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 -In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 -In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 -In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 -In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 -In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 -In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 -In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 -In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 -In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 -In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 -In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 -In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 -In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 -In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 -In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 -In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 -In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 -In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 -In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 -In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 -In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 -P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 -P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 -P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 -P 11.61618 8.7907 5.97598 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-0.044756 0.021256 0.307994 -P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 -P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 -P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 -P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 -P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 -P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 -P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 -P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 -P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" -In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 -In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 -In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 -In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 -In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 -In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 -In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 -In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 -In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 -In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 -In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 -In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 -In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 -In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 -In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 -In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 -In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 -In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 -In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 -In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 -In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 -In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 -In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 -In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 -In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 -In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 -In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 -In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 -In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 -In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 -In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 -P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 -P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 -P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 -P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 -P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 -P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 -P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 -P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 -P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 -P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 -P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 -P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 -P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 -P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 -P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 -P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 -P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 -P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 -P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 -P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 -P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 -P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 -P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 -P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 -P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 -P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 -P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 -P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 -P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 -P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 -P 2.92862 2.92862 2.92862 -0.011184 -0.011184 -0.011184 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05373209 stress="-22.07048 3.50826 3.50826 3.50826 -22.07048 3.50826 3.50826 3.50826 -22.07048" pbc="T T T" -In 10.02611 7.41541 7.41541 0.004215 -0.001385 -0.001385 -In 7.41541 10.02611 7.41541 -0.001385 0.004215 -0.001385 -In 7.41541 7.41541 10.02611 -0.001385 -0.001385 0.004215 -In 1.38362 10.29142 7.42513 0.001378 0.003829 -0.010173 -In 1.38362 7.42513 10.29142 0.001378 -0.010173 0.003829 -In 10.29142 1.38362 7.42513 0.003829 0.001378 -0.010173 -In 10.29142 7.42513 1.38362 0.003829 -0.010173 0.001378 -In 7.42513 1.38362 10.29142 -0.010173 0.001378 0.003829 -In 7.42513 10.29142 1.38362 -0.010173 0.003829 0.001378 -In 10.25557 10.25557 4.401 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1.47091 4.42063 -0.007215 -0.007215 0.001843 -In 1.47091 4.42063 1.47091 -0.007215 0.001843 -0.007215 -In 4.42063 1.47091 1.47091 0.001843 -0.007215 -0.007215 -In 4.38641 4.38641 4.38641 0.018554 0.018554 0.018554 -P 11.57622 11.57622 8.99337 -0.000148 -0.000148 -0.001462 -P 11.57622 8.99337 11.57622 -0.000148 -0.001462 -0.000148 -P 8.99337 11.57622 11.57622 -0.001462 -0.000148 -0.000148 -P 11.64016 8.78994 5.94391 0.002387 -0.001575 -0.004619 -P 11.64016 5.94391 8.78994 0.002387 -0.004619 -0.001575 -P 8.78994 11.64016 5.94391 -0.001575 0.002387 -0.004619 -P 8.78994 5.94391 11.64016 -0.001575 -0.004619 0.002387 -P 5.94391 11.64016 8.78994 -0.004619 0.002387 -0.001575 -P 5.94391 8.78994 11.64016 -0.004619 -0.001575 0.002387 -P 8.75003 5.85274 5.85274 -0.011722 -0.00462 -0.00462 -P 5.85274 8.75003 5.85274 -0.00462 -0.011722 -0.00462 -P 5.85274 5.85274 8.75003 -0.00462 -0.00462 -0.011722 -P 2.9214 8.79282 8.79282 0.002394 -0.002634 -0.002634 -P 8.79282 2.9214 8.79282 -0.002634 0.002394 -0.002634 -P 8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 -P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 -P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 -P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 -P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 -P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 -P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 -P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 -P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 -P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 -P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 -P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 -P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 -P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 -P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 -P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 -P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" -In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 -In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 -In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 -In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 -In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 -In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 -In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 -In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 -In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 -In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 -In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 -In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 -In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 -In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 -In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 -In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 -In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 -In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 -In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 -In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 -In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 -In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 -In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 -In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 -In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 -In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 -In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 -In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 -In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 -In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 -In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 -P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 -P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 -P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 -P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 -P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 -P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 -P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 -P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 -P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 -P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 -P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 -P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 -P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 -P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 -P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 -P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 -P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 -P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 -P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 -P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 -P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 -P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 -P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 -P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 -P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 -P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 -P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 -P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 -P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 -P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 -P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" -In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 -In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 -In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 -In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 -In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 -In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 -In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 -In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 -In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 -In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 -In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 -In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 -In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 -In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 -In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 -In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 -In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 -In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 -In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 -In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 -In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 -In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 -In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 -In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 -In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 -In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 -In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 -In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 -In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 -In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 -In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 -P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 -P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 -P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 -P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 -P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 -P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 -P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 -P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 -P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 -P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 -P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 -P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 -P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 -P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 -P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 -P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 -P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 -P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 -P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 -P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 -P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 -P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 -P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 -P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 -P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 -P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 -P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 -P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 -P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 -P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 -P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" -In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 -In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 -In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 -In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 -In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 -In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 -In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 -In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 -In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 -In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 -In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 -In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 -In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 -In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 -In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 -In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 -In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 -In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 -In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 -In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 -In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 -In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 -In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 -In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 -In 10.24805 4.39336 4.39336 0.000615 -0.000945 -0.000945 -In 4.39336 10.24805 4.39336 -0.000945 0.000615 -0.000945 -In 4.39336 4.39336 10.24805 -0.000945 -0.000945 0.000615 -In 1.46935 1.46935 4.41968 -0.001234 -0.001234 -0.006311 -In 1.46935 4.41968 1.46935 -0.001234 -0.006311 -0.001234 -In 4.41968 1.46935 1.46935 -0.006311 -0.001234 -0.001234 -In 4.38935 4.38935 4.38935 -0.001536 -0.001536 -0.001536 -P 11.57746 11.57746 8.99083 0.00064 0.00064 -0.006963 -P 11.57746 8.99083 11.57746 0.00064 -0.006963 0.00064 -P 8.99083 11.57746 11.57746 -0.006963 0.00064 0.00064 -P 11.64086 8.78944 5.9428 0.001833 0.000884 -0.001168 -P 11.64086 5.9428 8.78944 0.001833 -0.001168 0.000884 -P 8.78944 11.64086 5.9428 0.000884 0.001833 -0.001168 -P 8.78944 5.9428 11.64086 0.000884 -0.001168 0.001833 -P 5.9428 11.64086 8.78944 -0.001168 0.001833 0.000884 -P 5.9428 8.78944 11.64086 -0.001168 0.000884 0.001833 -P 8.748 5.85213 5.85213 0.002996 0.000913 0.000913 -P 5.85213 8.748 5.85213 0.000913 0.002996 0.000913 -P 5.85213 5.85213 8.748 0.000913 0.000913 0.002996 -P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 -P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 -P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 -P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 -P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 -P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 -P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 -P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 -P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 -P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 -P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 -P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 -P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 -P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 -P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 -P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 -P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 -P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 -P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" -In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 -In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 -In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 -In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 -In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 -In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 -In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 -In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 -In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 -In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 -In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 -In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 -In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 -In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 -In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 -In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 -In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 -In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 -In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 -In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 -In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 -In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 -In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 -In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 -In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 -In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 -In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 -In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 -In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 -In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 -In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 -P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 -P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 -P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 -P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 -P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 -P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 -P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 -P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 -P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 -P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 -P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 -P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 -P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 -P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 -P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 -P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 -P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 -P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 -P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 -P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 -P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 -P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 -P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 -P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 -P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 -P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 -P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 -P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 -P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 -P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 -P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" -In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 -In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 -In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 -In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 -In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 -In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 -In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 -In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 -In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 -In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 -In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 -In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 -In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 -In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 -In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 -In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 -In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 -In 10.22449 1.41997 1.41997 -0.000791 -0.000369 -0.000369 -In 1.41493 7.3421 4.41984 -0.001264 -0.001508 0.000643 -In 1.41493 4.41984 7.3421 -0.001264 0.000643 -0.001508 -In 7.3421 1.41493 4.41984 -0.001508 -0.001264 0.000643 -In 4.41984 1.41493 7.3421 0.000643 -0.001264 -0.001508 -In 7.3421 4.41984 1.41493 -0.001508 0.000643 -0.001264 -In 4.41984 7.3421 1.41493 0.000643 -0.001508 -0.001264 -In 10.24853 4.39362 4.39362 -0.000387 -0.001217 -0.001217 -In 4.39362 10.24853 4.39362 -0.001217 -0.000387 -0.001217 -In 4.39362 4.39362 10.24853 -0.001217 -0.001217 -0.000387 -In 1.46871 1.46871 4.41834 0.001574 0.001574 -0.004634 -In 1.46871 4.41834 1.46871 0.001574 -0.004634 0.001574 -In 4.41834 1.46871 1.46871 -0.004634 0.001574 0.001574 -In 4.38986 4.38986 4.38986 -0.001699 -0.001699 -0.001699 -P 11.57799 11.57799 8.98882 -0.00034 -0.00034 -0.002713 -P 11.57799 8.98882 11.57799 -0.00034 -0.002713 -0.00034 -P 8.98882 11.57799 11.57799 -0.002713 -0.00034 -0.00034 -P 11.64149 8.78929 5.94246 0.000296 0.003268 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0.002806 -0.001939 -0.001674 -P 5.88987 2.91113 11.68624 -0.001939 -0.001674 0.002806 -P 5.88987 11.68624 2.91113 -0.001939 0.002806 -0.001674 -P 2.89738 5.84858 5.84858 0.00451 -0.001119 -0.001119 -P 5.84858 2.89738 5.84858 -0.001119 0.00451 -0.001119 -P 5.84858 5.84858 2.89738 -0.001119 -0.001119 0.00451 -P 2.92073 2.92073 8.77876 0.000943 0.000943 0.007199 -P 2.92073 8.77876 2.92073 0.000943 0.007199 0.000943 -P 8.77876 2.92073 2.92073 0.007199 0.000943 0.000943 -P 2.92911 2.92911 2.92911 -0.001543 -0.001543 -0.001543 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05380358 stress="-21.83648 3.45579 3.45579 3.45579 -21.83648 3.45579 3.45579 3.45579 -21.83648" pbc="T T T" -In 10.0301 7.41209 7.41209 0.006195 0.003244 0.003244 -In 7.41209 10.0301 7.41209 0.003244 0.006195 0.003244 -In 7.41209 7.41209 10.0301 0.003244 0.003244 0.006195 -In 1.3858 10.29311 7.42117 -0.000792 -0.001561 -0.003375 -In 1.3858 7.42117 10.29311 -0.000792 -0.003375 -0.001561 -In 10.29311 1.3858 7.42117 -0.001561 -0.000792 -0.003375 -In 10.29311 7.42117 1.3858 -0.001561 -0.003375 -0.000792 -In 7.42117 1.3858 10.29311 -0.003375 -0.000792 -0.001561 -In 7.42117 10.29311 1.3858 -0.003375 -0.001561 -0.000792 -In 10.25332 10.25332 4.40147 0.002052 0.002052 -0.000357 -In 10.25332 4.40147 10.25332 0.002052 -0.000357 0.002052 -In 4.40147 10.25332 10.25332 -0.000357 0.002052 0.002052 -In 7.31242 7.31242 4.35496 0.000548 0.000548 0.002578 -In 7.31242 4.35496 7.31242 0.000548 0.002578 0.000548 -In 4.35496 7.31242 7.31242 0.002578 0.000548 0.000548 -In 1.42 1.42 10.22364 -0.000795 -0.000795 0.002472 -In 1.42 10.22364 1.42 -0.000795 0.002472 -0.000795 -In 10.22364 1.42 1.42 0.002472 -0.000795 -0.000795 -In 1.41529 7.34197 4.41992 -0.001743 -0.001181 -8.8e-5 -In 1.41529 4.41992 7.34197 -0.001743 -8.8e-5 -0.001181 -In 7.34197 1.41529 4.41992 -0.001181 -0.001743 -8.8e-5 -In 4.41992 1.41529 7.34197 -8.8e-5 -0.001743 -0.001181 -In 7.34197 4.41992 1.41529 -0.001181 -8.8e-5 -0.001743 -In 4.41992 7.34197 1.41529 -8.8e-5 -0.001181 -0.001743 -In 10.24871 4.39369 4.39369 0.000635 -0.000429 -0.000429 -In 4.39369 10.24871 4.39369 -0.000429 0.000635 -0.000429 -In 4.39369 4.39369 10.24871 -0.000429 -0.000429 0.000635 -In 1.46838 1.46838 4.41752 0.003353 0.003353 -0.002592 -In 1.46838 4.41752 1.46838 0.003353 -0.002592 0.003353 -In 4.41752 1.46838 1.46838 -0.002592 0.003353 0.003353 -In 4.39005 4.39005 4.39005 -0.001085 -0.001085 -0.001085 -P 11.57823 11.57823 8.9877 -0.000636 -0.000636 0.000364 -P 11.57823 8.9877 11.57823 -0.000636 0.000364 -0.000636 -P 8.9877 11.57823 11.57823 0.000364 -0.000636 -0.000636 -P 11.64183 8.78927 5.94226 -0.000535 0.004051 -0.002984 -P 11.64183 5.94226 8.78927 -0.000535 -0.002984 0.004051 -P 8.78927 11.64183 5.94226 0.004051 -0.000535 -0.002984 -P 8.78927 5.94226 11.64183 0.004051 -0.002984 -0.000535 -P 5.94226 11.64183 8.78927 -0.002984 -0.000535 0.004051 -P 5.94226 8.78927 11.64183 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0.001066 -0.003357 -In 10.25331 4.40133 10.25331 0.001066 -0.003357 0.001066 -In 4.40133 10.25331 10.25331 -0.003357 0.001066 0.001066 -In 7.31276 7.31276 4.35524 0.000459 0.000459 0.001146 -In 7.31276 4.35524 7.31276 0.000459 0.001146 0.000459 -In 4.35524 7.31276 7.31276 0.001146 0.000459 0.000459 -In 1.41991 1.41991 10.2233 -0.001754 -0.001754 0.002173 -In 1.41991 10.2233 1.41991 -0.001754 0.002173 -0.001754 -In 10.2233 1.41991 1.41991 0.002173 -0.001754 -0.001754 -In 1.41534 7.34169 4.41998 0.002585 0.000648 -0.001517 -In 1.41534 4.41998 7.34169 0.002585 -0.001517 0.000648 -In 7.34169 1.41534 4.41998 0.000648 0.002585 -0.001517 -In 4.41998 1.41534 7.34169 -0.001517 0.002585 0.000648 -In 7.34169 4.41998 1.41534 0.000648 -0.001517 0.002585 -In 4.41998 7.34169 1.41534 -0.001517 0.000648 0.002585 -In 10.24895 4.39369 4.39369 0.002418 0.001775 0.001775 -In 4.39369 10.24895 4.39369 0.001775 0.002418 0.001775 -In 4.39369 4.39369 10.24895 0.001775 0.001775 0.002418 -In 1.46859 1.46859 4.41647 -0.002032 -0.002032 -0.001325 -In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 -In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 -In 4.39004 4.39004 4.39004 -0.003248 -0.003248 -0.003248 -P 11.57834 11.57834 8.98684 -0.000466 -0.000466 0.000271 -P 11.57834 8.98684 11.57834 -0.000466 0.000271 -0.000466 -P 8.98684 11.57834 11.57834 0.000271 -0.000466 -0.000466 -P 11.64202 8.78984 5.94166 0.000314 -0.001011 -0.001673 -P 11.64202 5.94166 8.78984 0.000314 -0.001673 -0.001011 -P 8.78984 11.64202 5.94166 -0.001011 0.000314 -0.001673 -P 8.78984 5.94166 11.64202 -0.001011 -0.001673 0.000314 -P 5.94166 11.64202 8.78984 -0.001673 0.000314 -0.001011 -P 5.94166 8.78984 11.64202 -0.001673 -0.001011 0.000314 -P 8.74851 5.85234 5.85234 0.004469 0.003107 0.003107 -P 5.85234 8.74851 5.85234 0.003107 0.004469 0.003107 -P 5.85234 5.85234 8.74851 0.003107 0.003107 0.004469 -P 2.91934 8.79223 8.79223 0.001173 -0.001183 -0.001183 -P 8.79223 2.91934 8.79223 -0.001183 0.001173 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05376383 stress="-21.80992 3.44196 3.44196 3.44196 -21.80992 3.44196 3.44196 3.44196 -21.80992" pbc="T T T" -In 10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 -In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 -In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 -In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 -In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 -In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 -In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 -In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 -In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 -In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 -In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 -In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 -In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 -In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 -In 4.35521 7.31272 7.31272 0.001282 0.000435 0.000435 -In 1.41992 1.41992 10.22333 -0.001638 -0.001638 0.002278 -In 1.41992 10.22333 1.41992 -0.001638 0.002278 -0.001638 -In 10.22333 1.41992 1.41992 0.002278 -0.001638 -0.001638 -In 1.41533 7.34172 4.41997 0.002118 0.000504 -0.00139 -In 1.41533 4.41997 7.34172 0.002118 -0.00139 0.000504 -In 7.34172 1.41533 4.41997 0.000504 0.002118 -0.00139 -In 4.41997 1.41533 7.34172 -0.00139 0.002118 0.000504 -In 7.34172 4.41997 1.41533 0.000504 -0.00139 0.002118 -In 4.41997 7.34172 1.41533 -0.00139 0.000504 0.002118 -In 10.24893 4.39369 4.39369 0.002169 0.001552 0.001552 -In 4.39369 10.24893 4.39369 0.001552 0.002169 0.001552 -In 4.39369 4.39369 10.24893 0.001552 0.001552 0.002169 -In 1.46857 1.46857 4.41658 -0.001505 -0.001505 -0.00134 -In 1.46857 4.41658 1.46857 -0.001505 -0.00134 -0.001505 -In 4.41658 1.46857 1.46857 -0.00134 -0.001505 -0.001505 -In 4.39004 4.39004 4.39004 -0.003038 -0.003038 -0.003038 -P 11.57833 11.57833 8.98693 -0.000494 -0.000494 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7.31777 4.3653 -0.036114 -0.036114 -0.019618 -In 7.31777 4.3653 7.31777 -0.036114 -0.019618 -0.036114 -In 4.3653 7.31777 7.31777 -0.019618 -0.036114 -0.036114 -In 1.39394 1.39394 10.21395 0.045598 0.045598 0.000875 -In 1.39394 10.21395 1.39394 0.045598 0.000875 0.045598 -In 10.21395 1.39394 1.39394 0.000875 0.045598 0.045598 -In 1.4016 7.35007 4.43479 0.026845 -0.006676 -0.018492 -In 1.4016 4.43479 7.35007 0.026845 -0.018492 -0.006676 -In 7.35007 1.4016 4.43479 -0.006676 0.026845 -0.018492 -In 4.43479 1.4016 7.35007 -0.018492 0.026845 -0.006676 -In 7.35007 4.43479 1.4016 -0.006676 -0.018492 0.026845 -In 4.43479 7.35007 1.4016 -0.018492 -0.006676 0.026845 -In 10.24811 4.39755 4.39755 -0.006556 -0.009719 -0.009719 -In 4.39755 10.24811 4.39755 -0.009719 -0.006556 -0.009719 -In 4.39755 4.39755 10.24811 -0.009719 -0.009719 -0.006556 -In 1.46309 1.46309 4.41205 0.001792 0.001792 0.049348 -In 1.46309 4.41205 1.46309 0.001792 0.049348 0.001792 -In 4.41205 1.46309 1.46309 0.049348 0.001792 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9.98078 7.45521 7.45521 0.101263 -0.055536 -0.055536 -In 7.45521 9.98078 7.45521 -0.055536 0.101263 -0.055536 -In 7.45521 7.45521 9.98078 -0.055536 -0.055536 0.101263 -In 1.37 10.29836 7.44283 -0.016384 0.015823 -0.035523 -In 1.37 7.44283 10.29836 -0.016384 -0.035523 0.015823 -In 10.29836 1.37 7.44283 0.015823 -0.016384 -0.035523 -In 10.29836 7.44283 1.37 0.015823 -0.035523 -0.016384 -In 7.44283 1.37 10.29836 -0.035523 -0.016384 0.015823 -In 7.44283 10.29836 1.37 -0.035523 0.015823 -0.016384 -In 10.24783 10.24783 4.40645 0.044776 0.044776 -0.020286 -In 10.24783 4.40645 10.24783 0.044776 -0.020286 0.044776 -In 4.40645 10.24783 10.24783 -0.020286 0.044776 0.044776 -In 7.31491 7.31491 4.35984 -0.010074 -0.010074 0.013643 -In 7.31491 4.35984 7.31491 -0.010074 0.013643 -0.010074 -In 4.35984 7.31491 7.31491 0.013643 -0.010074 -0.010074 -In 1.40227 1.40227 10.21114 0.011335 0.011335 0.056518 -In 1.40227 10.21114 1.40227 0.011335 0.056518 0.011335 -In 10.21114 1.40227 1.40227 0.056518 0.011335 0.011335 -In 1.40939 7.35251 4.42579 -0.041898 -0.048764 0.024169 -In 1.40939 4.42579 7.35251 -0.041898 0.024169 -0.048764 -In 7.35251 1.40939 4.42579 -0.048764 -0.041898 0.024169 -In 4.42579 1.40939 7.35251 0.024169 -0.041898 -0.048764 -In 7.35251 4.42579 1.40939 -0.048764 0.024169 -0.041898 -In 4.42579 7.35251 1.40939 0.024169 -0.048764 -0.041898 -In 10.24706 4.3933 4.3933 0.018458 0.001725 0.001725 -In 4.3933 10.24706 4.3933 0.001725 0.018458 0.001725 -In 4.3933 4.3933 10.24706 0.001725 0.001725 0.018458 -In 1.465 1.465 4.42114 -0.011655 -0.011655 -0.025502 -In 1.465 4.42114 1.465 -0.011655 -0.025502 -0.011655 -In 4.42114 1.465 1.465 -0.025502 -0.011655 -0.011655 -In 4.38839 4.38839 4.38839 -0.001516 -0.001516 -0.001516 -P 11.52966 11.52966 9.04292 0.065684 0.065684 -0.093767 -P 11.52966 9.04292 11.52966 0.065684 -0.093767 0.065684 -P 9.04292 11.52966 11.52966 -0.093767 0.065684 0.065684 -P 11.62432 8.79413 5.95929 0.034399 -0.039585 0.013798 -P 11.62432 5.95929 8.79413 0.034399 0.013798 -0.039585 -P 8.79413 11.62432 5.95929 -0.039585 0.034399 0.013798 -P 8.79413 5.95929 11.62432 -0.039585 0.013798 0.034399 -P 5.95929 11.62432 8.79413 0.013798 0.034399 -0.039585 -P 5.95929 8.79413 11.62432 0.013798 -0.039585 0.034399 -P 8.76474 5.86289 5.86289 -0.076633 0.001092 0.001092 -P 5.86289 8.76474 5.86289 0.001092 -0.076633 0.001092 -P 5.86289 5.86289 8.76474 0.001092 0.001092 -0.076633 -P 2.91516 8.79629 8.79629 0.019248 -0.036816 -0.036816 -P 8.79629 2.91516 8.79629 -0.036816 0.019248 -0.036816 -P 8.79629 8.79629 2.91516 -0.036816 -0.036816 0.019248 -P 2.93833 0.00537 0.00537 0.010266 0.028316 0.028316 -P 0.00537 2.93833 0.00537 0.028316 0.010266 0.028316 -P 0.00537 0.00537 2.93833 0.028316 0.028316 0.010266 -P 2.90594 11.68039 5.89758 -0.004669 0.019548 0.022898 -P 11.68039 2.90594 5.89758 0.019548 -0.004669 0.022898 -P 2.90594 5.89758 11.68039 -0.004669 0.022898 0.019548 -P 11.68039 5.89758 2.90594 0.019548 0.022898 -0.004669 -P 5.89758 2.90594 11.68039 0.022898 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1.37201 7.43836 0.001126 -0.005259 -0.01937 -In 10.29825 7.43836 1.37201 0.001126 -0.01937 -0.005259 -In 7.43836 1.37201 10.29825 -0.01937 -0.005259 0.001126 -In 7.43836 10.29825 1.37201 -0.01937 0.001126 -0.005259 -In 10.2505 10.2505 4.40539 0.023458 0.023458 -0.012054 -In 10.2505 4.40539 10.2505 0.023458 -0.012054 0.023458 -In 4.40539 10.2505 10.2505 -0.012054 0.023458 0.023458 -In 7.31309 7.31309 4.35871 0.000249 0.000249 0.009731 -In 7.31309 4.35871 7.31309 0.000249 0.009731 0.000249 -In 4.35871 7.31309 7.31309 0.009731 0.000249 0.000249 -In 1.40627 1.40627 10.21411 0.001629 0.001629 0.049431 -In 1.40627 10.21411 1.40627 0.001629 0.049431 0.001629 -In 10.21411 1.40627 1.40627 0.049431 0.001629 0.001629 -In 1.40938 7.34995 4.42407 -0.024126 -0.030644 0.018109 -In 1.40938 4.42407 7.34995 -0.024126 0.018109 -0.030644 -In 7.34995 1.40938 4.42407 -0.030644 -0.024126 0.018109 -In 4.42407 1.40938 7.34995 0.018109 -0.024126 -0.030644 -In 7.34995 4.42407 1.40938 -0.030644 0.018109 -0.024126 -In 4.42407 7.34995 1.40938 0.018109 -0.030644 -0.024126 -In 10.24798 4.3918 4.3918 0.012242 0.011909 0.011909 -In 4.3918 10.24798 4.3918 0.011909 0.012242 0.011909 -In 4.3918 4.3918 10.24798 0.011909 0.011909 0.012242 -In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 -In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 -In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 -In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 -P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 -P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 -P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 -P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 -P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 -P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 -P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 -P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 -P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 -P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 -P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 -P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 -P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 -P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 -P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 -P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 -P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 -P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 -P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 -P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 -P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 -P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 -P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 -P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 -P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 -P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 -P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 -P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 -P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 -P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 -P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" -In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 -In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 -In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 -In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 -In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 -In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 -In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 -In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 -In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 -In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 -In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 -In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 -In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 -In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 -In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 -In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 -In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 -In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 -In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 -In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 -In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 -In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 -In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 -In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 -In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 -In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 -In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 -In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 -In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 -In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 -In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 -P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 -P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 -P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 -P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 -P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 -P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 -P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 -P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 -P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 -P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 -P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 -P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 -P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 -P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 -P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 -P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 -P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 -P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 -P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 -P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 -P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 -P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 -P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 -P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 -P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 -P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 -P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 -P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 -P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 -P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 -P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" -In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 -In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 -In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 -In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 -In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 -In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 -In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 -In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 -In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 -In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 -In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 -In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 -In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 -In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 -In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 -In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 -In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 -In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 -In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 -In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 -In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 -In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 -In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 -In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 -In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 -In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 -In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 -In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 -In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 -In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 -In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 -P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 -P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 -P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 -P 11.64044 8.78931 5.94533 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10.29311 0.007088 0.000761 -0.007846 -In 10.29311 1.38195 7.42545 -0.007846 0.007088 0.000761 -In 10.29311 7.42545 1.38195 -0.007846 0.000761 0.007088 -In 7.42545 1.38195 10.29311 0.000761 0.007088 -0.007846 -In 7.42545 10.29311 1.38195 0.000761 -0.007846 0.007088 -In 10.25608 10.25608 4.40269 -0.003472 -0.003472 -0.016042 -In 10.25608 4.40269 10.25608 -0.003472 -0.016042 -0.003472 -In 4.40269 10.25608 10.25608 -0.016042 -0.003472 -0.003472 -In 7.31014 7.31014 4.35476 -2.9e-5 -2.9e-5 -0.003548 -In 7.31014 4.35476 7.31014 -2.9e-5 -0.003548 -2.9e-5 -In 4.35476 7.31014 7.31014 -0.003548 -2.9e-5 -2.9e-5 -In 1.41723 1.41723 10.22893 0.012623 0.012623 -0.021548 -In 1.41723 10.22893 1.41723 0.012623 -0.021548 0.012623 -In 10.22893 1.41723 1.41723 -0.021548 0.012623 0.012623 -In 1.41203 7.34267 4.41847 0.006227 -0.000324 0.011316 -In 1.41203 4.41847 7.34267 0.006227 0.011316 -0.000324 -In 7.34267 1.41203 4.41847 -0.000324 0.006227 0.011316 -In 4.41847 1.41203 7.34267 0.011316 0.006227 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8.78953 11.64042 -0.004112 0.002151 -0.002339 -P 8.7508 5.85297 5.85297 -0.000842 -0.002098 -0.002098 -P 5.85297 8.7508 5.85297 -0.002098 -0.000842 -0.002098 -P 5.85297 5.85297 8.7508 -0.002098 -0.002098 -0.000842 -P 2.92049 8.79267 8.79267 0.006441 0.002858 0.002858 -P 8.79267 2.92049 8.79267 0.002858 0.006441 0.002858 -P 8.79267 8.79267 2.92049 0.002858 0.002858 0.006441 -P 2.94024 0.01688 0.01688 0.035275 -0.012962 -0.012962 -P 0.01688 2.94024 0.01688 -0.012962 0.035275 -0.012962 -P 0.01688 0.01688 2.94024 -0.012962 -0.012962 0.035275 -P 2.90864 11.68427 5.89245 0.003071 0.000452 -0.007132 -P 11.68427 2.90864 5.89245 0.000452 0.003071 -0.007132 -P 2.90864 5.89245 11.68427 0.003071 -0.007132 0.000452 -P 11.68427 5.89245 2.90864 0.000452 -0.007132 0.003071 -P 5.89245 2.90864 11.68427 -0.007132 0.003071 0.000452 -P 5.89245 11.68427 2.90864 -0.007132 0.000452 0.003071 -P 2.89449 5.84516 5.84516 0.006758 0.020275 0.020275 -P 5.84516 2.89449 5.84516 0.020275 0.006758 0.020275 -P 5.84516 5.84516 2.89449 0.020275 0.020275 0.006758 -P 2.91761 2.91761 8.77834 0.006852 0.006852 0.023641 -P 2.91761 8.77834 2.91761 0.006852 0.023641 0.006852 -P 8.77834 2.91761 2.91761 0.023641 0.006852 0.006852 -P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" -In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 -In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 -In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 -In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 -In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 -In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 -In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 -In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 -In 7.47445 10.3814 1.40903 -0.070092 -0.02348 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0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" -In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 -In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 -In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 -In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 -In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 -In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 -In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 -In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 -In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 -In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 -In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 -In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 -In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 -In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 -In 4.34308 7.35403 7.35403 -0.003371 0.001115 0.001115 -In 1.36253 1.36253 10.19632 -0.001833 -0.001833 0.002947 -In 1.36253 10.19632 1.36253 -0.001833 0.002947 -0.001833 -In 10.19632 1.36253 1.36253 0.002947 -0.001833 -0.001833 -In 1.49102 7.32413 4.36663 0.003419 -0.001776 0.00909 -In 1.49102 4.36663 7.32413 0.003419 0.00909 -0.001776 -In 7.32413 1.49102 4.36663 -0.001776 0.003419 0.00909 -In 4.36663 1.49102 7.32413 0.00909 0.003419 -0.001776 -In 7.32413 4.36663 1.49102 -0.001776 0.00909 0.003419 -In 4.36663 7.32413 1.49102 0.00909 -0.001776 0.003419 -In 10.27065 4.35673 4.35673 -0.000353 0.00617 0.00617 -In 4.35673 10.27065 4.35673 0.00617 -0.000353 0.00617 -In 4.35673 4.35673 10.27065 0.00617 0.00617 -0.000353 -In 1.46096 1.46096 4.38975 0.001266 0.001266 0.000715 -In 1.46096 4.38975 1.46096 0.001266 0.000715 0.001266 -In 4.38975 1.46096 1.46096 0.000715 0.001266 0.001266 -In 4.38818 4.38818 4.38818 0.010642 0.010642 0.010642 -P 11.50608 11.50608 9.00109 -0.005441 -0.005441 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7.34639 4.34856 7.34639 0.041646 -0.042111 0.041646 -In 4.34856 7.34639 7.34639 -0.042111 0.041646 0.041646 -In 1.35581 1.35581 10.19657 0.004418 0.004418 -0.023588 -In 1.35581 10.19657 1.35581 0.004418 -0.023588 0.004418 -In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 -In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 -In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 -In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 -In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 -In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 -In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 -In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 -In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 -In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 -In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 -In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 -In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 -In 4.38754 4.38754 4.38754 -0.021243 -0.021243 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10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 -In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 -In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 -In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 -In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 -In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 -In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 -In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 -In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 -In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 -In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 -In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 -In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 -In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 -In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 -In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 -In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 -In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 -In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 -In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 -In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 -In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 -In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 -In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 -In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 -In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 -In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 -In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 -In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 -In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 -In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 -P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 -P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 -P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 -P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 -P 0.06297 5.85488 8.86286 0.000607 -0.021717 -0.015104 -P 8.86286 0.06297 5.85488 -0.015104 0.000607 -0.021717 -P 8.86286 5.85488 0.06297 -0.015104 -0.021717 0.000607 -P 5.85488 0.06297 8.86286 -0.021717 0.000607 -0.015104 -P 5.85488 8.86286 0.06297 -0.021717 -0.015104 0.000607 -P 8.76195 5.83912 5.83912 -0.01032 -0.004845 -0.004845 -P 5.83912 8.76195 5.83912 -0.004845 -0.01032 -0.004845 -P 5.83912 5.83912 8.76195 -0.004845 -0.004845 -0.01032 -P 2.89294 8.79619 8.79619 -0.006377 -0.011207 -0.011207 -P 8.79619 2.89294 8.79619 -0.011207 -0.006377 -0.011207 -P 8.79619 8.79619 2.89294 -0.011207 -0.011207 -0.006377 -P 2.90992 0.00668 0.00668 0.008933 -0.000994 -0.000994 -P 0.00668 2.90992 0.00668 -0.000994 0.008933 -0.000994 -P 0.00668 0.00668 2.90992 -0.000994 -0.000994 0.008933 -P 2.9171 11.70392 5.87429 0.01166 0.012404 1.8e-5 -P 11.70392 2.9171 5.87429 0.012404 0.01166 1.8e-5 -P 2.9171 5.87429 11.70392 0.01166 1.8e-5 0.012404 -P 11.70392 5.87429 2.9171 0.012404 1.8e-5 0.01166 -P 5.87429 2.9171 11.70392 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1.40661 7.45479 -0.001184 0.011772 -0.013539 -In 10.38083 7.45479 1.40661 -0.001184 -0.013539 0.011772 -In 7.45479 1.40661 10.38083 -0.013539 0.011772 -0.001184 -In 7.45479 10.38083 1.40661 -0.013539 -0.001184 0.011772 -In 10.24498 10.24498 4.34942 -0.012266 -0.012266 -0.006089 -In 10.24498 4.34942 10.24498 -0.012266 -0.006089 -0.012266 -In 4.34942 10.24498 10.24498 -0.006089 -0.012266 -0.012266 -In 7.35284 7.35284 4.34439 -0.010575 -0.010575 0.00371 -In 7.35284 4.34439 7.35284 -0.010575 0.00371 -0.010575 -In 4.34439 7.35284 7.35284 0.00371 -0.010575 -0.010575 -In 1.35898 1.35898 10.20145 0.010264 0.010264 -0.046756 -In 1.35898 10.20145 1.35898 0.010264 -0.046756 0.010264 -In 10.20145 1.35898 1.35898 -0.046756 0.010264 0.010264 -In 1.48775 7.32547 4.36768 0.012238 -0.013469 -0.004371 -In 1.48775 4.36768 7.32547 0.012238 -0.004371 -0.013469 -In 7.32547 1.48775 4.36768 -0.013469 0.012238 -0.004371 -In 4.36768 1.48775 7.32547 -0.004371 0.012238 -0.013469 -In 7.32547 4.36768 1.48775 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84202273 stress="-11.05876 -0.48388 -0.48388 -0.48388 -11.05876 -0.48388 -0.48388 -0.48388 -11.05876" pbc="T T T" -In 10.60074 7.02103 7.02103 0.018444 0.00044 0.00044 -In 7.02103 10.60074 7.02103 0.00044 0.018444 0.00044 -In 7.02103 7.02103 10.60074 0.00044 0.00044 0.018444 -In 1.40803 10.38176 7.45152 -0.003467 -0.003583 -0.012431 -In 1.40803 7.45152 10.38176 -0.003467 -0.012431 -0.003583 -In 10.38176 1.40803 7.45152 -0.003583 -0.003467 -0.012431 -In 10.38176 7.45152 1.40803 -0.003583 -0.012431 -0.003467 -In 7.45152 1.40803 10.38176 -0.012431 -0.003467 -0.003583 -In 7.45152 10.38176 1.40803 -0.012431 -0.003583 -0.003467 -In 10.24389 10.24389 4.34774 -0.003813 -0.003813 -0.005051 -In 10.24389 4.34774 10.24389 -0.003813 -0.005051 -0.003813 -In 4.34774 10.24389 10.24389 -0.005051 -0.003813 -0.003813 -In 7.35364 7.35364 4.34346 0.001851 0.001851 -0.001457 -In 7.35364 4.34346 7.35364 0.001851 -0.001457 0.001851 -In 4.34346 7.35364 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7.62745 7.38447 9.9e-5 0.005508 -0.002536 -In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 -In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 -In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 -In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 -In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 -In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 -In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 -In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 -In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 -In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 -In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 -In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 -In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 -In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 -In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 -In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 -In 10.22699 1.42932 1.40252 0.007618 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1.35326 7.41107 -0.046913 0.075876 -0.002798 -In 10.30672 7.46481 1.40758 -0.007476 -0.039275 0.027846 -In 7.47475 1.30279 10.26939 -0.023135 0.06845 0.008582 -In 7.46481 10.30672 1.40758 -0.039275 -0.007476 0.027846 -In 10.26517 10.26517 4.39063 0.004621 0.004621 0.000863 -In 10.25488 4.42075 10.21178 0.055911 -0.12657 0.058608 -In 4.42075 10.25488 10.21178 -0.12657 0.055911 0.058608 -In 7.29722 7.29722 4.3684 0.026665 0.026665 0.015712 -In 7.35085 4.37291 7.29253 0.072216 -0.103347 0.095634 -In 4.37291 7.35085 7.29253 -0.103347 0.072216 0.095634 -In 1.37143 1.37143 10.18412 0.075695 0.075695 0.026617 -In 1.38496 10.22855 1.39217 0.08618 -0.021343 0.005455 -In 10.22855 1.38496 1.39217 -0.021343 0.08618 0.005455 -In 1.40397 7.35443 4.43702 0.049069 0.014865 -0.101794 -In 1.3556 4.49579 7.35553 0.123399 -0.197915 0.062018 -In 7.35443 1.40397 4.43702 0.014865 0.049069 -0.101794 -In 4.49579 1.3556 7.35553 -0.197915 0.123399 0.062018 -In 7.32268 4.38792 1.45593 0.021183 -0.157798 -0.036951 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10.20101 -0.00368 0.001085 5.2e-5 -In 4.41073 10.26677 10.20101 0.001085 -0.00368 5.2e-5 -In 7.29139 7.29139 4.35887 -0.002631 -0.002631 0.001579 -In 7.35201 4.35876 7.30225 -0.002175 0.007683 0.003215 -In 4.35876 7.35201 7.30225 0.007683 -0.002175 0.003215 -In 1.41099 1.41099 10.20445 -0.002077 -0.002077 -0.001264 -In 1.42953 10.22729 1.40198 -0.000731 0.003438 -0.001826 -In 10.22729 1.42953 1.40198 0.003438 -0.000731 -0.001826 -In 1.41829 7.33824 4.42496 -0.000135 0.001963 0.003193 -In 1.38526 4.46231 7.35257 0.003633 0.001004 0.001671 -In 7.33824 1.41829 4.42496 0.001963 -0.000135 0.003193 -In 4.46231 1.38526 7.35257 0.001004 0.003633 0.001671 -In 7.3244 4.35177 1.46229 -0.001573 -0.0036 0.00271 -In 4.35177 7.3244 1.46229 -0.0036 -0.001573 0.00271 -In 10.24429 4.4079 4.40561 -0.001599 0.003201 0.003681 -In 4.4079 10.24429 4.40561 0.003201 -0.001599 0.003681 -In 4.3534 4.3534 10.24927 -0.001122 -0.001122 -0.001861 -In 1.47598 1.47598 4.41765 -0.001911 -0.001911 -0.000191 -In 1.46089 4.40671 1.45933 -0.001491 0.001597 -0.003419 -In 4.40671 1.46089 1.45933 0.001597 -0.001491 -0.003419 -In 4.38151 4.38151 4.40322 -0.000923 -0.000923 -0.001877 -P 11.57427 11.57427 8.95597 -0.004881 -0.004881 0.00553 -P 11.56671 8.98679 11.58613 -0.004979 0.00418 -0.003089 -P 8.98679 11.56671 11.58613 0.00418 -0.004979 -0.003089 -P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 -P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 -P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 -P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 -P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 -P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 -P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 -P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 -P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 -P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 -P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 -P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 -P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 -P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 -P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 -P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 -P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 -P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 -P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 -P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 -P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 -P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 -P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 -P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 -P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 -P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 -P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 -P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" -In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 -In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 -In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 -In 1.39373 10.29911 7.39389 -0.00281 0.000955 6.9e-5 -In 1.34687 7.41035 10.26864 -0.000294 0.007055 0.004194 -In 10.29911 1.39373 7.39389 0.000955 -0.00281 6.9e-5 -In 10.30612 7.43882 1.42419 0.00216 0.006807 -0.001287 -In 7.41035 1.34687 10.26864 0.007055 -0.000294 0.004194 -In 7.43882 10.30612 1.42419 0.006807 0.00216 -0.001287 -In 10.28316 10.28316 4.37468 0.005947 0.005947 -0.010303 -In 10.26658 4.41097 10.20052 -0.003513 -0.000773 -0.000986 -In 4.41097 10.26658 10.20052 -0.000773 -0.003513 -0.000986 -In 7.29118 7.29118 4.35934 0.000755 0.000755 -0.003696 -In 7.35198 4.36028 7.30287 -0.000964 0.00073 -0.000496 -In 4.36028 7.35198 7.30287 0.00073 -0.000964 -0.000496 -In 1.41083 1.41083 10.20391 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8.98712 11.56657 11.58527 -0.003165 -0.004663 0.001074 -P 11.66402 8.81009 5.90331 0.001488 0.000616 0.002353 -P 11.55553 6.02629 8.72617 -0.001766 0.001917 -0.001247 -P 8.81009 11.66402 5.90331 0.000616 0.001488 0.002353 -P 8.83251 5.85754 0.02939 -0.006147 0.001353 0.003481 -P 6.02629 11.55553 8.72617 0.001917 -0.001766 -0.001247 -P 5.85754 8.83251 0.02939 0.001353 -0.006147 0.003481 -P 8.76767 5.88408 5.86145 0.001874 0.002792 0.003792 -P 5.88408 8.76767 5.86145 0.002792 0.001874 0.003792 -P 5.81897 5.81897 8.73549 0.006582 0.006582 -0.000165 -P 2.90323 8.7915 8.79055 0.00171 -0.002311 -0.00295 -P 8.7915 2.90323 8.79055 -0.002311 0.00171 -0.00295 -P 8.78965 8.78965 2.94615 -0.006804 -0.006804 -1.1e-5 -P 2.94801 0.00831 -0.0167 0.001923 0.006684 -0.001878 -P 0.00831 2.94801 -0.0167 0.006684 0.001923 -0.001878 -P 0.03535 0.03535 2.90956 0.000149 0.000149 0.001796 -P 2.92773 11.69806 5.88462 0.003956 -0.000113 0.00254 -P 11.69806 2.92773 5.88462 -0.000113 0.003956 0.00254 -P 2.88749 5.88638 11.67226 -0.001392 0.005239 -0.002266 -P 11.69669 5.88021 2.9164 -0.001383 0.004435 0.000597 -P 5.88638 2.88749 11.67226 0.005239 -0.001392 -0.002266 -P 5.88021 11.69669 2.9164 0.004435 -0.001383 0.000597 -P 2.90662 5.85645 5.86116 0.001295 0.00872 0.002862 -P 5.85645 2.90662 5.86116 0.00872 0.001295 0.002862 -P 5.83063 5.83063 2.89581 -0.004008 -0.004008 -0.003015 -P 2.90646 2.90646 8.75077 0.001577 0.001577 0.001113 -P 2.90235 8.79561 2.94191 0.001244 0.001424 -0.000669 -P 8.79561 2.90235 2.94191 0.001424 0.001244 -0.000669 -P 2.92981 2.92981 2.92266 0.00068 0.00068 0.000169 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09388051 stress="-21.87932 5.4763 1.69096 5.4763 -21.87932 1.69096 1.69096 1.69096 -18.80425" pbc="T T T" -In 9.91057 7.63327 7.38403 0.00259 -0.002317 0.000921 -In 7.63327 9.91057 7.38403 -0.002317 0.00259 0.000921 -In 7.11119 7.11119 10.43488 -0.001667 -0.001667 0.005561 -In 1.39327 10.29894 7.39391 -0.000125 0.002487 0.000738 -In 1.34712 7.41043 10.26857 -0.002556 0.005386 0.001603 -In 10.29894 1.39327 7.39391 0.002487 -0.000125 0.000738 -In 10.30613 7.43906 1.42436 0.00082 0.004388 -0.001287 -In 7.41043 1.34712 10.26857 0.005386 -0.002556 0.001603 -In 7.43906 10.30613 1.42436 0.004388 0.00082 -0.001287 -In 10.28397 10.28397 4.37314 0.000643 0.000643 -0.003369 -In 10.26608 4.41107 10.20004 -0.003105 0.00086 -0.000201 -In 4.41107 10.26608 10.20004 0.00086 -0.003105 -0.000201 -In 7.2911 7.2911 4.35933 -0.001484 -0.001484 -0.002267 -In 7.35185 4.36152 7.3033 0.002036 -0.000228 -0.001644 -In 4.36152 7.35185 7.3033 -0.000228 0.002036 -0.001644 -In 1.41069 1.41069 10.20374 -0.002562 -0.002562 -0.001253 -In 1.42987 10.22773 1.40052 -0.00065 -0.003909 -0.003022 -In 10.22773 1.42987 1.40052 -0.003909 -0.00065 -0.003022 -In 1.41856 7.33836 4.42603 0.001842 -0.00028 -0.001337 -In 1.38585 4.46279 7.35295 -0.000387 0.000461 -0.001667 -In 7.33836 1.41856 4.42603 -0.00028 0.001842 -0.001337 -In 4.46279 1.38585 7.35295 0.000461 -0.000387 -0.001667 -In 7.32389 4.35035 1.46299 -0.000337 -0.003954 0.003658 -In 4.35035 7.32389 1.46299 -0.003954 -0.000337 0.003658 -In 10.2439 4.40899 4.40737 -0.000998 -0.001603 -0.002522 -In 4.40899 10.2439 4.40737 -0.001603 -0.000998 -0.002522 -In 4.35289 4.35289 10.24847 -0.00535 -0.00535 0.000588 -In 1.47508 1.47508 4.41706 0.003857 0.003857 0.001818 -In 1.46046 4.4061 1.45847 -0.000759 0.00373 0.000558 -In 4.4061 1.46046 1.45847 0.00373 -0.000759 0.000558 -In 4.38108 4.38108 4.40306 0.001407 0.001407 0.000362 -P 11.57317 11.57317 8.9572 -0.004491 -0.004491 0.000525 -P 11.56599 8.98706 11.58472 -0.00151 -0.001582 0.002194 -P 8.98706 11.56599 11.58472 -0.001582 -0.00151 0.002194 -P 11.66406 8.81054 5.9028 0.000455 0.001635 0.000196 -P 11.55499 6.02654 8.72572 0.000769 0.004092 0.000478 -P 8.81054 11.66406 5.9028 0.001635 0.000455 0.000196 -P 8.83205 5.85706 0.02999 -0.001649 -0.000381 0.005283 -P 6.02654 11.55499 8.72572 0.004092 0.000769 0.000478 -P 5.85706 8.83205 0.02999 -0.000381 -0.001649 0.005283 -P 8.76785 5.88516 5.86215 0.00167 -0.000524 0.000614 -P 5.88516 8.76785 5.86215 -0.000524 0.00167 0.000614 -P 5.81919 5.81919 8.73628 0.001925 0.001925 -0.001226 -P 2.90361 8.79115 8.78995 -0.0019 -0.000827 -0.000707 -P 8.79115 2.90361 8.78995 -0.000827 -0.0019 -0.000707 -P 8.78924 8.78924 2.94652 -0.002214 -0.002214 -0.003026 -P 2.94834 0.00864 -0.01748 -0.000418 0.000867 -0.000938 -P 0.00864 2.94834 -0.01748 0.000867 -0.000418 -0.000938 -P 0.03557 0.03557 2.90867 0.002146 0.002146 -0.000859 -P 2.92789 11.69818 5.88494 0.001178 -0.00012 0.000829 -P 11.69818 2.92789 5.88494 -0.00012 0.001178 0.000829 -P 2.88763 5.88606 11.67185 -0.00367 0.006208 6.2e-5 -P 11.69689 5.88036 2.91661 -0.001959 0.002342 0.000393 -P 5.88606 2.88763 11.67185 0.006208 -0.00367 6.2e-5 -P 5.88036 11.69689 2.91661 0.002342 -0.001959 0.000393 -P 2.90719 5.8574 5.8619 0.002185 0.000464 -0.001397 -P 5.8574 2.90719 5.8619 0.000464 0.002185 -0.001397 -P 5.8305 5.8305 2.89559 -0.003533 -0.003533 -0.000667 -P 2.90644 2.90644 8.75076 -0.001904 -0.001904 -0.001716 -P 2.90218 8.79589 2.94212 0.000414 0.002558 0.0002 -P 8.79589 2.90218 2.94212 0.002558 0.000414 0.0002 -P 2.92971 2.92971 2.92239 -0.000457 -0.000457 -0.000483 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09391397 stress="-21.88337 5.48077 1.69369 5.48077 -21.88337 1.69369 1.69369 1.69369 -18.80439" pbc="T T T" -In 9.9105 7.63397 7.38396 0.003114 -0.002325 0.001556 -In 7.63397 9.9105 7.38396 -0.002325 0.003114 0.001556 -In 7.11039 7.11039 10.43592 -0.000537 -0.000537 0.006488 -In 1.39308 10.29887 7.39392 0.000956 0.002967 0.000988 -In 1.34723 7.41046 10.26854 -0.003499 0.004689 0.000533 -In 10.29887 1.39308 7.39392 0.002967 0.000956 0.000988 -In 10.30614 7.43917 1.42444 0.000246 0.003389 -0.001251 -In 7.41046 1.34723 10.26854 0.004689 -0.003499 0.000533 -In 7.43917 10.30614 1.42444 0.003389 0.000246 -0.001251 -In 10.28431 10.28431 4.37249 -0.001476 -0.001476 -0.000637 -In 10.26586 4.41111 10.19984 -0.002993 0.001567 4.2e-5 -In 4.41111 10.26586 10.19984 0.001567 -0.002993 4.2e-5 -In 7.29106 7.29106 4.35933 -0.002428 -0.002428 -0.001633 -In 7.3518 4.36204 7.30348 0.003294 -0.000444 -0.002041 -In 4.36204 7.3518 7.30348 -0.000444 0.003294 -0.002041 -In 1.41064 1.41064 10.20368 -0.003573 -0.003573 -0.002787 -In 1.4299 10.22775 1.40022 -0.000225 -0.004386 -0.003889 -In 10.22775 1.4299 1.40022 -0.004386 -0.000225 -0.003889 -In 1.41867 7.33836 4.42623 0.001622 5.0e-5 -0.00189 -In 1.38598 4.46281 7.353 -0.000895 0.001929 -0.001996 -In 7.33836 1.41867 4.42623 5.0e-5 0.001622 -0.00189 -In 4.46281 1.38598 7.353 0.001929 -0.000895 -0.001996 -In 7.32379 4.34994 1.46327 -0.000315 -0.003248 0.002732 -In 4.34994 7.32379 1.46327 -0.003248 -0.000315 0.002732 -In 10.24378 4.40912 4.40767 -0.000538 -0.001119 -0.003077 -In 4.40912 10.24378 4.40767 -0.001119 -0.000538 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8.791 2.90378 8.7897 -0.000219 -0.003379 0.000232 -P 8.78907 8.78907 2.94667 -0.000275 -0.000275 -0.004318 -P 2.94847 0.00878 -0.01781 -0.001372 -0.001547 -0.000533 -P 0.00878 2.94847 -0.01781 -0.001547 -0.001372 -0.000533 -P 0.03566 0.03566 2.90829 0.002979 0.002979 -0.001981 -P 2.92796 11.69824 5.88508 1.2e-5 -0.0001 0.000119 -P 11.69824 2.92796 5.88508 -0.0001 1.2e-5 0.000119 -P 2.88769 5.88593 11.67167 -0.004623 0.006604 0.001025 -P 11.69697 5.88043 2.9167 -0.002187 0.001474 0.000302 -P 5.88593 2.88769 11.67167 0.006604 -0.004623 0.001025 -P 5.88043 11.69697 2.9167 0.001474 -0.002187 0.000302 -P 2.90742 5.85779 5.86221 0.002557 -0.002969 -0.003179 -P 5.85779 2.90742 5.86221 -0.002969 0.002557 -0.003179 -P 5.83045 5.83045 2.89549 -0.003339 -0.003339 0.000319 -P 2.90643 2.90643 8.75076 -0.003358 -0.003358 -0.002917 -P 2.90211 8.79601 2.94221 8.3e-5 0.003026 0.000567 -P 8.79601 2.90211 2.94221 0.003026 8.3e-5 0.000567 -P 2.92967 2.92967 2.92227 -0.000929 -0.000929 -0.000762 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09399687 stress="-21.89003 5.48782 1.68301 5.48782 -21.89003 1.68301 1.68301 1.68301 -18.80216" pbc="T T T" -In 9.91078 7.6343 7.38406 0.002798 -0.000838 0.000139 -In 7.6343 9.91078 7.38406 -0.000838 0.002798 0.000139 -In 7.10965 7.10965 10.43751 -0.00163 -0.00163 0.004721 -In 1.39303 10.29913 7.39403 0.000129 0.002739 0.00017 -In 1.34693 7.411 10.26858 -0.003006 0.003263 -0.000148 -In 10.29913 1.39303 7.39403 0.002739 0.000129 0.00017 -In 10.30618 7.43963 1.42436 -0.000142 -0.000639 0.000268 -In 7.411 1.34693 10.26858 0.003263 -0.003006 -0.000148 -In 7.43963 10.30618 1.42436 -0.000639 -0.000142 0.000268 -In 10.28443 10.28443 4.37187 -0.000519 -0.000519 -0.001743 -In 10.26535 4.41132 10.19967 -0.000938 0.001901 0.000194 -In 4.41132 10.26535 10.19967 0.001901 -0.000938 0.000194 -In 7.29077 7.29077 4.35914 -0.001705 -0.001705 -0.000407 -In 7.35212 4.36243 7.30341 0.001612 -0.001805 -0.001026 -In 4.36243 7.35212 7.30341 -0.001805 0.001612 -0.001026 -In 1.41019 1.41019 10.20331 -0.00355 -0.00355 -0.002121 -In 1.42989 10.22728 1.39954 0.000463 0.000189 -0.000643 -In 10.22728 1.42989 1.39954 0.000189 0.000463 -0.000643 -In 1.41894 7.33836 4.42619 0.000431 0.000722 -0.000537 -In 1.38599 4.46304 7.35282 -0.001181 0.003319 -0.001525 -In 7.33836 1.41894 4.42619 0.000722 0.000431 -0.000537 -In 4.46304 1.38599 7.35282 0.003319 -0.001181 -0.001525 -In 7.32367 4.34924 1.4638 0.000145 -0.001574 0.002239 -In 4.34924 7.32367 1.4638 -0.001574 0.000145 0.002239 -In 10.24361 4.40911 4.40758 0.001755 -0.000142 -0.001284 -In 4.40911 10.24361 4.40758 -0.000142 0.001755 -0.001284 -In 4.35189 4.35189 10.2483 -0.00052 -0.00052 0.002516 -In 1.47538 1.47538 4.41714 0.002027 0.002027 0.001866 -In 1.4602 4.40647 1.45826 -0.001337 0.002269 0.001209 -In 4.40647 1.4602 1.45826 0.002269 -0.001337 0.001209 -In 4.38115 4.38115 4.40307 -0.001574 -0.001574 0.000346 -P 11.5721 11.5721 8.9577 -0.002607 -0.002607 0.000438 -P 11.56553 8.9869 11.58458 -0.001308 0.001325 -0.000215 -P 8.9869 11.56553 11.58458 0.001325 -0.001308 -0.000215 -P 11.66409 8.81112 5.90232 0.001238 0.000604 -0.000885 -P 11.55478 6.02728 8.72551 0.00081 0.000752 0.001789 -P 8.81112 11.66409 5.90232 0.000604 0.001238 -0.000885 -P 8.83171 5.85657 0.03113 0.001131 -0.001678 0.004424 -P 6.02728 11.55478 8.72551 0.000752 0.00081 0.001789 -P 5.85657 8.83171 0.03113 -0.001678 0.001131 0.004424 -P 8.76816 5.88577 5.86262 0.001313 -0.000406 -0.002952 -P 5.88577 8.76816 5.86262 -0.000406 0.001313 -0.002952 -P 5.81936 5.81936 8.73671 -0.001495 -0.001495 0.001622 -P 2.90354 8.79085 8.78951 -0.001508 0.001078 0.000297 -P 8.79085 2.90354 8.78951 0.001078 -0.001508 0.000297 -P 8.7889 8.7889 2.94633 4.1e-5 4.1e-5 -0.000301 -P 2.94843 0.00873 -0.01814 0.001203 -0.001655 -0.000147 -P 0.00873 2.94843 -0.01814 -0.001655 0.001203 -0.000147 -P 0.03607 0.03607 2.90775 0.001981 0.001981 -0.001017 -P 2.92802 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9.91105 7.38417 0.000605 0.002191 -0.0014 -In 7.10893 7.10893 10.43907 -0.002495 -0.002495 0.002394 -In 1.39297 10.29939 7.39415 -0.000724 0.00217 -0.000765 -In 1.34664 7.41153 10.26862 -0.002193 0.001414 -0.000832 -In 10.29939 1.39297 7.39415 0.00217 -0.000724 -0.000765 -In 10.30621 7.44008 1.42428 -0.000523 -0.004931 0.001863 -In 7.41153 1.34664 10.26862 0.001414 -0.002193 -0.000832 -In 7.44008 10.30621 1.42428 -0.004931 -0.000523 0.001863 -In 10.28455 10.28455 4.37126 0.00048 0.00048 -0.002578 -In 10.26486 4.41152 10.19951 0.001396 0.00206 0.000382 -In 4.41152 10.26486 10.19951 0.00206 0.001396 0.000382 -In 7.29048 7.29048 4.35896 -0.000783 -0.000783 0.00095 -In 7.35244 4.36282 7.30333 -0.000324 -0.003247 0.000115 -In 4.36282 7.35244 7.30333 -0.003247 -0.000324 0.000115 -In 1.40976 1.40976 10.20295 -0.003162 -0.003162 -0.001157 -In 1.42989 10.22682 1.39888 0.001154 0.005038 0.002875 -In 10.22682 1.42989 1.39888 0.005038 0.001154 0.002875 -In 1.41921 7.33837 4.42615 -0.000924 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7.34115 1.41263 4.42478 0.021534 0.015471 0.010791 -In 4.46287 1.38492 7.36335 0.006822 -0.005433 -0.007561 -In 7.32702 4.35303 1.45307 -0.039935 0.009163 -0.005088 -In 4.35303 7.32702 1.45307 0.009163 -0.039935 -0.005088 -In 10.25065 4.40274 4.39749 -0.025999 0.010479 0.02995 -In 4.40274 10.25065 4.39749 0.010479 -0.025999 0.02995 -In 4.34784 4.34784 10.24519 0.049377 0.049377 0.05439 -In 1.48436 1.48436 4.42492 0.008671 0.008671 -0.050388 -In 1.45821 4.4195 1.44728 0.04954 -0.022125 0.034801 -In 4.4195 1.45821 1.44728 -0.022125 0.04954 0.034801 -In 4.37581 4.37581 4.40799 0.014609 0.014609 0.001347 -P 11.54565 11.54565 8.98906 0.037678 0.037678 -0.044398 -P 11.52813 9.03013 11.56757 0.049478 -0.044442 0.027697 -P 9.03013 11.52813 11.56757 -0.044442 0.049478 0.027697 -P 11.65928 8.80184 5.92018 -0.01605 0.031894 -0.0101 -P 11.56095 6.01859 8.74584 -0.033804 0.055463 -0.041949 -P 8.80184 11.65928 5.92018 0.031894 -0.01605 -0.0101 -P 8.82562 5.87024 0.01726 0.029712 -0.002732 0.023115 -P 6.01859 11.56095 8.74584 0.055463 -0.033804 -0.041949 -P 5.87024 8.82562 0.01726 -0.002732 0.029712 0.023115 -P 8.77479 5.87741 5.86447 -0.028357 -0.00378 -0.001272 -P 5.87741 8.77479 5.86447 -0.00378 -0.028357 -0.001272 -P 5.81402 5.81402 8.73206 0.05578 0.05578 0.032905 -P 2.90091 8.80419 8.79216 -0.000919 -0.033255 -0.040162 -P 8.80419 2.90091 8.79216 -0.033255 -0.000919 -0.040162 -P 8.78443 8.78443 2.94759 0.032842 0.032842 -0.001869 -P 2.94473 0.01436 -0.01468 -0.009582 -0.034087 -0.017119 -P 0.01436 2.94473 -0.01468 -0.034087 -0.009582 -0.017119 -P 0.03586 0.03586 2.92588 0.00358 0.00358 -0.011298 -P 2.92979 11.69987 5.89242 -0.013908 -0.002982 -0.018553 -P 11.69987 2.92979 5.89242 -0.002982 -0.013908 -0.018553 -P 2.87808 5.90117 11.65534 0.024847 -0.000763 0.030891 -P 11.69562 5.88697 2.91173 -0.006336 -0.006719 -0.019325 -P 5.90117 2.87808 11.65534 -0.000763 0.024847 0.030891 -P 5.88697 11.69562 2.91173 -0.006719 -0.006336 -0.019325 -P 2.89515 5.85992 5.8666 0.036007 -0.041797 -0.053963 -P 5.85992 2.89515 5.8666 -0.041797 0.036007 -0.053963 -P 5.82462 5.82462 2.89109 0.028568 0.028568 0.048548 -P 2.90341 2.90341 8.75607 -0.024329 -0.024329 -0.043366 -P 2.89747 8.79865 2.93217 -0.002672 -0.014642 0.016176 -P 8.79865 2.89747 2.93217 -0.014642 -0.002672 0.016176 -P 2.93392 2.93392 2.90883 -0.021213 -0.021213 0.017545 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08370898 stress="-22.84584 5.57296 1.94762 5.57296 -22.84584 1.94762 1.94762 1.94762 -19.98311" pbc="T T T" -In 9.91408 7.61002 7.40229 -0.003298 -0.003837 -0.028022 -In 7.61002 9.91408 7.40229 -0.003837 -0.003298 -0.028022 -In 7.14681 7.14681 10.37888 -0.022093 -0.022093 0.045242 -In 1.38601 10.30956 7.40026 0.008305 -0.020451 -0.006882 -In 1.33415 7.4368 10.27126 0.016263 -0.008878 0.000624 -In 10.30956 1.38601 7.40026 -0.020451 0.008305 -0.006882 -In 10.30735 7.4449 1.41458 -0.031632 0.015018 0.020821 -In 7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 -In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 -In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 -In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 -In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 -In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 -In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 -In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 -In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 -In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 -In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 -In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 -In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 -In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 -In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 -In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 -In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 -In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 -In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 -In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 -In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 -In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 -In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 -In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 -P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 -P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 -P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 -P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 -P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 -P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 -P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 -P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 -P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 -P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 -P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 -P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 -P 2.90141 8.79987 8.79044 0.001869 -0.002369 -0.001156 -P 8.79987 2.90141 8.79044 -0.002369 0.001869 -0.001156 -P 8.7855 8.7855 2.94873 0.016 0.016 0.004728 -P 2.94487 0.014 -0.01507 0.003981 -0.006589 0.003589 -P 0.014 2.94487 -0.01507 -0.006589 0.003981 0.003589 -P 0.03868 0.03868 2.92401 -0.013024 -0.013024 0.001282 -P 2.92947 11.70125 5.89168 -0.01084 -0.012187 -0.023204 -P 11.70125 2.92947 5.89168 -0.012187 -0.01084 -0.023204 -P 2.88081 5.89898 11.65772 0.012315 -0.02117 0.019891 -P 11.69612 5.88568 2.91053 -0.00968 -0.003316 -0.003804 -P 5.89898 2.88081 11.65772 -0.02117 0.012315 0.019891 -P 5.88568 11.69612 2.91053 -0.003316 -0.00968 -0.003804 -P 2.89848 5.85545 5.8629 0.021558 0.00154 -0.008535 -P 5.85545 2.89848 5.8629 0.00154 0.021558 -0.008535 -P 5.82499 5.82499 2.8924 0.011292 0.011292 0.015822 -P 2.90168 2.90168 8.75412 0.011836 0.011836 -0.010567 -P 2.89758 8.79691 2.93418 0.004042 -0.000825 0.001305 -P 8.79691 2.89758 2.93418 -0.000825 0.004042 0.001305 -P 2.93191 2.93191 2.9113 0.010293 0.010293 0.016119 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" -In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 -In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 -In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 -In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 -In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 -In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 -In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 -In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 -In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 -In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 -In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 -In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 -In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 -In 7.35024 4.35346 7.30507 -0.018598 0.004148 -0.012831 -In 4.35346 7.35024 7.30507 0.004148 -0.018598 -0.012831 -In 1.40589 1.40589 10.20046 -0.000742 -0.000742 0.012359 -In 1.42136 10.23781 1.39904 0.007325 -0.029292 0.018773 -In 10.23781 1.42136 1.39904 -0.029292 0.007325 0.018773 -In 1.4145 7.33957 4.42581 0.004044 0.014166 0.0053 -In 1.38522 4.46232 7.36137 0.016861 -0.001133 -0.019013 -In 7.33957 1.4145 4.42581 0.014166 0.004044 0.0053 -In 4.46232 1.38522 7.36137 -0.001133 0.016861 -0.019013 -In 7.32125 4.35045 1.45262 0.022814 0.020345 0.028966 -In 4.35045 7.32125 1.45262 0.020345 0.022814 0.028966 -In 10.25054 4.4032 4.40031 -0.02828 0.005673 0.007351 -In 4.4032 10.25054 4.40031 0.005673 -0.02828 0.007351 -In 4.35152 4.35152 10.24743 0.001489 0.001489 0.003361 -In 1.48593 1.48593 4.42125 -0.012101 -0.012101 0.004474 -In 1.46438 4.41599 1.45187 -0.002477 -0.012073 0.005946 -In 4.41599 1.46438 1.45187 -0.012073 -0.002477 0.005946 -In 4.37758 4.37758 4.40729 -0.001183 -0.001183 -0.033491 -P 11.56182 11.56182 8.97357 -0.000942 -0.000942 -0.011314 -P 11.54592 9.01431 11.57596 0.011833 -0.019021 0.019922 -P 9.01431 11.54592 11.57596 -0.019021 0.011833 0.019922 -P 11.66008 8.80531 5.91721 -0.006008 0.012059 -0.024569 -P 11.56497 6.02016 8.73964 -0.038278 -0.005492 0.01152 -P 8.80531 11.66008 5.91721 0.012059 -0.006008 -0.024569 -P 8.82711 5.86669 0.0212 -0.015878 0.008017 -0.002356 -P 6.02016 11.56497 8.73964 -0.005492 -0.038278 0.01152 -P 5.86669 8.82711 0.0212 0.008017 -0.015878 -0.002356 -P 8.76738 5.87516 5.8624 0.009072 0.010807 -0.012274 -P 5.87516 8.76738 5.8624 0.010807 0.009072 -0.012274 -P 5.81731 5.81731 8.7347 -0.014508 -0.014508 -0.049326 -P 2.90163 8.79799 8.78969 0.002803 0.01105 0.015824 -P 8.79799 2.90163 8.78969 0.01105 0.002803 0.015824 -P 8.78597 8.78597 2.94922 0.008612 0.008612 0.007669 -P 2.94493 0.01385 -0.01524 0.009763 0.005371 0.012569 -P 0.01385 2.94493 -0.01524 0.005371 0.009763 0.012569 -P 0.03991 0.03991 2.9232 -0.020273 -0.020273 0.00677 -P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 -P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 -P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 -P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 -P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 -P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 -P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 -P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 -P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 -P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 -P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 -P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 -P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz deleted file mode 100644 index 886820c87b..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vP.xyz +++ /dev/null @@ -1,2170 +0,0 @@ -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" -In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 -In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 -In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 -In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 -In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 -In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 -In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 -In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 -In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 -In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 -In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 -In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 -In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 -In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 -In 7.31657 4.40379 7.31657 0.002942 -0.006923 0.002942 -In 4.40379 7.31657 7.31657 -0.006923 0.002942 0.002942 -In 13.12312 13.12312 10.23697 0.004826 0.004826 -0.006844 -In 13.12312 10.23697 13.12312 0.004826 -0.006844 0.004826 -In 10.23697 13.12312 13.12312 -0.006844 0.004826 0.004826 -In 13.13821 7.31463 4.42024 0.000199 0.010793 -0.000252 -In 13.13821 4.42024 7.31463 0.000199 -0.000252 0.010793 -In 7.31463 13.13821 4.42024 0.010793 0.000199 -0.000252 -In 4.42024 13.13821 7.31463 -0.000252 0.000199 0.010793 -In 7.31463 4.42024 13.13821 0.010793 -0.000252 0.000199 -In 4.42024 7.31463 13.13821 -0.000252 0.010793 0.000199 -In 10.24391 4.42578 4.42578 -0.009896 -0.002106 -0.002106 -In 4.42578 10.24391 4.42578 -0.002106 -0.009896 -0.002106 -In 4.42578 4.42578 10.24391 -0.002106 -0.002106 -0.009896 -In 16.0913 10.23518 10.23518 0.00467 -0.001016 -0.001016 -In 10.23518 16.0913 10.23518 -0.001016 0.00467 -0.001016 -In 10.23518 10.23518 16.0913 -0.001016 -0.001016 0.00467 -In 16.09331 7.32162 7.32162 0.001949 -0.002177 -0.002177 -In 13.1702 13.1702 4.3879 9.8e-5 9.8e-5 -0.001612 -In 13.1702 4.3879 13.1702 9.8e-5 -0.001612 9.8e-5 -In 7.32162 16.09331 7.32162 -0.002177 0.001949 -0.002177 -In 7.32162 7.32162 16.09331 -0.002177 -0.002177 0.001949 -In 4.3879 13.1702 13.1702 -0.001612 9.8e-5 9.8e-5 -In 10.23798 7.3212 1.46359 -0.000198 -3.9e-5 -0.000639 -In 7.3212 10.23798 1.46359 -3.9e-5 -0.000198 -0.000639 -In 10.23798 1.46359 7.3212 -0.000198 -0.000639 -3.9e-5 -In 7.3212 1.46359 10.23798 -3.9e-5 -0.000639 -0.000198 -In 1.46359 10.23798 7.3212 -0.000639 -0.000198 -3.9e-5 -In 1.46359 7.3212 10.23798 -0.000639 -3.9e-5 -0.000198 -In 4.39172 4.39172 4.39172 -0.002297 -0.002297 -0.002297 -In 16.09252 13.16747 7.31818 0.003062 -9.6e-5 -0.001008 -In 13.16747 16.09252 7.31818 -9.6e-5 0.003062 -0.001008 -In 16.09252 7.31818 13.16747 0.003062 -0.001008 -9.6e-5 -In 13.16747 7.31818 16.09252 -9.6e-5 -0.001008 0.003062 -In 7.31818 16.09252 13.16747 -0.001008 0.003062 -9.6e-5 -In 7.31818 13.16747 16.09252 -0.001008 -9.6e-5 0.003062 -In 16.09301 10.24 4.39155 0.001501 -0.00159 -0.002438 -In 16.09301 4.39155 10.24 0.001501 -0.002438 -0.00159 -In 10.24 16.09301 4.39155 -0.00159 0.001501 -0.002438 -In 10.24 4.39155 16.09301 -0.00159 -0.002438 0.001501 -In 4.39155 16.09301 10.24 -0.002438 0.001501 -0.00159 -In 4.39155 10.24 16.09301 -0.002438 -0.00159 0.001501 -In 13.16629 10.23973 1.46346 0.002214 -0.00035 0.000733 -In 10.23973 13.16629 1.46346 -0.00035 0.002214 0.000733 -In 13.16629 1.46346 10.23973 0.002214 0.000733 -0.00035 -In 10.23973 1.46346 13.16629 -0.00035 0.000733 0.002214 -In 1.46346 13.16629 10.23973 0.000733 0.002214 -0.00035 -In 1.46346 10.23973 13.16629 0.000733 -0.00035 0.002214 -In 7.31967 4.39373 1.46788 -0.000698 -0.001972 -0.00262 -In 7.31967 1.46788 4.39373 -0.000698 -0.00262 -0.001972 -In 4.39373 7.31967 1.46788 -0.001972 -0.000698 -0.00262 -In 4.39373 1.46788 7.31967 -0.001972 -0.00262 -0.000698 -In 1.46788 7.31967 4.39373 -0.00262 -0.000698 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16.09301 7.318 13.16737 -0.006387 0.000969 -0.002009 -In 13.16737 7.318 16.09301 -0.002009 0.000969 -0.006387 -In 7.318 16.09301 13.16737 0.000969 -0.006387 -0.002009 -In 7.318 13.16737 16.09301 0.000969 -0.002009 -0.006387 -In 16.09315 10.23969 4.3911 -0.00482 0.002725 0.004009 -In 16.09315 4.3911 10.23969 -0.00482 0.004009 0.002725 -In 10.23969 16.09315 4.3911 0.002725 -0.00482 0.004009 -In 10.23969 4.3911 16.09315 0.002725 0.004009 -0.00482 -In 4.3911 16.09315 10.23969 0.004009 -0.00482 0.002725 -In 4.3911 10.23969 16.09315 0.004009 0.002725 -0.00482 -In 13.16667 10.23962 1.46371 -0.004315 0.000176 0.001274 -In 10.23962 13.16667 1.46371 0.000176 -0.004315 0.001274 -In 13.16667 1.46371 10.23962 -0.004315 0.001274 0.000176 -In 10.23962 1.46371 13.16667 0.000176 0.001274 -0.004315 -In 1.46371 13.16667 10.23962 0.001274 -0.004315 0.000176 -In 1.46371 10.23962 13.16667 0.001274 0.000176 -0.004315 -In 7.31951 4.39327 1.46735 -0.00029 0.000892 0.002929 -In 7.31951 1.46735 4.39327 -0.00029 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8.77932 0.000298 -0.000839 -0.00026 -P 8.77932 17.55957 5.85473 -0.00026 0.000298 -0.000839 -P 5.85473 17.55957 8.77932 -0.000839 0.000298 -0.00026 -P 8.77932 5.85473 17.55957 -0.00026 -0.000839 0.000298 -P 5.85473 8.77932 17.55957 -0.000839 -0.00026 0.000298 -P 14.62814 14.62814 14.62814 0.002485 0.002485 0.002485 -P 14.63316 14.63316 2.92342 0.000175 0.000175 0.001213 -P 14.63316 2.92342 14.63316 0.000175 0.001213 0.000175 -P 2.92342 14.63316 14.63316 0.001213 0.000175 0.000175 -P 14.63157 2.92758 2.92758 0.00099 -0.000753 -0.000753 -P 2.92758 14.63157 2.92758 -0.000753 0.00099 -0.000753 -P 2.92758 2.92758 14.63157 -0.000753 -0.000753 0.00099 -P 2.92748 2.92748 2.92748 -0.001747 -0.001747 -0.001747 -P 17.556 14.62776 11.70162 0.000144 0.003412 0.001318 -P 17.556 11.70162 14.62776 0.000144 0.001318 0.003412 -P 14.62776 17.556 11.70162 0.003412 0.000144 0.001318 -P 14.62776 11.70162 17.556 0.003412 0.001318 0.000144 -P 11.70162 17.556 14.62776 0.001318 0.000144 0.003412 -P 11.70162 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14.63291 14.63291 2.924 -0.001025 -0.001025 0.000867 -P 14.63291 2.924 14.63291 -0.001025 0.000867 -0.001025 -P 2.924 14.63291 14.63291 0.000867 -0.001025 -0.001025 -P 14.63127 2.9276 2.9276 -0.000127 -3.7e-5 -3.7e-5 -P 2.9276 14.63127 2.9276 -3.7e-5 -0.000127 -3.7e-5 -P 2.9276 2.9276 14.63127 -3.7e-5 -3.7e-5 -0.000127 -P 2.92711 2.92711 2.92711 3.7e-5 3.7e-5 3.7e-5 -P 17.55645 14.62823 11.70167 0.000132 0.00086 0.000656 -P 17.55645 11.70167 14.62823 0.000132 0.000656 0.00086 -P 14.62823 17.55645 11.70167 0.00086 0.000132 0.000656 -P 14.62823 11.70167 17.55645 0.00086 0.000656 0.000132 -P 11.70167 17.55645 14.62823 0.000656 0.000132 0.00086 -P 11.70167 14.62823 17.55645 0.000656 0.00086 0.000132 -P 17.56045 14.63024 5.85582 0.000297 0.000682 -0.000278 -P 14.63024 17.56045 5.85582 0.000682 0.000297 -0.000278 -P 17.56045 5.85582 14.63024 0.000297 -0.000278 0.000682 -P 14.63024 5.85582 17.56045 0.000682 -0.000278 0.000297 -P 17.55972 11.70245 2.92755 0.000545 0.000389 -0.000798 -P 5.85582 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0.000104 -0.000718 0.000104 -P 14.63144 17.55891 17.55891 -0.000718 0.000104 0.000104 -P 17.56046 17.56046 2.92686 -0.000341 -0.000341 0.000467 -P 17.56046 2.92686 17.56046 -0.000341 0.000467 -0.000341 -P 2.92686 17.56046 17.56046 0.000467 -0.000341 -0.000341 diff --git a/examples/PACKAGES/pod/InP/XYZ/vv.xyz b/examples/PACKAGES/pod/InP/XYZ/vv.xyz deleted file mode 100644 index c7cf521501..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vv.xyz +++ /dev/null @@ -1,4104 +0,0 @@ -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.82709205 stress="-14.36507 1.34647 1.34647 1.34647 -14.36507 1.34647 1.34647 1.34647 -14.36507" pbc="T T T" -In 9.97066 7.46499 7.46499 0.030591 -0.022959 -0.022959 -In 7.46499 9.97066 7.46499 -0.022959 0.030591 -0.022959 -In 7.46499 7.46499 9.97066 -0.022959 -0.022959 0.030591 -In 13.06171 10.30399 7.44768 -0.024455 0.049516 0.04078 -In 13.06171 7.44768 10.30399 -0.024455 0.04078 0.049516 -In 10.30399 13.06171 7.44768 0.049516 -0.024455 0.04078 -In 10.30399 7.44768 13.06171 0.049516 0.04078 -0.024455 -In 7.44768 13.06171 10.30399 0.04078 -0.024455 0.049516 -In 7.44768 10.30399 13.06171 0.04078 0.049516 -0.024455 -In 10.24187 10.24187 4.42573 0.003239 0.003239 0.008589 -In 10.24187 4.42573 10.24187 0.003239 0.008589 0.003239 -In 4.42573 10.24187 10.24187 0.008589 0.003239 0.003239 -In 7.29823 7.29823 4.37487 0.011267 0.011267 0.004471 -In 7.29823 4.37487 7.29823 0.011267 0.004471 0.011267 -In 4.37487 7.29823 7.29823 0.004471 0.011267 0.011267 -In 13.09378 13.09378 10.21458 -0.010885 -0.010885 -0.017229 -In 13.09378 10.21458 13.09378 -0.010885 -0.017229 -0.010885 -In 10.21458 13.09378 13.09378 -0.017229 -0.010885 -0.010885 -In 13.10096 7.34178 4.46752 -0.006085 0.020622 0.011068 -In 13.10096 4.46752 7.34178 -0.006085 0.011068 0.020622 -In 7.34178 13.10096 4.46752 0.020622 -0.006085 0.011068 -In 4.46752 13.10096 7.34178 0.011068 -0.006085 0.020622 -In 7.34178 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0.001132 -In 7.3294 13.15834 16.07422 0.001968 0.001132 0.005527 -In 16.06744 10.24612 4.42247 0.00444 -0.001056 -0.003529 -In 16.06744 4.42247 10.24612 0.00444 -0.003529 -0.001056 -In 10.24612 16.06744 4.42247 -0.001056 0.00444 -0.003529 -In 10.24612 4.42247 16.06744 -0.001056 -0.003529 0.00444 -In 4.42247 16.06744 10.24612 -0.003529 0.00444 -0.001056 -In 4.42247 10.24612 16.06744 -0.003529 -0.001056 0.00444 -In 13.16355 10.24468 1.47358 -0.00027 0.000726 0.000667 -In 10.24468 13.16355 1.47358 0.000726 -0.00027 0.000667 -In 13.16355 1.47358 10.24468 -0.00027 0.000667 0.000726 -In 10.24468 1.47358 13.16355 0.000726 0.000667 -0.00027 -In 1.47358 13.16355 10.24468 0.000667 -0.00027 0.000726 -In 1.47358 10.24468 13.16355 0.000667 0.000726 -0.00027 -In 7.32125 4.38849 1.45032 0.00051 0.001594 -0.001707 -In 7.32125 1.45032 4.38849 0.00051 -0.001707 0.001594 -In 4.38849 7.32125 1.45032 0.001594 0.00051 -0.001707 -In 4.38849 1.45032 7.32125 0.001594 -0.001707 0.00051 -In 1.45032 7.32125 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0.001263 0.00104 0.00104 -In 1.45783 4.39668 1.45783 0.00104 0.001263 0.00104 -In 1.45783 1.45783 4.39668 0.00104 0.00104 0.001263 -In 16.10209 16.10209 16.10209 0.000594 0.000594 0.000594 -In 16.09289 1.46816 1.46816 0.001064 0.001746 0.001746 -In 1.46816 16.09289 1.46816 0.001746 0.001064 0.001746 -In 1.46816 1.46816 16.09289 0.001746 0.001746 0.001064 -P 11.52687 11.52687 9.03589 0.003996 0.003996 -0.003488 -P 11.52687 9.03589 11.52687 0.003996 -0.003488 0.003996 -P 9.03589 11.52687 11.52687 -0.003488 0.003996 0.003996 -P 11.61864 8.79126 5.97534 0.00081 -0.006321 -0.010282 -P 11.61864 5.97534 8.79126 0.00081 -0.010282 -0.006321 -P 8.79126 11.61864 5.97534 -0.006321 0.00081 -0.010282 -P 8.79126 5.97534 11.61864 -0.006321 -0.010282 0.00081 -P 5.97534 11.61864 8.79126 -0.010282 0.00081 -0.006321 -P 5.97534 8.79126 11.61864 -0.010282 -0.006321 0.00081 -P 8.7517 5.87045 5.87045 -0.000979 -0.006086 -0.006086 -P 5.87045 8.7517 5.87045 -0.006086 -0.000979 -0.006086 -P 5.87045 5.87045 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11.70035 -0.00146 -0.000279 -0.00146 -P 5.8714 14.61408 5.8714 0.000678 8.4e-5 0.000678 -P 5.8714 5.8714 14.61408 0.000678 0.000678 8.4e-5 -P 2.94782 11.70035 11.70035 -0.000279 -0.00146 -0.00146 -P 11.6975 5.87263 2.94454 0.000924 0.001086 -4.1e-5 -P 11.6975 2.94454 5.87263 0.000924 -4.1e-5 0.001086 -P 5.87263 11.6975 2.94454 0.001086 0.000924 -4.1e-5 -P 2.94454 11.6975 5.87263 -4.1e-5 0.000924 0.001086 -P 5.87263 2.94454 11.6975 0.001086 -4.1e-5 0.000924 -P 2.94454 5.87263 11.6975 -4.1e-5 0.001086 0.000924 -P 5.8414 5.8414 2.90764 -0.002246 -0.002246 -0.002844 -P 5.8414 2.90764 5.8414 -0.002246 -0.002844 -0.002246 -P 2.90764 5.8414 5.8414 -0.002844 -0.002246 -0.002246 -P 14.60796 14.60796 8.80273 0.007516 0.007516 -0.004467 -P 14.60796 8.80273 14.60796 0.007516 -0.004467 0.007516 -P 8.80273 14.60796 14.60796 -0.004467 0.007516 0.007516 -P 14.59575 8.77651 2.96831 -0.001539 -0.000749 -0.002513 -P 14.59575 2.96831 8.77651 -0.001539 -0.002513 -0.000749 -P 8.77651 14.59575 2.96831 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5.86398 8.78268 17.55367 0.002254 -0.001964 -0.001035 -P 14.64126 14.64126 14.64126 -0.002091 -0.002091 -0.002091 -P 14.62843 14.62843 2.94224 -0.001806 -0.001806 0.000377 -P 14.62843 2.94224 14.62843 -0.001806 0.000377 -0.001806 -P 2.94224 14.62843 14.62843 0.000377 -0.001806 -0.001806 -P 14.62237 2.93142 2.93142 -0.000265 0.001131 0.001131 -P 2.93142 14.62237 2.93142 0.001131 -0.000265 0.001131 -P 2.93142 2.93142 14.62237 0.001131 0.001131 -0.000265 -P 2.91849 2.91849 2.91849 -0.001354 -0.001354 -0.001354 -P 0.0101 14.63512 11.70734 -0.001313 -0.004057 0.00097 -P 0.0101 11.70734 14.63512 -0.001313 0.00097 -0.004057 -P 14.63512 0.0101 11.70734 -0.004057 -0.001313 0.00097 -P 14.63512 11.70734 0.0101 -0.004057 0.00097 -0.001313 -P 11.70734 0.0101 14.63512 0.00097 -0.001313 -0.004057 -P 11.70734 14.63512 0.0101 0.00097 -0.004057 -0.001313 -P 17.55583 14.62139 5.86663 -0.001154 -0.0021 0.000933 -P 14.62139 17.55583 5.86663 -0.0021 -0.001154 0.000933 -P 17.55583 5.86663 14.62139 -0.001154 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2.91709 1.0e-5 -0.004856 1.0e-5 -P 2.91709 2.91709 8.77688 1.0e-5 1.0e-5 -0.004856 -P 17.54852 11.71487 8.78871 0.007567 -0.005124 -0.004542 -P 17.54852 8.78871 11.71487 0.007567 -0.004542 -0.005124 -P 11.71487 17.54852 8.78871 -0.005124 0.007567 -0.004542 -P 8.78871 17.54852 11.71487 -0.004542 0.007567 -0.005124 -P 11.71487 8.78871 17.54852 -0.005124 -0.004542 0.007567 -P 8.78871 11.71487 17.54852 -0.004542 -0.005124 0.007567 -P 17.55273 8.78277 5.85936 0.006603 -0.004204 -0.002929 -P 17.55273 5.85936 8.78277 0.006603 -0.002929 -0.004204 -P 8.78277 17.55273 5.85936 -0.004204 0.006603 -0.002929 -P 5.85936 17.55273 8.78277 -0.002929 0.006603 -0.004204 -P 8.78277 5.85936 17.55273 -0.004204 -0.002929 0.006603 -P 5.85936 8.78277 17.55273 -0.002929 -0.004204 0.006603 -P 14.63135 14.63135 14.63135 0.001864 0.001864 0.001864 -P 14.63217 14.63217 2.92924 0.001155 0.001155 -0.000262 -P 14.63217 2.92924 14.63217 0.001155 -0.000262 0.001155 -P 2.92924 14.63217 14.63217 -0.000262 0.001155 0.001155 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16.08341 0.000188 0.000953 -0.002804 -In 1.4465 7.32366 16.08341 0.000953 0.000188 -0.002804 -In 10.24303 1.46792 1.46748 -0.000844 -0.001209 -0.000272 -In 1.46792 10.24303 1.46748 -0.001209 -0.000844 -0.000272 -In 1.45222 1.45222 10.24272 0.000101 0.000101 -0.007362 -In 16.10151 16.10151 4.40563 -0.001266 -0.001266 -0.002063 -In 16.08762 4.40041 16.08962 -0.001451 0.000635 -0.003541 -In 16.11277 13.17328 1.47436 -0.002327 -0.001682 -0.003121 -In 4.40041 16.08762 16.08962 0.000635 -0.001451 -0.003541 -In 13.17328 16.11277 1.47436 -0.001682 -0.002327 -0.003121 -In 16.09361 1.47334 13.16069 -0.000446 -0.000618 -0.00296 -In 13.16645 1.47681 16.09018 -0.000926 -0.001075 -0.001708 -In 1.47334 16.09361 13.16069 -0.000618 -0.000446 -0.00296 -In 1.47681 13.16645 16.09018 -0.001075 -0.000926 -0.001708 -In 4.39194 1.44904 1.46626 -0.000172 -0.000532 -0.004322 -In 1.44904 4.39194 1.46626 -0.000532 -0.000172 -0.004322 -In 1.45726 1.45726 4.40265 -0.001214 -0.001214 -0.003589 -In 16.10443 16.10443 16.09727 -0.002003 -0.002003 -0.002977 -In 16.09181 1.47096 1.46905 -0.000835 -0.000745 -0.00233 -In 1.47096 16.09181 1.46905 -0.000745 -0.000835 -0.00233 -In 1.46245 1.46245 16.0935 -0.000488 -0.000488 -0.003782 -P 11.50224 11.50224 9.01783 0.031675 0.031675 -0.018699 -P 11.48342 9.05914 11.54991 0.026587 -0.024709 0.014091 -P 9.05914 11.48342 11.54991 -0.024709 0.026587 0.014091 -P 11.63825 8.80745 5.92943 0.012373 0.007473 0.002215 -P 11.52697 6.05849 8.73884 0.01919 0.006697 0.01812 -P 8.80745 11.63825 5.92943 0.007473 0.012373 0.002215 -P 8.82375 5.8929 11.72226 0.011943 0.003597 0.00486 -P 6.05849 11.52697 8.73884 0.006697 0.01919 0.01812 -P 5.8929 8.82375 11.72226 0.003597 0.011943 0.00486 -P 8.76998 5.90427 5.86918 -0.005421 -0.009945 -0.004312 -P 5.90427 8.76998 5.86918 -0.009945 -0.005421 -0.004312 -P 5.83303 5.83303 8.73225 -0.004498 -0.004498 -0.004278 -P 14.58665 8.81359 8.78602 -0.009785 -0.009803 0.019393 -P 8.81359 14.58665 8.78602 -0.009803 -0.009785 0.019393 -P 8.7864 8.7864 14.65388 0.005194 0.005194 -0.020309 -P 8.78044 8.78044 2.94098 0.002086 0.002086 -0.004076 -P 8.77868 2.9355 8.78006 3.1e-5 2.4e-5 0.004001 -P 2.9355 8.77868 8.78006 2.4e-5 3.1e-5 0.004001 -P 14.61459 11.72216 11.70921 -0.004139 -0.008725 0.009063 -P 11.72216 14.61459 11.70921 -0.008725 -0.004139 0.009063 -P 11.72538 11.72538 14.64424 -0.003586 -0.003586 -0.012456 -P 14.59779 11.69805 5.88517 0.001332 -0.000747 0.004145 -P 11.69805 14.59779 5.88517 -0.000747 0.001332 0.004145 -P 14.5534 5.9304 11.65971 0.006787 -0.004659 0.011212 -P 11.68907 5.8956 14.59879 0.008827 -0.003656 0.005058 -P 5.9304 14.5534 11.65971 -0.004659 0.006787 0.011212 -P 5.8956 11.68907 14.59879 -0.003656 0.008827 0.005058 -P 14.60433 5.87926 5.87233 -1.3e-5 0.003306 0.00774 -P 11.71981 11.71981 2.91814 -0.002153 -0.002153 0.003856 -P 11.69532 2.96045 11.68319 0.002953 0.003832 0.004194 -P 5.87926 14.60433 5.87233 0.003306 -1.3e-5 0.00774 -P 5.85515 5.85515 14.63829 0.002328 0.002328 -0.002545 -P 2.96045 11.69532 11.68319 0.003832 0.002953 0.004194 -P 11.69933 5.87177 2.94011 0.000648 -0.00099 0.002531 -P 11.69207 2.95678 5.87511 0.000721 0.001964 0.001159 -P 5.87177 11.69933 2.94011 -0.00099 0.000648 0.002531 -P 2.95678 11.69207 5.87511 0.001964 0.000721 0.001159 -P 5.86379 2.93061 11.70312 8.1e-5 0.001445 0.000234 -P 2.93061 5.86379 11.70312 0.001445 8.1e-5 0.000234 -P 5.83177 5.83177 2.89357 0.002789 0.002789 0.003792 -P 5.84815 2.91769 5.84785 -0.00171 -0.002637 0.003272 -P 2.91769 5.84815 5.84785 -0.002637 -0.00171 0.003272 -P 14.60222 14.60222 8.79681 0.004673 0.004673 0.002548 -P 14.60257 8.8056 14.60425 0.005446 -0.006382 0.006313 -P 8.8056 14.60257 14.60425 -0.006382 0.005446 0.006313 -P 14.60469 8.78243 2.95845 0.005007 0.001662 0.001537 -P 14.5694 2.99203 8.76293 0.005166 0.004535 0.006953 -P 8.78243 14.60469 2.95845 0.001662 0.005007 0.001537 -P 8.78608 2.93258 14.62529 0.00131 0.002649 0.001864 -P 2.99203 14.5694 8.76293 0.004535 0.005166 0.006953 -P 2.93258 8.78608 14.62529 0.002649 0.00131 0.001864 -P 8.78177 2.93463 2.94138 -0.001426 -0.003535 -0.002434 -P 2.93463 8.78177 2.94138 -0.003535 -0.001426 -0.002434 -P 2.91969 2.91969 8.773 1.0e-5 1.0e-5 0.005673 -P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 -P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 -P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 -P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 -P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 -P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 -P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 -P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 -P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 -P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 -P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 -P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 -P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 -P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 -P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 -P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 -P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 -P 2.93527 14.6235 2.93334 0.000696 0.002669 0.002566 -P 2.92224 2.92224 14.6176 0.001233 0.001233 0.00425 -P 2.91599 2.91599 2.9229 0.002218 0.002218 0.004207 -P 0.00958 14.63116 11.69628 0.001112 0.001578 0.003317 -P 0.01122 11.71052 14.61904 -0.001501 -0.002229 0.004886 -P 14.63116 0.00958 11.69628 0.001578 0.001112 0.003317 -P 14.64985 11.71563 0.00302 -0.00035 -0.003237 -0.000677 -P 11.71052 0.01122 14.61904 -0.002229 -0.001501 0.004886 -P 11.71563 14.64985 0.00302 -0.003237 -0.00035 -0.000677 -P 0.00366 14.62574 5.86496 3.4e-5 0.001017 0.002514 -P 14.62574 0.00366 5.86496 0.001017 3.4e-5 0.002514 -P 17.5392 5.86668 14.61097 0.000951 4.2e-5 0.003689 -P 14.62484 5.86418 17.55835 0.002543 0.000362 0.000398 -P 0.0049 11.70297 2.94765 -0.000909 0.000526 0.000136 -P 5.86668 17.5392 14.61097 4.2e-5 0.000951 0.003689 -P 5.86418 14.62484 17.55835 0.000362 0.002543 0.000398 -P 11.70297 0.0049 2.94765 0.000526 -0.000909 0.000136 -P 17.53946 2.94802 11.68465 0.002849 0.001177 0.006908 -P 11.70082 2.94312 17.55559 0.003185 -0.001928 0.002775 -P 17.54346 5.85715 2.93318 0.002072 0.001326 0.002013 -P 2.94802 17.53946 11.68465 0.001177 0.002849 0.006908 -P 17.54702 2.93079 5.8589 0.00154 0.001074 0.004988 -P 2.94312 11.70082 17.55559 -0.001928 0.003185 0.002775 -P 5.85715 17.54346 2.93318 0.001326 0.002072 0.002013 -P 2.93079 17.54702 5.8589 0.001074 0.00154 0.004988 -P 5.85104 2.90837 17.54754 0.001357 0.001959 0.003957 -P 2.90837 5.85104 17.54754 0.001959 0.001357 0.003957 -P 17.54986 17.54986 8.77109 0.004191 0.004191 0.005459 -P 17.5471 8.78762 17.55956 0.003331 -0.003086 0.002668 -P 8.78762 17.5471 17.55956 -0.003086 0.003331 0.002668 -P 0.00369 0.00369 14.62135 0.002537 0.002537 0.004386 -P 0.01137 14.63373 17.55757 0.000866 0.001532 0.003269 -P 14.63373 0.01137 17.55757 0.001532 0.000866 0.003269 -P 17.56068 17.56068 2.92726 0.001807 0.001807 0.003714 -P 17.55312 2.92986 17.55377 0.002672 0.001704 0.004079 -P 2.92986 17.55312 17.55377 0.001704 0.002672 0.004079 From ac561095b12ac7636bcc569600fedefbaf9710e2 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 21:51:26 -0400 Subject: [PATCH 13/38] Change int* to tagint* --- examples/PACKAGES/pod/Ta/Ta_compute.pod | 21 +++++++--- examples/PACKAGES/pod/Ta/dump_dd | 25 ++++++++++++ examples/PACKAGES/pod/Ta/dump_ld | 25 ++++++++++++ examples/PACKAGES/pod/Ta/pod.gdd.dat | 50 ++++++++++++++++++++++++ examples/PACKAGES/pod/Ta/pod.ldd.dat | 52 ++++++++++++++++++++++++- examples/PACKAGES/pod/Ta/sample_ld.txt | 2 + src/ML-POD/compute_pod_atom.cpp | 3 +- src/ML-POD/compute_pod_atom.h | 2 +- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_global.h | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_pod_local.h | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/compute_podd_atom.h | 2 +- 14 files changed, 177 insertions(+), 15 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/dump_dd create mode 100644 examples/PACKAGES/pod/Ta/dump_ld create mode 100644 examples/PACKAGES/pod/Ta/sample_ld.txt diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/Ta_compute.pod index 4886c846a5..d0b574991b 100644 --- a/examples/PACKAGES/pod/Ta/Ta_compute.pod +++ b/examples/PACKAGES/pod/Ta/Ta_compute.pod @@ -3,7 +3,7 @@ # initialize simulation variable nsteps index 0 -variable nrep equal 1 +variable nrep equal 2 variable a equal 2.0 units metal @@ -30,12 +30,23 @@ variable rcutfac equal 6.0 pair_style zero ${rcutfac} pair_coeff * * -# calculate global POD descriptors and their derivatives -compute gdd all pod/gdd Ta_param.pod "" "" C C +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta +compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta + +# set up compute snap generating global array + +compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -# calculate per-atom POD descriptors and their derivatives -compute ldd all pod/ldd Ta_param.pod "" "" C C +compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector +dump mydump_ld all custom 1000 dump_ld id c_ld[*] +dump mydump_dd all custom 1000 dump_dd id c_dd[*] +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt + +run ${nsteps} diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd new file mode 100644 index 0000000000..a0b3e47342 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/dump_dd @@ -0,0 +1,25 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] 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c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] c_dd[2929] c_dd[2930] c_dd[2931] c_dd[2932] c_dd[2933] c_dd[2934] c_dd[2935] c_dd[2936] c_dd[2937] c_dd[2938] c_dd[2939] c_dd[2940] c_dd[2941] c_dd[2942] c_dd[2943] c_dd[2944] c_dd[2945] c_dd[2946] c_dd[2947] c_dd[2948] c_dd[2949] c_dd[2950] c_dd[2951] c_dd[2952] c_dd[2953] c_dd[2954] c_dd[2955] c_dd[2956] c_dd[2957] c_dd[2958] c_dd[2959] c_dd[2960] c_dd[2961] c_dd[2962] c_dd[2963] c_dd[2964] c_dd[2965] c_dd[2966] c_dd[2967] c_dd[2968] c_dd[2969] c_dd[2970] c_dd[2971] c_dd[2972] c_dd[2973] c_dd[2974] c_dd[2975] c_dd[2976] c_dd[2977] c_dd[2978] c_dd[2979] c_dd[2980] c_dd[2981] c_dd[2982] c_dd[2983] c_dd[2984] c_dd[2985] c_dd[2986] c_dd[2987] c_dd[2988] c_dd[2989] c_dd[2990] c_dd[2991] c_dd[2992] c_dd[2993] c_dd[2994] c_dd[2995] c_dd[2996] c_dd[2997] c_dd[2998] c_dd[2999] c_dd[3000] c_dd[3001] 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c_dd[3639] c_dd[3640] c_dd[3641] c_dd[3642] c_dd[3643] c_dd[3644] c_dd[3645] c_dd[3646] c_dd[3647] c_dd[3648] c_dd[3649] c_dd[3650] c_dd[3651] c_dd[3652] c_dd[3653] c_dd[3654] c_dd[3655] c_dd[3656] c_dd[3657] c_dd[3658] c_dd[3659] c_dd[3660] c_dd[3661] c_dd[3662] c_dd[3663] c_dd[3664] c_dd[3665] c_dd[3666] c_dd[3667] c_dd[3668] c_dd[3669] c_dd[3670] c_dd[3671] c_dd[3672] c_dd[3673] c_dd[3674] c_dd[3675] c_dd[3676] c_dd[3677] c_dd[3678] c_dd[3679] c_dd[3680] c_dd[3681] c_dd[3682] c_dd[3683] c_dd[3684] c_dd[3685] c_dd[3686] c_dd[3687] c_dd[3688] c_dd[3689] c_dd[3690] c_dd[3691] c_dd[3692] c_dd[3693] c_dd[3694] c_dd[3695] c_dd[3696] c_dd[3697] c_dd[3698] c_dd[3699] c_dd[3700] c_dd[3701] c_dd[3702] c_dd[3703] c_dd[3704] c_dd[3705] c_dd[3706] c_dd[3707] c_dd[3708] c_dd[3709] c_dd[3710] c_dd[3711] c_dd[3712] c_dd[3713] c_dd[3714] c_dd[3715] c_dd[3716] c_dd[3717] c_dd[3718] c_dd[3719] c_dd[3720] c_dd[3721] c_dd[3722] c_dd[3723] c_dd[3724] c_dd[3725] c_dd[3726] c_dd[3727] c_dd[3728] c_dd[3729] c_dd[3730] c_dd[3731] c_dd[3732] c_dd[3733] c_dd[3734] c_dd[3735] c_dd[3736] c_dd[3737] c_dd[3738] c_dd[3739] c_dd[3740] c_dd[3741] c_dd[3742] c_dd[3743] c_dd[3744] c_dd[3745] c_dd[3746] c_dd[3747] c_dd[3748] c_dd[3749] c_dd[3750] c_dd[3751] c_dd[3752] c_dd[3753] c_dd[3754] c_dd[3755] c_dd[3756] c_dd[3757] c_dd[3758] c_dd[3759] c_dd[3760] c_dd[3761] c_dd[3762] c_dd[3763] c_dd[3764] c_dd[3765] c_dd[3766] c_dd[3767] c_dd[3768] c_dd[3769] c_dd[3770] c_dd[3771] c_dd[3772] c_dd[3773] c_dd[3774] c_dd[3775] c_dd[3776] c_dd[3777] c_dd[3778] c_dd[3779] c_dd[3780] c_dd[3781] c_dd[3782] c_dd[3783] c_dd[3784] c_dd[3785] c_dd[3786] c_dd[3787] c_dd[3788] c_dd[3789] c_dd[3790] c_dd[3791] c_dd[3792] c_dd[3793] c_dd[3794] c_dd[3795] c_dd[3796] c_dd[3797] c_dd[3798] c_dd[3799] c_dd[3800] c_dd[3801] c_dd[3802] c_dd[3803] c_dd[3804] c_dd[3805] c_dd[3806] c_dd[3807] c_dd[3808] c_dd[3809] c_dd[3810] c_dd[3811] c_dd[3812] c_dd[3813] c_dd[3814] c_dd[3815] c_dd[3816] c_dd[3817] c_dd[3818] c_dd[3819] c_dd[3820] c_dd[3821] c_dd[3822] c_dd[3823] c_dd[3824] c_dd[3825] c_dd[3826] c_dd[3827] c_dd[3828] c_dd[3829] c_dd[3830] c_dd[3831] c_dd[3832] c_dd[3833] c_dd[3834] c_dd[3835] c_dd[3836] c_dd[3837] c_dd[3838] c_dd[3839] c_dd[3840] c_dd[3841] c_dd[3842] c_dd[3843] c_dd[3844] c_dd[3845] c_dd[3846] c_dd[3847] c_dd[3848] c_dd[3849] c_dd[3850] c_dd[3851] c_dd[3852] c_dd[3853] c_dd[3854] c_dd[3855] c_dd[3856] c_dd[3857] c_dd[3858] c_dd[3859] c_dd[3860] c_dd[3861] c_dd[3862] c_dd[3863] c_dd[3864] c_dd[3865] c_dd[3866] c_dd[3867] c_dd[3868] c_dd[3869] c_dd[3870] c_dd[3871] c_dd[3872] c_dd[3873] c_dd[3874] c_dd[3875] c_dd[3876] c_dd[3877] c_dd[3878] c_dd[3879] c_dd[3880] c_dd[3881] c_dd[3882] c_dd[3883] c_dd[3884] c_dd[3885] c_dd[3886] c_dd[3887] c_dd[3888] c_dd[3889] c_dd[3890] c_dd[3891] c_dd[3892] c_dd[3893] c_dd[3894] c_dd[3895] c_dd[3896] c_dd[3897] c_dd[3898] c_dd[3899] c_dd[3900] c_dd[3901] c_dd[3902] c_dd[3903] c_dd[3904] c_dd[3905] c_dd[3906] c_dd[3907] c_dd[3908] c_dd[3909] c_dd[3910] c_dd[3911] 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c_dd[5459] c_dd[5460] c_dd[5461] c_dd[5462] c_dd[5463] c_dd[5464] c_dd[5465] c_dd[5466] c_dd[5467] c_dd[5468] c_dd[5469] c_dd[5470] c_dd[5471] c_dd[5472] c_dd[5473] c_dd[5474] c_dd[5475] c_dd[5476] c_dd[5477] c_dd[5478] c_dd[5479] c_dd[5480] c_dd[5481] c_dd[5482] c_dd[5483] c_dd[5484] c_dd[5485] c_dd[5486] c_dd[5487] c_dd[5488] c_dd[5489] c_dd[5490] c_dd[5491] c_dd[5492] c_dd[5493] c_dd[5494] c_dd[5495] c_dd[5496] c_dd[5497] c_dd[5498] c_dd[5499] c_dd[5500] c_dd[5501] c_dd[5502] c_dd[5503] c_dd[5504] c_dd[5505] c_dd[5506] c_dd[5507] c_dd[5508] c_dd[5509] c_dd[5510] c_dd[5511] c_dd[5512] c_dd[5513] c_dd[5514] c_dd[5515] c_dd[5516] c_dd[5517] c_dd[5518] c_dd[5519] c_dd[5520] c_dd[5521] c_dd[5522] c_dd[5523] c_dd[5524] c_dd[5525] c_dd[5526] c_dd[5527] c_dd[5528] c_dd[5529] c_dd[5530] c_dd[5531] c_dd[5532] c_dd[5533] c_dd[5534] c_dd[5535] c_dd[5536] c_dd[5537] c_dd[5538] c_dd[5539] c_dd[5540] c_dd[5541] c_dd[5542] c_dd[5543] c_dd[5544] c_dd[5545] c_dd[5546] c_dd[5547] c_dd[5548] c_dd[5549] c_dd[5550] c_dd[5551] c_dd[5552] c_dd[5553] c_dd[5554] c_dd[5555] c_dd[5556] c_dd[5557] c_dd[5558] c_dd[5559] c_dd[5560] c_dd[5561] c_dd[5562] c_dd[5563] c_dd[5564] c_dd[5565] c_dd[5566] c_dd[5567] c_dd[5568] c_dd[5569] c_dd[5570] c_dd[5571] c_dd[5572] c_dd[5573] c_dd[5574] c_dd[5575] c_dd[5576] c_dd[5577] c_dd[5578] c_dd[5579] c_dd[5580] c_dd[5581] c_dd[5582] c_dd[5583] c_dd[5584] c_dd[5585] c_dd[5586] c_dd[5587] c_dd[5588] c_dd[5589] c_dd[5590] c_dd[5591] c_dd[5592] c_dd[5593] c_dd[5594] c_dd[5595] c_dd[5596] c_dd[5597] c_dd[5598] c_dd[5599] c_dd[5600] c_dd[5601] c_dd[5602] c_dd[5603] c_dd[5604] c_dd[5605] c_dd[5606] c_dd[5607] c_dd[5608] c_dd[5609] c_dd[5610] c_dd[5611] c_dd[5612] c_dd[5613] c_dd[5614] c_dd[5615] c_dd[5616] c_dd[5617] c_dd[5618] c_dd[5619] c_dd[5620] c_dd[5621] c_dd[5622] c_dd[5623] c_dd[5624] c_dd[5625] c_dd[5626] c_dd[5627] c_dd[5628] c_dd[5629] c_dd[5630] c_dd[5631] c_dd[5632] c_dd[5633] c_dd[5634] c_dd[5635] c_dd[5636] c_dd[5637] c_dd[5638] c_dd[5639] c_dd[5640] c_dd[5641] c_dd[5642] c_dd[5643] c_dd[5644] c_dd[5645] c_dd[5646] c_dd[5647] c_dd[5648] c_dd[5649] c_dd[5650] c_dd[5651] c_dd[5652] c_dd[5653] c_dd[5654] c_dd[5655] c_dd[5656] c_dd[5657] c_dd[5658] c_dd[5659] c_dd[5660] c_dd[5661] c_dd[5662] c_dd[5663] c_dd[5664] c_dd[5665] c_dd[5666] c_dd[5667] c_dd[5668] c_dd[5669] c_dd[5670] c_dd[5671] c_dd[5672] c_dd[5673] c_dd[5674] c_dd[5675] c_dd[5676] c_dd[5677] c_dd[5678] c_dd[5679] c_dd[5680] c_dd[5681] c_dd[5682] c_dd[5683] c_dd[5684] c_dd[5685] c_dd[5686] c_dd[5687] c_dd[5688] c_dd[5689] c_dd[5690] c_dd[5691] c_dd[5692] c_dd[5693] c_dd[5694] c_dd[5695] c_dd[5696] c_dd[5697] c_dd[5698] c_dd[5699] c_dd[5700] c_dd[5701] c_dd[5702] c_dd[5703] c_dd[5704] c_dd[5705] c_dd[5706] c_dd[5707] c_dd[5708] c_dd[5709] c_dd[5710] c_dd[5711] c_dd[5712] c_dd[5713] c_dd[5714] c_dd[5715] c_dd[5716] c_dd[5717] c_dd[5718] c_dd[5719] c_dd[5720] c_dd[5721] c_dd[5722] c_dd[5723] c_dd[5724] c_dd[5725] c_dd[5726] c_dd[5727] c_dd[5728] c_dd[5729] c_dd[5730] c_dd[5731] c_dd[5732] c_dd[5733] c_dd[5734] c_dd[5735] c_dd[5736] c_dd[5737] c_dd[5738] c_dd[5739] c_dd[5740] c_dd[5741] c_dd[5742] c_dd[5743] c_dd[5744] c_dd[5745] c_dd[5746] c_dd[5747] c_dd[5748] c_dd[5749] c_dd[5750] c_dd[5751] c_dd[5752] c_dd[5753] c_dd[5754] c_dd[5755] c_dd[5756] c_dd[5757] c_dd[5758] c_dd[5759] c_dd[5760] c_dd[5761] c_dd[5762] c_dd[5763] c_dd[5764] c_dd[5765] c_dd[5766] c_dd[5767] c_dd[5768] c_dd[5769] c_dd[5770] c_dd[5771] c_dd[5772] c_dd[5773] c_dd[5774] c_dd[5775] c_dd[5776] c_dd[5777] c_dd[5778] c_dd[5779] c_dd[5780] c_dd[5781] c_dd[5782] c_dd[5783] c_dd[5784] c_dd[5785] c_dd[5786] c_dd[5787] c_dd[5788] c_dd[5789] c_dd[5790] c_dd[5791] c_dd[5792] c_dd[5793] c_dd[5794] c_dd[5795] c_dd[5796] c_dd[5797] c_dd[5798] c_dd[5799] c_dd[5800] c_dd[5801] c_dd[5802] c_dd[5803] c_dd[5804] c_dd[5805] c_dd[5806] c_dd[5807] c_dd[5808] c_dd[5809] c_dd[5810] c_dd[5811] c_dd[5812] c_dd[5813] c_dd[5814] c_dd[5815] c_dd[5816] c_dd[5817] c_dd[5818] c_dd[5819] c_dd[5820] c_dd[5821] c_dd[5822] c_dd[5823] c_dd[5824] c_dd[5825] c_dd[5826] c_dd[5827] c_dd[5828] c_dd[5829] c_dd[5830] c_dd[5831] c_dd[5832] c_dd[5833] c_dd[5834] c_dd[5835] c_dd[5836] c_dd[5837] c_dd[5838] c_dd[5839] c_dd[5840] c_dd[5841] c_dd[5842] c_dd[5843] c_dd[5844] c_dd[5845] c_dd[5846] c_dd[5847] c_dd[5848] c_dd[5849] c_dd[5850] c_dd[5851] c_dd[5852] c_dd[5853] c_dd[5854] c_dd[5855] c_dd[5856] +1 -0.43679 0.294102 -1.44465 -3.60627 -2.55203 2.63489 -7.72091 -0.886267 -2.59214 -0.467791 -1.58425 12.8473 0.0285327 4.05103 0.187059 2.30263 54.3339 -5.02402 17.6858 -1.53601 10.7939 -138.828 5.20241 -50.1022 1.86455 -32.8603 184.387 -1.89112 55.1367 -0.476081 30.7559 -102.573 -7.95559 -34.387 -2.82669 -4.26249 -2.70136 -11.5961 417.747 0.681588 134.313 0.194288 4.15498 0.234248 41.4511 -1530.6 89.5648 -503.002 30.1874 23.6899 30.1306 -163.411 -4010.5 88.4857 -1415.89 22.3616 20.6998 22.6519 -526.49 -1211.91 -2580.09 -0.419342 0.29912 -1.41619 -3.49501 -2.50352 2.56824 -7.46 -0.861668 -2.50461 -0.454718 -1.53083 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34.1059 25.9767 -131.47 -1151.59 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld new file mode 100644 index 0000000000..38ef4d6446 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/dump_ld @@ -0,0 +1,25 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122] +1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 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-7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 +6 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9 +7 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886 +8 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2 +9 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7 +10 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4 +11 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6 +12 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9 +13 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6 +14 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5 +15 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4 +16 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat index 90e8d11e27..4b9223da3a 100644 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -1,3 +1,53 @@ # Time-averaged data for fix gdd # TimeStep Number-of-rows # Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] +0 49 +1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 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0.746225 3.89231 1.56436 2.48475 -104.426 -0.564218 -34.9546 -0.0732405 -20.9391 96.7009 -1.10402 32.1984 3.85472 16.0385 212.859 35.9456 73.0221 23.8641 48.9853 -691.306 4.66673 -222.368 12.0544 -131.17 139.131 6.70324 48.8625 2.67885 14.1667 2.74118 17.9478 -3317.55 -12.6385 -1109.75 -4.4397 -2.35146 -4.28025 -372.561 -2534.68 6.73685 -849.36 9.92993 -87.5438 9.56696 -287.459 6069.16 735.203 2074.5 262.322 488.949 261.854 723.358 1587.98 -3442.89 0.598864 -2.43977 -2.62788 5.42005 9.93071 -0.515651 10.3569 0.724824 3.71974 1.51999 2.3765 -102.612 -0.54936 -34.3467 -0.0721601 -20.5759 93.0825 -1.07859 30.9904 3.74221 15.399 206.099 34.934 70.7079 23.191 47.4494 -675.045 4.52871 -217.174 11.7124 -128.119 133.556 6.51097 46.9303 2.60236 13.7649 2.66287 17.2543 -3248.47 -12.3049 -1086.63 -4.32229 -2.30647 -4.16719 -364.793 -2445.79 6.65182 -819.55 9.69071 -85.0042 9.33686 -277.365 5884.57 714.525 2011.47 254.936 475.166 254.488 701.411 1528.6 -3433.49 +43 0 -0.187934 -0.916268 -5.15774 -9.13225 -6.92901 13.1774 -3.50754 0.00185694 -1.05358 0.00309928 -0.508593 -37.5735 -0.280705 -13.243 -1.41193 -8.41695 184.736 -10.4059 59.8795 -10.4558 32.681 -339.865 21.8642 -107.885 6.52204 -62.9098 491.061 3.01704 170.048 2.32842 104.496 -49.8476 0.0285863 -15.4267 0.295337 0.161386 0.489561 -4.2584 -1166.96 -6.18515 -404.795 -2.23993 -30.3783 -2.43447 -145.94 -4904.7 178.348 -1607.2 64.8074 187.169 66.0397 -518.915 -9493.82 384.412 -3064.51 165.89 96.466 156.953 -948.828 -629.149 -4956.2 -0.159529 -0.833216 -5.0688 -8.83148 -6.83179 12.8432 -3.20948 0.00167864 -0.956836 0.00332635 -0.453584 -35.2911 -0.272116 -12.462 -1.37135 -7.93493 180.703 -10.1136 58.5852 -10.1613 31.999 -329.599 21.2705 -104.61 6.34956 -60.993 480.808 2.94103 166.454 2.27329 102.272 -46.7274 0.0264968 -14.4143 0.286614 0.15946 0.475567 -3.94184 -1107.9 -5.99667 -384.666 -2.17222 -29.5053 -2.36132 -138.922 -4790.6 173.317 -1569.99 62.9836 181.88 64.1811 -507.019 -9215.72 373.979 -2974.55 161.371 93.939 152.679 -920.829 -596.664 -4725.76 +44 0 0.921888 -2.33145 -1.11833 4.56128 9.9488 -1.55096 16.8734 0.817547 6.98593 1.23429 5.09493 -98.4955 1.87333 -29.9615 0.919611 -16.1511 54.2821 -11.0287 19.6672 -6.92195 12.5127 184.535 15.1568 70.4094 19.72 49.4844 -671.776 4.91075 -214.01 7.33722 -123.016 231.313 7.55142 89.3572 2.65954 11.4609 2.90306 38.0901 -3119.83 39.5004 -979.491 13.3382 18.8415 13.1412 -286.511 -1914.37 216.615 -668.312 72.5015 133.503 70.6383 -242.675 5580.11 322.046 2042.68 128.083 404.904 121.041 808.504 2814.51 -281.538 0.89418 -2.27088 -1.08228 4.4279 9.67709 -1.50899 16.3854 0.794388 6.78539 1.19962 4.94943 -95.8358 1.82164 -29.1546 0.894587 -15.7174 52.6655 -10.7251 19.0838 -6.7312 12.1423 179.239 14.7347 68.3953 19.1711 48.0728 -653.176 4.77665 -208.09 7.13364 -119.614 224.711 7.33771 86.816 2.58424 11.1392 2.82098 37.0121 -3034.52 38.4106 -952.731 12.9702 18.3294 12.7787 -278.699 -1858.84 210.656 -648.944 70.5053 129.826 68.6949 -235.653 5421.09 313.07 1984.56 124.51 393.623 117.664 785.561 2734.74 -280.557 +45 0 -1.16538 2.87891 0.725944 -8.59568 -12.8008 2.88587 -20.4992 -1.35002 -7.29857 -2.50051 -4.93172 122.003 -2.45937 40.1138 -3.2431 24.0148 -28.0664 -6.27802 -8.66658 -8.86565 -5.79438 -333.54 -26.7734 -118.433 -22.9631 -78.0003 862.926 -17.9503 283.261 -12.493 169.076 -271.165 -12.2203 -94.6315 -4.12754 -22.3819 -4.3625 -34.5326 3869.79 -51.6466 1278.82 -17.0978 -67.912 -17.0525 418.955 822.44 127.572 264.386 51.4326 178.627 41.73 83.1659 -9752.42 -566.134 -3407.41 -200.634 -484.969 -196.982 -1238.21 -3191.77 244.646 -1.11845 2.83455 0.667942 -8.32424 -12.5002 2.82599 -19.8055 -1.31188 -7.05416 -2.4302 -4.76943 119.358 -2.39113 39.248 -3.15308 23.4971 -26.4536 -6.09975 -8.14597 -8.6153 -5.46374 -323.637 -26.0223 -114.927 -22.3192 -75.6985 840.74 -17.4477 275.994 -12.143 164.744 -262.572 -11.8752 -91.647 -4.0109 -21.7526 -4.23925 -33.4533 3777.83 -50.2136 1248.48 -16.6234 -66.0273 -16.5794 409.056 781.347 123.938 250.915 49.9713 173.572 40.5415 78.7837 -9468.82 -550.252 -3308.46 -195.001 -471.371 -191.452 -1202.34 -3094.05 291.733 +46 0 -1.06026 2.37793 0.598864 -7.20594 -7.97636 1.87827 -18.7805 -1.75866 -7.26205 -1.66466 -5.07202 100.526 -1.77192 31.7568 -1.69059 17.8973 -24.049 -4.60234 -12.865 -3.13838 -8.67179 -276.244 -13.2179 -99.1082 -13.9404 -64.6211 538.321 -25.254 166.692 -13.545 95.6525 -249.95 -15.7853 -92.3372 -6.03402 -15.1772 -5.76252 -36.9659 3182.28 -37.165 1024.24 -12.2231 -35.1946 -12.2332 317.047 726.175 99.2051 337.621 25.8305 69.4464 31.4468 175.596 -7990.25 -301.488 -2811.39 -124.65 -304.076 -119.877 -1040.77 -2959.08 -519.863 -1.02213 2.33344 0.557738 -6.98707 -7.78798 1.84034 -18.1862 -1.70939 -7.03614 -1.61777 -4.91646 98.1822 -1.72291 31.0244 -1.64354 17.49 -22.8166 -4.47645 -12.3201 -3.05194 -8.3172 -268.221 -12.8431 -96.237 -13.5483 -62.7533 524.43 -24.5602 162.422 -13.1731 93.2142 -242.398 -15.3431 -89.5698 -5.865 -14.7498 -5.60109 -35.8719 3103.19 -36.1372 998.905 -11.885 -34.2154 -11.8949 309.283 693.218 96.48 323.99 25.1207 67.5243 30.5816 169.307 -7761.55 -292.958 -2731.01 -121.123 -295.527 -116.487 -1011.07 -2871.78 -474.405 +47 0 0.257587 -0.0524077 0.977368 -0.462516 -1.43512 1.19834 4.99604 0.823916 2.13336 -0.0405462 1.61319 -1.6428 0.974477 0.698962 0.179134 1.42402 -26.1187 7.16442 -8.18448 2.63598 -3.16706 -8.25264 -10.9565 -8.63874 3.42632 -7.2231 105.027 4.80134 25.9286 2.20855 13.2144 71.3025 7.42172 27.8802 2.48804 -0.078702 2.5307 12.021 -41.8676 20.9227 12.5875 7.5806 3.85603 7.33602 21.8389 394.742 -143.87 121.209 -42.9763 -55.0398 -43.5976 32.2539 32.5731 -198.804 -97.6039 -74.4848 64.9174 -63.1941 -108.953 895.879 2199.67 0.265049 -0.0147554 0.917397 -0.421344 -1.4565 1.18549 4.98539 0.801529 2.11712 -0.0390585 1.59453 -0.813304 0.947992 0.941179 0.174838 1.54216 -24.7389 6.97047 -7.73838 2.56492 -2.94491 -7.55167 -10.6482 -8.24184 3.33869 -6.92839 104.352 4.67879 25.9563 2.15589 13.2971 70.4474 7.21996 27.4836 2.42043 -0.0733591 2.46197 11.8148 -23.7318 20.3541 17.9031 7.37427 3.76356 7.13651 23.1259 370.548 -139.969 113.419 -41.8099 -53.5529 -42.4171 29.8746 39.3329 -193.222 -92.3443 -72.3951 63.2383 -61.4157 -105.08 880.9 2198.74 +48 0 0.475391 -1.24088 1.2483 9.77749 10.7609 -8.55574 7.64359 0.148293 2.46758 0.991401 1.62368 -54.1561 -0.104315 -18.6026 1.19127 -11.2091 -58.7194 14.7958 -18.0748 13.7899 -9.57594 353.247 16.2591 118.28 4.42785 73.8353 -760.552 -6.848 -250.759 -1.09071 -152.414 93.202 1.32441 30.3027 0.24538 8.7248 0.460736 9.59077 -1749.31 -2.55354 -595.213 -0.862281 24.8914 -0.793025 -206.284 2001.76 -296.008 636.599 -107.508 -281.815 -98.9463 190.695 9625.59 347.955 3226.97 119.582 127.593 112.676 1088.1 1010.77 -513.687 0.422526 -1.30663 1.30955 9.42604 10.6306 -8.37612 7.0917 0.143794 2.28554 0.963045 1.50983 -54.8179 -0.102107 -18.8091 1.15662 -11.3333 -59.0826 14.3821 -18.239 13.4001 -9.71381 342.05 15.7894 114.53 4.28484 71.5027 -745.566 -6.66617 -245.845 -1.07216 -149.417 87.7017 1.28417 28.4878 0.237387 8.4753 0.446735 8.99815 -1747.54 -2.49745 -594.311 -0.843265 24.1667 -0.776039 -205.781 1987.81 -287.738 632.833 -104.506 -273.853 -96.1811 190.057 9334.03 337.959 3129.21 116.142 123.687 109.433 1055.13 957.697 -657.872 +49 0 -0.106133 -0.46653 -1.8279 0.559921 2.2356 1.30906 -2.08681 -0.487149 -1.03853 -0.0599119 -0.472893 -20.6531 -1.62717 -8.40464 -1.36823 -5.25746 59.5761 -0.123292 20.6667 2.90984 12.5251 23.1381 10.8803 7.0888 3.77366 3.38156 -158.747 8.31945 -56.4196 7.93576 -35.8774 -29.9015 -4.07181 -12.9429 -1.40085 -0.369062 -1.35955 -6.33408 -678.506 -34.6884 -258.589 -11.6941 -29.2997 -11.4763 -108.044 -1386.86 4.56855 -481.681 1.35148 -59.8938 1.39933 -172.274 726.463 191.072 228.387 66.7842 66.1808 64.0363 64.6141 -376.277 -2791.81 -0.114828 -0.481842 -1.75514 0.520085 2.22066 1.26186 -2.13415 -0.473898 -1.04462 -0.0585875 -0.480722 -20.6989 -1.58231 -8.37791 -1.33102 -5.23559 57.5481 -0.123717 19.9679 2.82659 12.0995 22.0353 10.5808 6.73865 3.66774 3.19506 -156.063 8.08627 -55.4312 7.71253 -35.2301 -30.0249 -3.96128 -12.9 -1.36276 -0.36191 -1.32251 -6.26276 -673.23 -33.7321 -255.935 -11.3718 -28.5033 -11.1599 -106.556 -1342.03 4.50376 -466.197 1.33839 -58.1946 1.38207 -166.784 697.509 185.807 219.121 64.9476 64.3167 62.2751 61.8469 -374.477 -2764.72 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat index 9b8bcb4be4..bc06cf7c61 100644 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -1,3 +1,53 @@ # Time-averaged data for fix ldd # TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] c_ldd[977] c_ldd[978] c_ldd[979] c_ldd[980] c_ldd[981] c_ldd[982] c_ldd[983] c_ldd[984] c_ldd[985] c_ldd[986] c_ldd[987] c_ldd[988] c_ldd[989] c_ldd[990] c_ldd[991] c_ldd[992] c_ldd[993] c_ldd[994] c_ldd[995] c_ldd[996] c_ldd[997] c_ldd[998] c_ldd[999] c_ldd[1000] c_ldd[1001] c_ldd[1002] c_ldd[1003] c_ldd[1004] c_ldd[1005] c_ldd[1006] c_ldd[1007] c_ldd[1008] c_ldd[1009] c_ldd[1010] c_ldd[1011] c_ldd[1012] c_ldd[1013] c_ldd[1014] c_ldd[1015] c_ldd[1016] c_ldd[1017] c_ldd[1018] c_ldd[1019] c_ldd[1020] c_ldd[1021] c_ldd[1022] c_ldd[1023] c_ldd[1024] c_ldd[1025] c_ldd[1026] c_ldd[1027] c_ldd[1028] c_ldd[1029] c_ldd[1030] c_ldd[1031] c_ldd[1032] c_ldd[1033] c_ldd[1034] c_ldd[1035] c_ldd[1036] c_ldd[1037] c_ldd[1038] c_ldd[1039] c_ldd[1040] c_ldd[1041] c_ldd[1042] c_ldd[1043] c_ldd[1044] c_ldd[1045] c_ldd[1046] c_ldd[1047] c_ldd[1048] c_ldd[1049] c_ldd[1050] c_ldd[1051] c_ldd[1052] c_ldd[1053] c_ldd[1054] c_ldd[1055] c_ldd[1056] c_ldd[1057] c_ldd[1058] c_ldd[1059] c_ldd[1060] c_ldd[1061] c_ldd[1062] c_ldd[1063] c_ldd[1064] c_ldd[1065] c_ldd[1066] c_ldd[1067] c_ldd[1068] c_ldd[1069] c_ldd[1070] c_ldd[1071] c_ldd[1072] c_ldd[1073] c_ldd[1074] c_ldd[1075] c_ldd[1076] c_ldd[1077] c_ldd[1078] c_ldd[1079] c_ldd[1080] c_ldd[1081] c_ldd[1082] c_ldd[1083] c_ldd[1084] c_ldd[1085] c_ldd[1086] c_ldd[1087] c_ldd[1088] c_ldd[1089] c_ldd[1090] c_ldd[1091] c_ldd[1092] c_ldd[1093] c_ldd[1094] c_ldd[1095] c_ldd[1096] c_ldd[1097] c_ldd[1098] c_ldd[1099] c_ldd[1100] c_ldd[1101] c_ldd[1102] c_ldd[1103] c_ldd[1104] c_ldd[1105] c_ldd[1106] c_ldd[1107] c_ldd[1108] c_ldd[1109] c_ldd[1110] c_ldd[1111] c_ldd[1112] c_ldd[1113] c_ldd[1114] c_ldd[1115] c_ldd[1116] c_ldd[1117] c_ldd[1118] c_ldd[1119] c_ldd[1120] c_ldd[1121] c_ldd[1122] c_ldd[1123] c_ldd[1124] c_ldd[1125] c_ldd[1126] c_ldd[1127] c_ldd[1128] c_ldd[1129] c_ldd[1130] c_ldd[1131] c_ldd[1132] c_ldd[1133] c_ldd[1134] c_ldd[1135] c_ldd[1136] c_ldd[1137] c_ldd[1138] c_ldd[1139] c_ldd[1140] c_ldd[1141] c_ldd[1142] c_ldd[1143] c_ldd[1144] c_ldd[1145] c_ldd[1146] c_ldd[1147] c_ldd[1148] c_ldd[1149] c_ldd[1150] c_ldd[1151] c_ldd[1152] c_ldd[1153] c_ldd[1154] c_ldd[1155] c_ldd[1156] c_ldd[1157] c_ldd[1158] c_ldd[1159] c_ldd[1160] c_ldd[1161] c_ldd[1162] c_ldd[1163] c_ldd[1164] c_ldd[1165] c_ldd[1166] c_ldd[1167] c_ldd[1168] c_ldd[1169] c_ldd[1170] c_ldd[1171] c_ldd[1172] c_ldd[1173] c_ldd[1174] c_ldd[1175] c_ldd[1176] c_ldd[1177] c_ldd[1178] c_ldd[1179] c_ldd[1180] c_ldd[1181] c_ldd[1182] c_ldd[1183] c_ldd[1184] c_ldd[1185] c_ldd[1186] c_ldd[1187] c_ldd[1188] c_ldd[1189] c_ldd[1190] c_ldd[1191] c_ldd[1192] c_ldd[1193] c_ldd[1194] c_ldd[1195] c_ldd[1196] c_ldd[1197] c_ldd[1198] c_ldd[1199] c_ldd[1200] c_ldd[1201] c_ldd[1202] c_ldd[1203] c_ldd[1204] c_ldd[1205] c_ldd[1206] c_ldd[1207] c_ldd[1208] c_ldd[1209] c_ldd[1210] c_ldd[1211] c_ldd[1212] c_ldd[1213] c_ldd[1214] c_ldd[1215] c_ldd[1216] c_ldd[1217] c_ldd[1218] c_ldd[1219] c_ldd[1220] c_ldd[1221] c_ldd[1222] c_ldd[1223] c_ldd[1224] c_ldd[1225] c_ldd[1226] c_ldd[1227] c_ldd[1228] c_ldd[1229] c_ldd[1230] c_ldd[1231] c_ldd[1232] c_ldd[1233] c_ldd[1234] c_ldd[1235] c_ldd[1236] c_ldd[1237] c_ldd[1238] c_ldd[1239] c_ldd[1240] c_ldd[1241] c_ldd[1242] c_ldd[1243] c_ldd[1244] c_ldd[1245] c_ldd[1246] c_ldd[1247] c_ldd[1248] c_ldd[1249] c_ldd[1250] c_ldd[1251] c_ldd[1252] c_ldd[1253] c_ldd[1254] c_ldd[1255] c_ldd[1256] c_ldd[1257] c_ldd[1258] c_ldd[1259] c_ldd[1260] c_ldd[1261] c_ldd[1262] c_ldd[1263] c_ldd[1264] c_ldd[1265] c_ldd[1266] c_ldd[1267] c_ldd[1268] c_ldd[1269] c_ldd[1270] c_ldd[1271] c_ldd[1272] c_ldd[1273] c_ldd[1274] c_ldd[1275] c_ldd[1276] c_ldd[1277] c_ldd[1278] c_ldd[1279] c_ldd[1280] c_ldd[1281] c_ldd[1282] c_ldd[1283] c_ldd[1284] c_ldd[1285] c_ldd[1286] c_ldd[1287] c_ldd[1288] c_ldd[1289] c_ldd[1290] c_ldd[1291] c_ldd[1292] c_ldd[1293] c_ldd[1294] c_ldd[1295] c_ldd[1296] c_ldd[1297] c_ldd[1298] c_ldd[1299] c_ldd[1300] c_ldd[1301] c_ldd[1302] c_ldd[1303] c_ldd[1304] c_ldd[1305] c_ldd[1306] c_ldd[1307] c_ldd[1308] c_ldd[1309] c_ldd[1310] c_ldd[1311] c_ldd[1312] c_ldd[1313] c_ldd[1314] c_ldd[1315] c_ldd[1316] c_ldd[1317] c_ldd[1318] c_ldd[1319] c_ldd[1320] c_ldd[1321] c_ldd[1322] c_ldd[1323] c_ldd[1324] c_ldd[1325] c_ldd[1326] c_ldd[1327] c_ldd[1328] c_ldd[1329] c_ldd[1330] c_ldd[1331] c_ldd[1332] c_ldd[1333] c_ldd[1334] c_ldd[1335] c_ldd[1336] c_ldd[1337] c_ldd[1338] c_ldd[1339] c_ldd[1340] c_ldd[1341] c_ldd[1342] c_ldd[1343] c_ldd[1344] c_ldd[1345] c_ldd[1346] c_ldd[1347] c_ldd[1348] c_ldd[1349] c_ldd[1350] c_ldd[1351] c_ldd[1352] c_ldd[1353] c_ldd[1354] c_ldd[1355] c_ldd[1356] c_ldd[1357] c_ldd[1358] c_ldd[1359] c_ldd[1360] c_ldd[1361] c_ldd[1362] c_ldd[1363] c_ldd[1364] c_ldd[1365] c_ldd[1366] c_ldd[1367] c_ldd[1368] c_ldd[1369] c_ldd[1370] c_ldd[1371] c_ldd[1372] c_ldd[1373] c_ldd[1374] c_ldd[1375] c_ldd[1376] c_ldd[1377] c_ldd[1378] c_ldd[1379] c_ldd[1380] c_ldd[1381] c_ldd[1382] c_ldd[1383] c_ldd[1384] c_ldd[1385] c_ldd[1386] c_ldd[1387] c_ldd[1388] c_ldd[1389] c_ldd[1390] c_ldd[1391] c_ldd[1392] c_ldd[1393] c_ldd[1394] c_ldd[1395] c_ldd[1396] c_ldd[1397] c_ldd[1398] c_ldd[1399] c_ldd[1400] c_ldd[1401] c_ldd[1402] c_ldd[1403] c_ldd[1404] c_ldd[1405] c_ldd[1406] c_ldd[1407] c_ldd[1408] c_ldd[1409] c_ldd[1410] c_ldd[1411] c_ldd[1412] c_ldd[1413] c_ldd[1414] c_ldd[1415] c_ldd[1416] c_ldd[1417] c_ldd[1418] c_ldd[1419] c_ldd[1420] c_ldd[1421] c_ldd[1422] c_ldd[1423] c_ldd[1424] c_ldd[1425] c_ldd[1426] c_ldd[1427] c_ldd[1428] c_ldd[1429] c_ldd[1430] c_ldd[1431] c_ldd[1432] c_ldd[1433] c_ldd[1434] c_ldd[1435] c_ldd[1436] c_ldd[1437] c_ldd[1438] c_ldd[1439] c_ldd[1440] c_ldd[1441] c_ldd[1442] c_ldd[1443] c_ldd[1444] c_ldd[1445] c_ldd[1446] c_ldd[1447] c_ldd[1448] c_ldd[1449] c_ldd[1450] c_ldd[1451] c_ldd[1452] c_ldd[1453] c_ldd[1454] c_ldd[1455] c_ldd[1456] c_ldd[1457] c_ldd[1458] c_ldd[1459] c_ldd[1460] c_ldd[1461] c_ldd[1462] c_ldd[1463] c_ldd[1464] c_ldd[1465] c_ldd[1466] c_ldd[1467] c_ldd[1468] c_ldd[1469] c_ldd[1470] c_ldd[1471] c_ldd[1472] c_ldd[1473] c_ldd[1474] c_ldd[1475] c_ldd[1476] c_ldd[1477] c_ldd[1478] c_ldd[1479] c_ldd[1480] c_ldd[1481] c_ldd[1482] c_ldd[1483] c_ldd[1484] c_ldd[1485] c_ldd[1486] c_ldd[1487] c_ldd[1488] c_ldd[1489] c_ldd[1490] c_ldd[1491] c_ldd[1492] c_ldd[1493] c_ldd[1494] c_ldd[1495] c_ldd[1496] c_ldd[1497] c_ldd[1498] c_ldd[1499] c_ldd[1500] c_ldd[1501] c_ldd[1502] c_ldd[1503] c_ldd[1504] c_ldd[1505] c_ldd[1506] c_ldd[1507] c_ldd[1508] c_ldd[1509] c_ldd[1510] c_ldd[1511] c_ldd[1512] c_ldd[1513] c_ldd[1514] c_ldd[1515] c_ldd[1516] c_ldd[1517] c_ldd[1518] c_ldd[1519] c_ldd[1520] c_ldd[1521] c_ldd[1522] c_ldd[1523] c_ldd[1524] c_ldd[1525] c_ldd[1526] c_ldd[1527] c_ldd[1528] c_ldd[1529] c_ldd[1530] c_ldd[1531] c_ldd[1532] c_ldd[1533] c_ldd[1534] c_ldd[1535] c_ldd[1536] c_ldd[1537] c_ldd[1538] c_ldd[1539] c_ldd[1540] c_ldd[1541] c_ldd[1542] c_ldd[1543] c_ldd[1544] c_ldd[1545] c_ldd[1546] c_ldd[1547] c_ldd[1548] c_ldd[1549] c_ldd[1550] c_ldd[1551] c_ldd[1552] c_ldd[1553] c_ldd[1554] c_ldd[1555] c_ldd[1556] c_ldd[1557] c_ldd[1558] c_ldd[1559] c_ldd[1560] c_ldd[1561] c_ldd[1562] c_ldd[1563] c_ldd[1564] c_ldd[1565] c_ldd[1566] c_ldd[1567] c_ldd[1568] c_ldd[1569] c_ldd[1570] c_ldd[1571] c_ldd[1572] c_ldd[1573] c_ldd[1574] c_ldd[1575] c_ldd[1576] c_ldd[1577] c_ldd[1578] c_ldd[1579] c_ldd[1580] c_ldd[1581] c_ldd[1582] c_ldd[1583] c_ldd[1584] c_ldd[1585] c_ldd[1586] c_ldd[1587] c_ldd[1588] c_ldd[1589] c_ldd[1590] c_ldd[1591] c_ldd[1592] c_ldd[1593] c_ldd[1594] c_ldd[1595] c_ldd[1596] c_ldd[1597] c_ldd[1598] c_ldd[1599] c_ldd[1600] c_ldd[1601] c_ldd[1602] c_ldd[1603] c_ldd[1604] c_ldd[1605] c_ldd[1606] c_ldd[1607] c_ldd[1608] c_ldd[1609] c_ldd[1610] c_ldd[1611] c_ldd[1612] c_ldd[1613] c_ldd[1614] c_ldd[1615] c_ldd[1616] c_ldd[1617] c_ldd[1618] c_ldd[1619] c_ldd[1620] c_ldd[1621] c_ldd[1622] c_ldd[1623] c_ldd[1624] c_ldd[1625] c_ldd[1626] c_ldd[1627] c_ldd[1628] c_ldd[1629] c_ldd[1630] c_ldd[1631] c_ldd[1632] c_ldd[1633] c_ldd[1634] c_ldd[1635] c_ldd[1636] c_ldd[1637] c_ldd[1638] c_ldd[1639] c_ldd[1640] c_ldd[1641] c_ldd[1642] c_ldd[1643] c_ldd[1644] c_ldd[1645] c_ldd[1646] c_ldd[1647] c_ldd[1648] c_ldd[1649] c_ldd[1650] c_ldd[1651] c_ldd[1652] c_ldd[1653] c_ldd[1654] c_ldd[1655] c_ldd[1656] c_ldd[1657] c_ldd[1658] c_ldd[1659] c_ldd[1660] c_ldd[1661] c_ldd[1662] c_ldd[1663] c_ldd[1664] c_ldd[1665] c_ldd[1666] c_ldd[1667] c_ldd[1668] c_ldd[1669] c_ldd[1670] c_ldd[1671] c_ldd[1672] c_ldd[1673] c_ldd[1674] c_ldd[1675] c_ldd[1676] c_ldd[1677] c_ldd[1678] c_ldd[1679] c_ldd[1680] c_ldd[1681] c_ldd[1682] c_ldd[1683] c_ldd[1684] c_ldd[1685] c_ldd[1686] c_ldd[1687] c_ldd[1688] c_ldd[1689] c_ldd[1690] c_ldd[1691] c_ldd[1692] c_ldd[1693] c_ldd[1694] c_ldd[1695] c_ldd[1696] c_ldd[1697] c_ldd[1698] c_ldd[1699] c_ldd[1700] c_ldd[1701] c_ldd[1702] c_ldd[1703] c_ldd[1704] c_ldd[1705] c_ldd[1706] c_ldd[1707] c_ldd[1708] c_ldd[1709] c_ldd[1710] c_ldd[1711] c_ldd[1712] c_ldd[1713] c_ldd[1714] c_ldd[1715] c_ldd[1716] c_ldd[1717] c_ldd[1718] c_ldd[1719] c_ldd[1720] c_ldd[1721] c_ldd[1722] c_ldd[1723] c_ldd[1724] c_ldd[1725] c_ldd[1726] c_ldd[1727] c_ldd[1728] c_ldd[1729] c_ldd[1730] c_ldd[1731] c_ldd[1732] c_ldd[1733] c_ldd[1734] c_ldd[1735] c_ldd[1736] c_ldd[1737] c_ldd[1738] c_ldd[1739] c_ldd[1740] c_ldd[1741] c_ldd[1742] c_ldd[1743] c_ldd[1744] c_ldd[1745] c_ldd[1746] c_ldd[1747] c_ldd[1748] c_ldd[1749] c_ldd[1750] c_ldd[1751] c_ldd[1752] c_ldd[1753] c_ldd[1754] c_ldd[1755] c_ldd[1756] c_ldd[1757] c_ldd[1758] c_ldd[1759] c_ldd[1760] c_ldd[1761] c_ldd[1762] c_ldd[1763] c_ldd[1764] c_ldd[1765] c_ldd[1766] c_ldd[1767] c_ldd[1768] c_ldd[1769] c_ldd[1770] c_ldd[1771] c_ldd[1772] c_ldd[1773] c_ldd[1774] c_ldd[1775] c_ldd[1776] c_ldd[1777] c_ldd[1778] c_ldd[1779] c_ldd[1780] c_ldd[1781] c_ldd[1782] c_ldd[1783] c_ldd[1784] c_ldd[1785] c_ldd[1786] c_ldd[1787] c_ldd[1788] c_ldd[1789] c_ldd[1790] c_ldd[1791] c_ldd[1792] c_ldd[1793] c_ldd[1794] c_ldd[1795] c_ldd[1796] c_ldd[1797] c_ldd[1798] c_ldd[1799] c_ldd[1800] c_ldd[1801] c_ldd[1802] c_ldd[1803] c_ldd[1804] c_ldd[1805] c_ldd[1806] c_ldd[1807] c_ldd[1808] c_ldd[1809] c_ldd[1810] c_ldd[1811] c_ldd[1812] c_ldd[1813] c_ldd[1814] c_ldd[1815] c_ldd[1816] c_ldd[1817] c_ldd[1818] c_ldd[1819] c_ldd[1820] c_ldd[1821] c_ldd[1822] c_ldd[1823] c_ldd[1824] c_ldd[1825] c_ldd[1826] c_ldd[1827] c_ldd[1828] c_ldd[1829] c_ldd[1830] c_ldd[1831] c_ldd[1832] c_ldd[1833] c_ldd[1834] c_ldd[1835] c_ldd[1836] c_ldd[1837] c_ldd[1838] c_ldd[1839] c_ldd[1840] c_ldd[1841] c_ldd[1842] c_ldd[1843] c_ldd[1844] c_ldd[1845] c_ldd[1846] c_ldd[1847] c_ldd[1848] c_ldd[1849] c_ldd[1850] c_ldd[1851] c_ldd[1852] c_ldd[1853] c_ldd[1854] c_ldd[1855] c_ldd[1856] c_ldd[1857] c_ldd[1858] c_ldd[1859] c_ldd[1860] c_ldd[1861] c_ldd[1862] c_ldd[1863] c_ldd[1864] c_ldd[1865] c_ldd[1866] c_ldd[1867] c_ldd[1868] c_ldd[1869] c_ldd[1870] c_ldd[1871] c_ldd[1872] c_ldd[1873] c_ldd[1874] c_ldd[1875] c_ldd[1876] c_ldd[1877] c_ldd[1878] c_ldd[1879] c_ldd[1880] c_ldd[1881] c_ldd[1882] c_ldd[1883] c_ldd[1884] c_ldd[1885] c_ldd[1886] c_ldd[1887] c_ldd[1888] c_ldd[1889] c_ldd[1890] c_ldd[1891] c_ldd[1892] c_ldd[1893] c_ldd[1894] c_ldd[1895] c_ldd[1896] c_ldd[1897] c_ldd[1898] c_ldd[1899] c_ldd[1900] c_ldd[1901] c_ldd[1902] c_ldd[1903] c_ldd[1904] c_ldd[1905] c_ldd[1906] c_ldd[1907] c_ldd[1908] c_ldd[1909] c_ldd[1910] c_ldd[1911] c_ldd[1912] c_ldd[1913] c_ldd[1914] c_ldd[1915] c_ldd[1916] c_ldd[1917] c_ldd[1918] c_ldd[1919] c_ldd[1920] c_ldd[1921] c_ldd[1922] c_ldd[1923] c_ldd[1924] c_ldd[1925] c_ldd[1926] c_ldd[1927] c_ldd[1928] c_ldd[1929] c_ldd[1930] c_ldd[1931] c_ldd[1932] c_ldd[1933] c_ldd[1934] c_ldd[1935] c_ldd[1936] c_ldd[1937] c_ldd[1938] c_ldd[1939] c_ldd[1940] c_ldd[1941] c_ldd[1942] c_ldd[1943] c_ldd[1944] c_ldd[1945] c_ldd[1946] c_ldd[1947] c_ldd[1948] c_ldd[1949] c_ldd[1950] c_ldd[1951] c_ldd[1952] +0 49 +1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 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-31.4914 0.865868 -134.885 241.247 104.083 81.1057 38.8076 52.2144 35.0578 26.7712 -134.5 -1179.53 -0.054999 -0.235161 -0.88216 0.265243 1.10098 0.633122 -0.924342 -0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt new file mode 100644 index 0000000000..8383773dba --- /dev/null +++ b/examples/PACKAGES/pod/Ta/sample_ld.txt @@ -0,0 +1,2 @@ +# Fix print output for fix ldprint +0.134391735306588 diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 29a6dc060a..6cd544c0b5 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -216,8 +216,7 @@ double ComputePODAtom::memory_usage() return bytes; } - -void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h index d5e3149345..85c7b69e1e 100644 --- a/src/ML-POD/compute_pod_atom.h +++ b/src/ML-POD/compute_pod_atom.h @@ -32,7 +32,7 @@ class ComputePODAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index 9865cc9afc..330be8c020 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -217,7 +217,7 @@ double ComputePODGlobal::memory_usage() } -void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h index 2b946b4765..f6753811bb 100644 --- a/src/ML-POD/compute_pod_global.h +++ b/src/ML-POD/compute_pod_global.h @@ -32,7 +32,7 @@ class ComputePODGlobal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 6e524ba4e1..2c5c43d472 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -214,7 +214,7 @@ double ComputePODLocal::memory_usage() } -void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h index 706ffb72b3..93a7215c73 100644 --- a/src/ML-POD/compute_pod_local.h +++ b/src/ML-POD/compute_pod_local.h @@ -32,7 +32,7 @@ class ComputePODLocal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 96f6bdab05..617d2028da 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -213,7 +213,7 @@ double ComputePODDAtom::memory_usage() } -void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h index 43635cbf62..5320ce836f 100644 --- a/src/ML-POD/compute_podd_atom.h +++ b/src/ML-POD/compute_podd_atom.h @@ -32,7 +32,7 @@ class ComputePODDAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); From 5d6db7e434758f79a1ed6f38b947dd185ba2ed8e Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 22:39:27 -0400 Subject: [PATCH 14/38] allocate memory for work --- src/ML-POD/eapod.cpp | 5 +++-- src/ML-POD/fitpod_command.cpp | 11 ++--------- src/ML-POD/pair_pod.cpp | 2 +- 3 files changed, 6 insertions(+), 12 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2f56ccd8da..88ac797351 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2272,6 +2272,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) double *S = (double *) malloc(N*ns*sizeof(double)); double *Q = (double *) malloc(N*ns*sizeof(double)); double *A = (double *) malloc(ns*ns*sizeof(double)); + double *work = (double *) malloc(ns*ns*sizeof(double)); double *b = (double *) malloc(ns*sizeof(double)); // Generate the xij array @@ -2294,7 +2295,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) // Compute the eigenvectors and eigenvalues of A int lwork = ns * ns; // the length of the array work, lwork >= max(1,3*N-1) int info = 1; // = 0: successful exit - double work[ns*ns]; + //double work[ns*ns]; char chv = 'V'; char chu = 'U'; DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info); @@ -2331,7 +2332,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) } // Free temporary arrays - free(xij); free(S); free(A); free(b); free(Q); + free(xij); free(S); free(A); free(work); free(b); free(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 089b55d318..bd683ecb38 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1301,6 +1301,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); + double *work = (double *) malloc(Mdesc*Mdesc*sizeof(double)); double *b = (double *) malloc(Mdesc*sizeof(double)); double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); @@ -1334,12 +1335,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nElemAtomsCount[elem] = 0; } -// //std::cout<me, nElemAtoms[0], nElemAtoms[1]); -// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); -// printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); - MPI_Barrier(MPI_COMM_WORLD); // loop over each configuration in the data set @@ -1412,7 +1407,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) // Calculate eigenvalues and eigenvectors of A int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) int info = 1; // = 0: successful exit - double work[lwork]; DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); @@ -1454,8 +1448,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); MPI_Barrier(MPI_COMM_WORLD); } @@ -1468,6 +1460,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) free(basedescmatrix); free(pca); free(A); + free(work); free(b); free(clusterSizes); free(Lambda); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 9b79e82416..8833717ee7 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -981,7 +981,7 @@ void PairPOD::radialangularsum2(int Ni, int Nij) int start = numij[i]; int nj = numij[i+1]-start; - double sum[nelements]; + double sum[100]; for (int j=0; j Date: Tue, 21 May 2024 22:52:11 -0400 Subject: [PATCH 15/38] Initialize sum to zero --- src/KOKKOS/pair_pod_kokkos.cpp | 3 ++- src/ML-POD/pair_pod.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index dee4f7a03b..1106aac8b0 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -868,7 +868,8 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int start = l_numij(i); int nj = l_numij(i+1)-start; - double tm[10] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; + double tm[10]; + for (int j=0; j Date: Tue, 21 May 2024 23:39:49 -0400 Subject: [PATCH 16/38] replace malloc with memory->create --- src/ML-POD/eapod.cpp | 27 +++++++++++----- src/ML-POD/fitpod_command.cpp | 60 +++++++++++++++++++++-------------- 2 files changed, 55 insertions(+), 32 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 88ac797351..059b6612f2 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2267,14 +2267,20 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) { int ns = besseldegree*nbesselpars + inversedegree; - // Allocate memory for temporary arrays - double *xij = (double *) malloc(N*sizeof(double)); - double *S = (double *) malloc(N*ns*sizeof(double)); - double *Q = (double *) malloc(N*ns*sizeof(double)); - double *A = (double *) malloc(ns*ns*sizeof(double)); - double *work = (double *) malloc(ns*ns*sizeof(double)); - double *b = (double *) malloc(ns*sizeof(double)); + double *xij; + double *S; + double *Q; + double *A; + double *work; + double *b; + memory->create(xij, N, "eapod:xij"); + memory->create(S, N*ns, "eapod:S"); + memory->create(Q, N*ns, "eapod:Q"); + memory->create(A, ns*ns, "eapod:A"); + memory->create(work, ns*ns, "eapod:work"); + memory->create(b, ns, "eapod:ns"); + // Generate the xij array for (int i=0; idestroy(xij); + memory->destroy(S); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index bd683ecb38..9733ccd70d 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1298,18 +1298,30 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nTotalAtoms += data.num_atom[ci]; } - double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); - double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); - double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); - double *work = (double *) malloc(Mdesc*Mdesc*sizeof(double)); - double *b = (double *) malloc(Mdesc*sizeof(double)); - double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); - int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); - int *assignments = (int *) malloc(nAtoms*sizeof(int)); - int *nElemAtoms = (int *) malloc(nelements*sizeof(int)); - int *nElemAtomsCumSum = (int *) malloc((1+nelements)*sizeof(int)); - int *nElemAtomsCount = (int *) malloc(nelements*sizeof(int)); - + double *basedescmatrix; + double *pca; + double *A; + double *work; + double *b; + double *Lambda; + int *clusterSizes; + int *assignments; + int *nElemAtoms; + int *nElemAtomsCumSum; + int *nElemAtomsCount; + + memory->create(basedescmatrix, nAtoms*Mdesc, "fitpod:basedescmatrix"); + memory->create(pca, nAtoms*nComponents, "fitpod:pca"); + memory->create(A, Mdesc*Mdesc, "fitpod:A"); + memory->create(work, Mdesc*Mdesc, "fitpod:work"); + memory->create(b, Mdesc, "fitpod:b"); + memory->create(Lambda, Mdesc*nelements, "fitpod:Lambda"); + memory->create(clusterSizes, nClusters*nelements, "fitpod:clusterSizes"); + memory->create(assignments, nAtoms, "fitpod:assignments"); + memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); + memory->create(nElemAtomsCumSum, 1+nelements, "fitpod:nElemAtomsCumSum"); + memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); + char chn = 'N'; char cht = 'T'; char chv = 'V'; @@ -1456,18 +1468,18 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - - free(basedescmatrix); - free(pca); - free(A); - free(work); - free(b); - free(clusterSizes); - free(Lambda); - free(assignments); - free(nElemAtoms); - free(nElemAtomsCumSum); - free(nElemAtomsCount); + + memory->destroy(basedescmatrix); + memory->destroy(pca); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(clusterSizes); + memory->destroy(Lambda); + memory->destroy(assignments); + memory->destroy(nElemAtoms); + memory->destroy(nElemAtomsCumSum); + memory->destroy(nElemAtomsCount); if (comm->me == 0) utils::logmesg(lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); From f64193dfa4012a3b31fc6bbde1c943a6868ca9b6 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 23:42:52 -0400 Subject: [PATCH 17/38] fix whitespace --- src/ML-POD/eapod.cpp | 4 ++-- src/ML-POD/fitpod_command.cpp | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 059b6612f2..2a24cf4001 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2280,7 +2280,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) memory->create(A, ns*ns, "eapod:A"); memory->create(work, ns*ns, "eapod:work"); memory->create(b, ns, "eapod:ns"); - + // Generate the xij array for (int i=0; idestroy(A); memory->destroy(work); memory->destroy(b); - memory->destroy(Q); + memory->destroy(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 9733ccd70d..a45f053f31 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1309,7 +1309,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) int *nElemAtoms; int *nElemAtomsCumSum; int *nElemAtomsCount; - + memory->create(basedescmatrix, nAtoms*Mdesc, "fitpod:basedescmatrix"); memory->create(pca, nAtoms*nComponents, "fitpod:pca"); memory->create(A, Mdesc*Mdesc, "fitpod:A"); @@ -1321,7 +1321,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); memory->create(nElemAtomsCumSum, 1+nelements, "fitpod:nElemAtomsCumSum"); memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); - + char chn = 'N'; char cht = 'T'; char chv = 'V'; @@ -1468,7 +1468,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - + memory->destroy(basedescmatrix); memory->destroy(pca); memory->destroy(A); From c2e4ad220fac63ac8e5107da028fa1290aca1d07 Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 00:37:47 -0400 Subject: [PATCH 18/38] Update Ta example --- .../PACKAGES/pod/InP/InP_coefficients.pod | 912 ++-- examples/PACKAGES/pod/InP/InP_param.pod | 2 +- .../pod/InP/InP_training_analysis.pod | 3788 ++++++++--------- .../PACKAGES/pod/InP/InP_training_errors.pod | 40 +- examples/PACKAGES/pod/Ta/Ta_coeff.pod | 63 + examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 187 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 2 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 ++-- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/dump_dd | 34 +- examples/PACKAGES/pod/Ta/dump_ld | 34 +- examples/PACKAGES/pod/Ta/pod.gdd.dat | 100 +- examples/PACKAGES/pod/Ta/pod.ldd.dat | 100 +- examples/PACKAGES/pod/Ta/sample_ld.txt | 2 +- potentials/Ta_coeff.pod | 96 +- potentials/Ta_param.pod | 38 +- 16 files changed, 2944 insertions(+), 3206 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/Ta_coeff.pod diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod index b65b3c97ff..99a2124222 100644 --- a/examples/PACKAGES/pod/InP/InP_coefficients.pod +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -1,607 +1,305 @@ -POD_coefficients: 606 --4.353880 --569.757801 -171.407087 -5.175834 -20.389065 --14.486984 -2.842387 -181.497422 --52.852083 --19.641047 -29.114133 --18.685741 -4.044652 -2707.244273 --1659.121897 -2081.453142 -898.302857 --40.936729 --173.191417 -142.674213 --236.450956 --43.182267 -47.705871 --3.639044 --0.715250 -43.980363 --15.980578 --12.765502 -1.882444 --12.874930 --0.091434 -9.688785 -0.456761 --0.216471 -0.875778 -0.479463 --1.733657 --0.809105 -2246.939303 --796.632403 -1569.189686 -208.772699 --435.543500 --167.617745 -71.916055 --137.466071 --58.485480 --3.046731 -14.478503 --5.896386 -12.342933 -19.107020 -17.773489 --7.188699 -0.292483 -4.492098 --3.462265 --6.826046 -0.533339 -0.045203 --0.615798 -0.204026 -1.013724 --1012.510150 -720.505627 -1307.067234 --551.192421 --1185.540469 -116.140229 --49.491609 --150.159523 -14.508109 -75.774670 --16.363172 -2.683135 -22.861173 -5.555452 --0.675093 --7.407811 --1.269463 --1.676253 -1.032374 -0.349433 -0.054586 -0.356499 --0.393317 --0.922245 --0.372549 --251.329417 -19800.315497 --11704.942882 --30549.709468 --5.925039 --379.813904 -248.551023 -537.103076 --2.075419 --7.852100 -12.075486 -8.346518 --0.003235 --4.847699 -0.880412 -2.040167 --3468.223572 -3669.693920 --1964.175070 --12657.408057 -65.309374 --61.498303 -53.205391 -118.065264 -1.381644 --0.214198 -9.938566 --16.450010 --0.488479 --1.274454 --0.638095 -2.385749 --1872.004492 -826.405549 --5159.079471 --11091.983545 -27.992588 -5.515235 -108.104344 -208.698270 --0.358337 -3.477533 -5.404276 -6.942970 --0.937391 -0.393841 -1.410900 -0.598069 -1713.888366 -17.042518 --1323.892017 --3514.520689 --48.924784 -8.056253 -57.829754 -74.092426 --4.175711 -1.244184 -7.244570 -4.666629 --1.017175 --0.034619 --0.804835 --0.491847 -2076.286648 --817.851968 --255.141571 -125.193119 --64.604919 -8.990306 --226.970326 -64.018741 -23.788366 --8.571095 -28.654872 --4.979589 --3201.428380 --2862.585536 --8897.366509 --6982.832381 --3704.816553 -213.358312 -114.494786 -956.105496 -334.862777 -34.288190 -21.296070 -16.357371 --190.319124 -96.675073 -51.598502 --9.586576 -15.044282 -14.983154 --44.765974 -2.749501 --0.099304 --2.650238 --3.294383 -5.085412 -2.714032 --1176.390848 --12777.257508 -3915.835484 -4831.870637 -1848.565412 --22.845712 -470.663721 --34.911625 --188.321542 --89.260977 -30.279573 -166.351729 --96.956347 --65.221535 --8.051185 -5.118702 --45.026807 -23.185870 -19.801628 --3.173733 --1.028159 -3.175352 --2.974451 --0.557011 -4.309484 --1974.075200 --908.697855 -2228.875298 --3685.219189 --1960.558183 -178.860533 -43.439795 --169.324371 -281.240928 -192.278831 --16.071807 -9.770221 -9.099167 --8.885954 --20.102884 -5.420879 --1.675092 -2.862816 --5.322446 --0.552481 -0.132019 --0.464828 --0.129645 -2.075311 -1.160820 --6659.607989 --61206.755923 -47764.440148 -149442.644369 -125.021918 -1091.347382 --931.339191 --2340.365785 -9.052633 -13.169356 --46.711345 -31.165831 --1.641471 -12.904325 -1.631007 --21.646050 -1350.943089 -2715.640451 -6905.990102 -154578.884670 -30.318936 --60.272872 --256.612773 --1852.505300 -19.703379 --1.596467 --61.858740 -133.370118 --2.599994 -0.551033 -9.247247 --23.936011 --609.821451 -2193.648143 --5267.386284 -31680.044813 -82.231786 -44.737713 --42.236248 --259.025421 -15.191967 -18.163754 --28.828105 -50.515148 --0.431152 --1.336669 -4.587547 --6.689588 -2520.929336 -2503.090058 --3123.991069 -5386.677612 --42.256025 --102.766759 -15.200382 --58.060050 -0.068720 --9.731618 --6.493236 -6.021134 -0.252461 -1.248665 -1.696532 --2.522437 -3.264989 --315.016437 -79.221186 -36.064398 --53.586396 -28.884191 --6.258658 -1028.324604 --339.109185 --113.148659 -100.763937 --51.884621 -9.002415 -591.486864 --1528.717880 --2971.542388 -1122.761789 -4076.754047 --23.189208 -102.958393 -145.919218 --21.845642 --290.758999 --6.628497 -3.823337 -15.108325 --16.729973 -12.320515 -5.321802 --1.860619 -0.001953 -1.710869 --0.803192 --0.285328 -0.621627 --0.768990 --0.156139 -2.109943 --483.822014 --2501.132230 -2223.224966 --222.593398 --1880.715161 -69.882779 -203.341145 --234.981204 -50.561941 -204.386396 --8.956699 --9.463373 -31.204545 --16.874909 --31.212977 -2.918553 --4.639269 --2.832871 -5.266950 -4.902457 -0.073437 -1.232164 -1.857816 --1.491344 --2.863203 --1344.402518 --552.201844 -953.536211 --2468.954420 --2194.722352 -99.356708 --0.109806 --98.219251 -171.890652 -126.370959 --7.669179 -3.034547 -13.238207 --5.202354 -2.804777 -3.372557 -4.414937 --2.654326 -0.646493 -1.514731 --0.228539 -0.307335 -1.136392 --1.335666 --1.544832 --671.257954 --2178.263201 -938.021918 -5201.411474 --0.545138 -45.159168 -28.585211 --104.622880 --2.214960 -3.082660 -7.163004 --2.266873 -0.330807 -0.013223 -1.325595 -0.657805 -1082.129474 -5540.121229 --2749.782824 -6503.573600 --44.591348 --126.326530 -78.752901 --135.472911 --4.904901 --6.788913 -8.273125 --2.870320 -0.959972 --0.565639 --1.488184 -0.842999 -1013.975129 -7252.377151 --2862.958764 --287.721251 --27.987487 --202.638721 -61.453526 -14.846857 --2.163474 --19.191476 -2.243985 -0.790089 -0.971877 -0.044263 --0.633935 -2.035858 -2392.945529 -7597.708189 --2209.107200 -279.611209 --50.751317 --149.013821 -55.388326 -50.576749 --2.563916 --7.046209 -2.701327 -6.727281 -0.225433 --0.212804 -0.093455 -1.591369 -317.452669 --81.537261 --28.886285 -38.969287 --28.289468 -4.499332 -99.104082 --9.723707 --6.979562 -15.023138 --8.392346 -1.696058 -924.864277 --352.885958 --218.902413 -404.023411 --231.281008 --71.705977 -12.617602 --90.051822 --5.667891 -38.791060 -6.203774 -7.420037 -38.988881 --12.385742 --12.072751 -1.778259 --3.487429 --5.680342 -5.022144 -3.345880 -0.112414 -0.040182 --0.191232 --0.589157 --0.915771 --740.101561 -299.415657 -243.465528 --869.966355 -98.880531 -57.535667 --48.972621 --52.021589 -72.147348 -5.610766 --7.449943 -12.795378 -14.056759 --12.562494 --10.402848 -1.104407 --3.003663 --1.562844 -5.770761 -5.226767 --0.054843 -0.659843 -0.808003 --1.668805 --1.497390 -711.795659 -1150.710621 --1633.950390 --1472.273336 --350.223671 --74.280227 --46.062916 -132.669596 -87.286504 -17.357883 -11.360436 --14.872552 --13.440157 -4.778198 -4.603795 --2.289701 -4.027580 -2.657068 --2.459625 --2.425688 -0.006001 --0.328834 --0.807688 --0.144069 -0.463028 --1515.492557 --57.140017 -2200.726086 -1179.963916 -19.509504 -13.539028 -3.146058 --86.264868 --0.893696 -2.967342 -8.819992 --11.235022 -0.504319 --0.541901 --2.140775 -0.123051 -1534.572721 -546.439498 --1444.424864 --5459.323939 --52.454952 -2.219270 -76.918333 -88.002989 --6.500313 -1.773176 -11.330731 --0.328410 -0.823224 --1.019337 --1.133545 --0.208611 -2501.324907 -3545.715003 --4608.490130 -2923.155708 --37.981021 --49.641959 -89.134040 --32.647515 -0.496357 -1.676540 -2.419208 -3.122471 --0.954858 --0.733537 -0.793281 --1.504076 --2701.690060 --2248.982987 -5969.829579 --1168.494290 -63.809510 -21.732591 --123.940207 -25.411604 -4.532029 --3.357758 --5.109263 -0.202613 --0.339567 -0.932445 --0.052674 --0.099175 +POD_coefficients: 304 +-3.756145 +915.036866 +-370.882412 +-141.278301 +97.138781 +-59.237709 +9.978819 +87.208596 +-10.943366 +14.385053 +-2.245510 +0.779605 +-0.138280 +114.298377 +-2632.011029 +-868.138442 +-1038.222895 +2431.743008 +32.017366 +139.475051 +29.153383 +39.155395 +-190.025470 +-16.363070 +18.695245 +13.392082 +12.854322 +7.312343 +1.677312 +-9.236639 +-2.227022 +0.137983 +6.448134 +-0.385925 +0.271922 +0.111023 +-1.264504 +-0.711589 +449.854760 +-500.045121 +552.500656 +-1638.244872 +-1311.611130 +-24.759779 +-13.945572 +-40.076207 +44.683348 +35.947686 +-0.429545 +16.807084 +-1.941941 +26.120172 +28.548942 +-1.780324 +-1.908697 +4.280384 +-5.852357 +-11.518334 +0.285224 +0.210958 +-1.153268 +0.744728 +2.765199 +-365.496121 +892.171239 +616.372680 +-809.030655 +-241.620068 +60.340357 +-50.219786 +-89.380361 +47.696930 +12.385315 +-11.306362 +-0.466480 +20.909422 +0.768963 +-0.296904 +-1.434543 +0.089642 +-3.273495 +1.085592 +1.626779 +0.063424 +0.501701 +-0.025258 +-1.127260 +-0.619244 +-949.904565 +11176.190144 +1039.103002 +-8712.879364 +11.008960 +-193.378572 +-17.836786 +192.984704 +-1.222065 +0.201159 +-0.297412 +10.195036 +0.118129 +-2.486829 +0.340925 +0.180042 +2065.624906 +11899.375864 +-7133.587017 +-2959.770198 +-36.690872 +-156.658982 +112.895502 +64.058448 +-0.188397 +8.822332 +-2.515379 +0.832330 +-0.808753 +-3.112958 +2.172739 +1.683959 +-4.027398 +4130.481475 +-2196.808994 +-5640.599134 +2.087372 +-34.053571 +35.637344 +106.884760 +0.405356 +6.364494 +-0.010943 +2.712120 +-0.263886 +-0.604429 +0.790930 +1.092749 +593.962713 +-2784.978456 +-1100.822142 +4423.987389 +-20.026709 +47.243380 +34.800041 +-101.486918 +-1.912053 +-0.111203 +3.998776 +-2.767314 +-0.189513 +0.793266 +-0.405017 +-1.116336 +4.808794 +86.983293 +-10.892769 +14.418835 +-2.305344 +0.734975 +-0.098547 +170.986963 +-54.126259 +-23.641999 +28.157039 +-15.185617 +2.919836 +-185.863773 +-1165.677882 +-1256.875726 +1133.909756 +814.739845 +9.897580 +31.321870 +40.412014 +-39.204498 +-50.868499 +3.270285 +19.578595 +12.683223 +-13.441589 +2.022419 +1.483107 +-4.388036 +0.944609 +3.110019 +-2.163702 +0.160518 +-0.197697 +-1.121361 +1.024163 +2.077613 +-78.450943 +15.692224 +1379.698343 +-267.948371 +-631.505151 +0.762350 +-28.381520 +-104.314485 +40.729427 +54.966237 +4.535877 +13.738747 +2.994393 +-10.950840 +-4.058204 +1.099710 +-1.782475 +3.173624 +2.605025 +-1.835176 +0.063388 +0.124455 +-0.881478 +-0.703919 +0.712691 +-566.976235 +363.909387 +-300.511138 +-1421.595077 +-1083.269679 +45.549828 +-7.798361 +24.343595 +71.828237 +60.794350 +-2.099838 +-9.821252 +-6.487770 +9.427038 +6.384200 +-0.836024 +3.533183 +2.740755 +-3.602108 +-3.862687 +-0.122999 +-0.147077 +-0.378789 +-0.233067 +0.445734 +-237.616904 +442.987918 +2104.056672 +-2383.193967 +0.587597 +-6.358477 +-17.814333 +72.325027 +-0.422080 +1.198227 +3.257239 +6.944705 +0.255203 +-0.887544 +-0.316351 +0.345711 +-242.892910 +4329.457658 +535.051167 +-4571.445087 +-9.582037 +-62.988688 +20.312004 +169.640653 +-2.787728 +2.114743 +7.272359 +21.209930 +0.905021 +-1.154036 +-1.376331 +-1.148188 +129.323034 +5953.312757 +668.498367 +-83.936533 +3.423705 +-126.968122 +-14.921031 +41.788211 +1.416157 +-5.278275 +-0.463593 +8.009284 +0.030251 +-0.765059 +-0.826332 +0.103578 +147.352085 +4404.526083 +3775.205468 +-2328.163140 +-5.417580 +-107.432622 +-70.185215 +74.892287 +-0.424265 +-6.620156 +-2.180281 +5.588424 +-0.222489 +-0.435211 +0.034084 +0.388565 diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod index be5bf5a0f6..08d3cbd412 100644 --- a/examples/PACKAGES/pod/InP/InP_param.pod +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -11,7 +11,7 @@ rin 0.8 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod index 512f001d97..e02d1be0fc 100644 --- a/examples/PACKAGES/pod/InP/InP_training_analysis.pod +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -1,1932 +1,1932 @@ # Bulk.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 + 1 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 # EOS.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 - 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 - 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 - 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 - 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 - 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 - 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 - 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 0.007581533627 - 10 4 73.54481067 -16.85374202 -16.85354169 5.008274046e-05 0.04703258375 0.104282 0.009607789754 - 11 4 95.10547773 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32.68887063 0.004271864548 - 326 8 200.201625 -18.2513159 -18.25209125 9.691870135e-05 33.18599922 33.19261114 0.002641208237 - 327 8 200.201625 -18.26043223 -18.26131527 0.0001103799595 33.14784778 33.15470979 0.002717676319 - 328 8 200.201625 -18.23514519 -18.23576264 7.718160291e-05 33.27151073 33.28122576 0.003282380077 - 329 8 200.201625 -18.57756137 -18.57834149 9.751462257e-05 31.5787859 31.58679659 0.001724701459 - 330 8 200.201625 -18.08145847 -18.08078438 8.426136605e-05 33.9488133 33.96153029 0.003638381627 - 331 8 200.201625 -18.15407624 -18.1541524 9.520588764e-06 33.62574468 33.63615606 0.003303301212 - 332 8 200.201625 -18.80853667 -18.80812943 5.090530131e-05 30.67622126 30.66226658 0.002444640193 - 333 8 200.201625 -18.45813941 -18.45862654 6.089153727e-05 32.05533137 32.06781818 0.003926398951 - 334 8 200.201625 -18.7327459 -18.7335534 0.0001009373727 31.04647226 31.03524619 0.002884971121 - 335 8 200.201625 -18.75489767 -18.7539424 0.0001194089814 30.82351567 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0.05102014202 0.00512629644 + 850 216 5415.868678 -1045.590342 -1045.919343 0.001523153797 0.2154320509 0.03612120006 0.005027088157 + 851 216 5415.868678 -1045.590457 -1045.919359 0.001522694831 0.2116925704 0.02945396537 0.004959816538 + 852 216 5415.868678 -1045.590482 -1045.919408 0.001522803801 0.2109244047 0.01787469703 0.005033824487 + 853 216 5415.868678 -1045.590491 -1045.919437 0.001522899309 0.2106636201 0.01385266321 0.005124193707 # aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 854 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 855 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 856 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 857 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 858 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 - 859 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 - 860 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 - 861 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 - 862 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 - 863 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 - 864 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 865 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 866 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 867 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 868 216 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0.001984620491 0.7352771771 0.2784465482 0.0171560637 + 868 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 + 869 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 + 870 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 + 871 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 + 872 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 + 873 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 # iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 874 217 5415.868678 -1044.25563 -1044.368209 0.0005187979692 1.504213668 1.590246474 0.008494990556 - 875 217 5415.868678 -1044.301637 -1044.41869 0.0005394141899 0.3548887945 0.04093255819 0.009002040055 - 876 217 5415.868678 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5415.868678 -1044.917594 -1045.147154 0.001057876636 0.7990164255 0.272664719 0.015433689 + 903 217 5415.868678 -1044.920104 -1045.150105 0.001059912251 0.7910800365 0.1577057675 0.01537495497 + 904 217 5415.868678 -1044.921805 -1045.151247 0.001057335714 0.7908373699 0.1509006587 0.01545120428 + 905 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 906 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 + 907 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 + 908 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 + 909 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 + 910 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 911 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 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0.3863922592 0.5078419856 0.02171016302 - 1148 64 1604.70183 -309.8750118 -309.8258097 0.0007687836044 1.55271619 2.20380512 0.05011784282 - 1149 64 1604.70183 -309.8764077 -309.8275635 0.0007631913741 1.54633483 2.20431713 0.05091057754 - 1150 64 1604.70183 -309.8772896 -309.828368 0.0007644007942 1.533790028 2.20988047 0.05251740869 - 1151 64 1604.70183 -309.8770558 -309.8282987 0.0007618292895 1.541431938 2.205565897 0.05151548331 - 1152 64 1604.70183 -309.8777093 -309.8292816 0.0007566818361 1.538650243 2.200711234 0.05137007245 - 1153 64 1604.70183 -309.8796458 -309.8322164 0.0007410847213 1.530376912 2.185999735 0.05095057731 - 1154 64 1604.70183 -309.8835214 -309.8380237 0.0007109007105 1.513604984 2.156043025 0.05008854142 - 1155 64 1604.70183 -309.8911126 -309.8493878 0.0006519495995 1.48025854 2.094604659 0.04827445456 - 1156 64 1604.70183 -309.9057231 -309.8711276 0.0005405546291 1.413924708 1.974304378 0.04475694665 - 1157 64 1604.70183 -309.9326905 -309.9105879 0.0003453522359 1.282795104 1.739494388 0.03909586707 - 1158 64 1604.70183 -309.6050774 -309.6153095 0.0001598762135 0.3257813505 0.3247832504 0.01611071313 - 1159 64 1604.70183 -309.977415 -309.9735887 5.978652174e-05 1.031265328 1.308701431 0.03032882773 - 1160 64 1604.70183 -310.028986 -310.0361345 0.0001116954503 0.6689610598 0.8981766384 0.02505568215 - 1161 64 1604.70183 -310.0336342 -310.0386054 7.76754823e-05 0.6480090117 0.9679520871 0.02880439287 - 1162 64 1604.70183 -310.0434758 -310.0539583 0.0001637895501 0.5970450161 0.8749575048 0.02620802947 - 1163 64 1604.70183 -310.0668792 -310.0904039 0.0003675727105 0.4788929156 0.6430068668 0.01877273694 - 1164 64 1604.70183 -310.0862421 -310.1198924 0.000525786248 0.5088550562 0.6616123356 0.01917611005 - 1165 64 1604.70183 -310.0990403 -310.1379828 0.0006084773785 0.4233840646 0.4935629591 0.01240320014 - 1166 64 1604.70183 -310.1153545 -310.1566017 0.0006444876654 0.3651903406 0.5032513707 0.01669224071 - 1167 64 1604.70183 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0.004984637247 - 1177 64 1604.70183 -310.1423451 -310.1859591 0.000681468407 0.09510381105 0.08070849483 0.004954353439 - 1178 64 1604.70183 -310.1426755 -310.1863376 0.0006822197817 0.08681883465 0.04493171576 0.004778629152 - 1179 64 1604.70183 -310.1426646 -310.1863486 0.0006825631555 0.08549591387 0.03516103194 0.004652638368 - 1180 64 1604.70183 -309.6114216 -309.6188774 0.0001164969204 0.3058863063 0.2627178404 0.01430271499 - 1181 64 1604.70183 -310.1428018 -310.1864675 0.0006822769334 0.08372095498 0.025736163 0.00453725522 - 1182 64 1604.70183 -310.1428787 -310.1865067 0.0006816868825 0.08527991019 0.0378189683 0.00460568588 - 1183 64 1604.70183 -310.1429797 -310.1865935 0.0006814657391 0.08149725078 0.02376550031 0.00434850789 - 1184 64 1604.70183 -310.1430553 -310.1866387 0.0006809916862 0.07971445183 0.02528965919 0.004233622778 - 1185 64 1604.70183 -310.1431433 -310.1866817 0.0006802885 0.07595019666 0.01685182506 0.004121080076 - 1186 64 1604.70183 -310.143205 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1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 - 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 - 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 - 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 - 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 - 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 - 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 - 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 - 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 - 1205 64 1604.70183 -310.0612334 -310.0654337 6.562971778e-05 0.4022416306 0.11110601 0.02311160486 - 1206 64 1604.70183 -310.0609827 -310.0661409 8.059643951e-05 0.4044796404 0.0545589596 0.0227234083 - 1207 64 1604.70183 -310.060765 -310.066204 8.498441741e-05 0.4072248654 0.05988659423 0.02260929338 + 1136 64 1604.70183 -309.5939749 -309.5645615 0.0004595844058 1.042481962 1.174034422 0.04230934198 + 1137 64 1604.70183 -309.6874613 -309.6192877 0.001065213663 0.7106288561 0.2107551128 0.02879652225 + 1138 64 1604.70183 -309.7092957 -309.6178884 0.001428239714 0.8449996686 0.3533983686 0.02922896373 + 1139 64 1604.70183 -309.7578271 -309.6208873 0.002139684438 1.099469749 0.8490534251 0.03107201495 + 1140 64 1604.70183 -309.8528476 -309.7123879 0.002194683284 1.37279268 1.843144508 0.03966207599 + 1141 64 1604.70183 -309.7939091 -309.7689498 0.000389989035 1.65001414 2.44211318 0.071667575 + 1142 64 1604.70183 -309.8870529 -309.8072173 0.001247431644 1.410933438 2.164385201 0.05176980126 + 1143 64 1604.70183 -309.8611062 -309.8197081 0.0006468441883 1.487036798 2.255019865 0.06269289964 + 1144 64 1604.70183 -309.8811366 -309.8236384 0.0008984089001 1.435099033 2.203594228 0.05692002977 + 1145 64 1604.70183 -309.8809852 -309.8238835 0.0008922145475 1.435348376 2.20362982 0.05701200061 + 1146 64 1604.70183 -309.8805037 -309.8245826 0.000873766029 1.436237894 2.203531171 0.05726841126 + 1147 64 1604.70183 -309.6268622 -309.6085506 0.000286119352 0.7444745074 0.5078419856 0.02942035253 + 1148 64 1604.70183 -309.8794933 -309.8258097 0.0008388056284 1.437980235 2.20380512 0.05779115605 + 1149 64 1604.70183 -309.8769301 -309.8275635 0.0007713527711 1.442682302 2.20431713 0.05881236131 + 1150 64 1604.70183 -309.8698617 -309.828368 0.0006483385207 1.456639361 2.20988047 0.06076841279 + 1151 64 1604.70183 -309.8745659 -309.8282987 0.0007229249008 1.447218673 2.205565897 0.05956045903 + 1152 64 1604.70183 -309.8751502 -309.8292816 0.0007166965932 1.444468625 2.200711234 0.05942732844 + 1153 64 1604.70183 -309.876894 -309.8322164 0.0006980870326 1.436264194 2.185999735 0.05904323675 + 1154 64 1604.70183 -309.8803882 -309.8380237 0.0006619456023 1.419646393 2.156043025 0.05824731629 + 1155 64 1604.70183 -309.8872064 -309.8493878 0.0005909150198 1.386801415 2.094604659 0.05657607995 + 1156 64 1604.70183 -309.9002551 -309.8711276 0.0004551168635 1.322171922 1.974304378 0.05339947698 + 1157 64 1604.70183 -309.9240776 -309.9105879 0.0002107757394 1.19776339 1.739494388 0.04709599765 + 1158 64 1604.70183 -309.6353053 -309.6153095 0.0003124340142 0.6515553087 0.3247832504 0.0256553114 + 1159 64 1604.70183 -309.9624219 -309.9735887 0.0001744802149 0.9779995459 1.308701431 0.037387175 + 1160 64 1604.70183 -310.0017011 -310.0361345 0.0005380220477 0.7796196518 0.8981766384 0.02552330356 + 1161 64 1604.70183 -310.0036433 -310.0386054 0.0005462838527 0.8044175135 0.9679520871 0.02733703179 + 1162 64 1604.70183 -310.0147022 -310.0539583 0.0006133766872 0.7631750769 0.8749575048 0.02497782373 + 1163 64 1604.70183 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0.0006022333986 0.2066238608 0.0378189683 0.0110066539 + 1183 64 1604.70183 -310.1481849 -310.1865935 0.0006001338932 0.2013276347 0.02376550031 0.0110268911 + 1184 64 1604.70183 -310.1483978 -310.1866387 0.0005975145907 0.1965173334 0.02528965919 0.01112111085 + 1185 64 1604.70183 -310.1485247 -310.1866817 0.0005962046546 0.1944791722 0.01685182506 0.01104102169 + 1186 64 1604.70183 -310.1486108 -310.1866935 0.0005950416497 0.1933466436 0.02352505679 0.01109009851 + 1187 64 1604.70183 -309.6583744 -309.6208955 0.0005856069534 0.5397504393 0.1627840742 0.02637764289 + 1188 64 1604.70183 -309.6654669 -309.6203363 0.0007051655972 0.5676374975 0.1825192619 0.02582782848 + 1189 64 1604.70183 -309.6719257 -309.620892 0.0007974018076 0.6002586829 0.1336064543 0.0260690822 + 1190 64 1604.70183 -309.6806101 -309.6193699 0.0009568793986 0.6689305421 0.2090184596 0.02873655977 + 1191 64 1604.70183 -309.5605312 -310.0309165 0.007349769088 0.9967984799 0.8565470368 0.03475570827 + 1192 64 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0.0383699539 + 1202 64 1604.70183 -309.59541 -310.0618428 0.007288011917 0.6766241768 0.1650632833 0.03708462068 + 1203 64 1604.70183 -309.5977426 -310.0632792 0.007274008781 0.6640417246 0.1621634578 0.03569625237 + 1204 64 1604.70183 -309.5997339 -310.0647059 0.007265188474 0.6591233782 0.1048719784 0.03582841076 + 1205 64 1604.70183 -309.602011 -310.0654337 0.007240978769 0.6580053225 0.11110601 0.03612368852 + 1206 64 1604.70183 -309.6041829 -310.0661409 0.007218093489 0.6471700661 0.0545589596 0.03548022544 + 1207 64 1604.70183 -309.6048764 -310.066204 0.007208243064 0.6443892186 0.05988659423 0.03526912734 # s_aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1208 64 1604.70183 -306.8694252 -306.8765446 0.0001112410853 1.273677454 1.550741673 0.02661390837 - 1209 64 1604.70183 -306.9508516 -306.9635484 0.0001983869449 0.3618107772 0.08313926166 0.01943347518 - 1210 64 1604.70183 -306.9506918 -306.9641139 0.0002097204029 0.3582906755 0.04751845787 0.01877015744 - 1211 64 1604.70183 -306.9504625 -306.9642579 0.000215552235 0.3585307098 0.05885677407 0.01834079869 - 1212 64 1604.70183 -306.9502392 -306.9645616 0.000223788051 0.3587334733 0.03569772073 0.01804913211 - 1213 64 1604.70183 -306.9500406 -306.9646359 0.0002280516175 0.3600740981 0.04336334878 0.01805264112 - 1214 64 1604.70183 -306.9500291 -306.9647287 0.0002296815694 0.3608257155 0.02612272166 0.01824367202 - 1215 64 1604.70183 -306.9500044 -306.9647237 0.0002299896058 0.3613517522 0.03123046945 0.01827836317 - 1216 64 1604.70183 -306.9502832 -306.9647937 0.0002267265254 0.3588299785 0.01837334842 0.01837289166 - 1217 64 1604.70183 -306.950381 -306.9647952 0.000225221797 0.3581175156 0.02338071211 0.01842580699 - 1218 64 1604.70183 -306.9308239 -306.9489638 0.0002834350512 0.5700281496 0.4964505719 0.01439035785 - 1219 64 1604.70183 -306.9395181 -306.95465 0.0002364369684 0.4525532716 0.3360787319 0.01609072692 - 1220 64 1604.70183 -306.9443862 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1604.70183 -306.8860368 -306.9645616 0.001226950694 0.6673935665 0.03569772073 0.03741160522 + 1213 64 1604.70183 -306.8855875 -306.9646359 0.001235131461 0.6672982674 0.04336334878 0.03745596933 + 1214 64 1604.70183 -306.8855044 -306.9647287 0.001237879323 0.6642925966 0.02612272166 0.03766214156 + 1215 64 1604.70183 -306.8854596 -306.9647237 0.001238501405 0.6636461446 0.03123046945 0.03772618844 + 1216 64 1604.70183 -306.8853229 -306.9647937 0.00124173124 0.6625451406 0.01837334842 0.03767640172 + 1217 64 1604.70183 -306.8852402 -306.9647952 0.001243045871 0.6621981567 0.02338071211 0.03764984558 + 1218 64 1604.70183 -306.8636419 -306.9489638 0.00133315384 0.8586751615 0.4964505719 0.03180862124 + 1219 64 1604.70183 -306.8773691 -306.95465 0.001207514596 0.7196511533 0.3360787319 0.03519210689 + 1220 64 1604.70183 -306.8832502 -306.9587198 0.001179212158 0.6761323324 0.1913594238 0.0356272 + 1221 64 1604.70183 -306.887327 -306.9598374 0.001132975862 0.6517017364 0.1824304626 0.03608271186 + 1222 64 1604.70183 -306.8893942 -306.9613685 0.001124598956 0.6405257704 0.1314812763 0.03706073008 + 1223 64 1604.70183 -306.892665 -306.9618848 0.00108155889 0.6283523874 0.191630116 0.0400332208 + 1224 64 1604.70183 -306.8920247 -306.9622122 0.001096679517 0.6294900254 0.1490140669 0.03915852092 + 1225 64 1604.70183 -306.8905945 -306.9634019 0.001137615579 0.6415643672 0.07684625941 0.03832476246 # s_iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1226 65 1604.70183 -308.1308656 -307.9990581 0.002027808169 3.312358129 3.441754242 0.03974328903 - 1227 65 1604.70183 -308.4935077 -308.4144059 0.001216950455 0.2204746211 0.08997623964 0.01140787215 - 1228 65 1604.70183 -308.493964 -308.4146382 0.00122039707 0.2242597828 0.1092471882 0.0117793535 - 1229 65 1604.70183 -308.4946624 -308.4154013 0.001219402251 0.2216749387 0.06911367211 0.0112958167 - 1230 65 1604.70183 -308.4949721 -308.415618 0.00122083348 0.2263222867 0.08345509896 0.01117642419 - 1231 65 1604.70183 -308.4956655 -308.4161263 0.001223680138 0.2216498002 0.05432206118 0.01121938548 - 1232 65 1604.70183 -308.4959321 -308.4162335 0.001226132502 0.2225245932 0.06705929869 0.01146979478 - 1233 65 1604.70183 -308.4964861 -308.4165185 0.001230271527 0.2191140119 0.04128920457 0.01133223525 - 1234 65 1604.70183 -308.4965166 -308.41652 0.001230717188 0.2193697587 0.04492898089 0.0113556754 - 1235 65 1604.70183 -308.4969748 -308.4167061 0.001234902225 0.2186184326 0.03427145373 0.01127119188 - 1236 65 1604.70183 -308.497109 -308.4167327 0.001236558333 0.2193059385 0.04208936552 0.01127431555 - 1237 65 1604.70183 -308.4112135 -308.3156704 0.00146989468 0.8674572204 1.095651338 0.02566664461 - 1238 65 1604.70183 -308.4976901 -308.4169299 0.001242464643 0.2175999269 0.03151013935 0.01107750138 - 1239 65 1604.70183 -308.4978286 -308.416954 0.001244224368 0.2176249533 0.03865944535 0.01106188349 - 1240 65 1604.70183 -308.4985279 -308.4170952 0.001252810329 0.2144352857 0.0222460715 0.01104828823 - 1241 65 1604.70183 -308.4987972 -308.4171212 0.001256553643 0.2138024803 0.02719889895 0.01110933892 - 1242 65 1604.70183 -308.4992879 -308.4171286 0.001263989709 0.2090579699 0.0194709944 0.01102870742 - 1243 65 1604.70183 -308.4992127 -308.4171356 0.001262725255 0.209591013 0.01523572781 0.01100922781 - 1244 65 1604.70183 -308.4187415 -308.3230075 0.001472830751 0.8520356136 1.126599892 0.02668015716 - 1245 65 1604.70183 -308.4532514 -308.3701717 0.001278148597 0.5532575459 0.648593671 0.01694048704 - 1246 65 1604.70183 -308.4665046 -308.3853208 0.001248981955 0.5226857641 0.6385477863 0.01537473856 - 1247 65 1604.70183 -308.4811748 -308.4029863 0.001202899287 0.3495981949 0.3442512187 0.01168365309 - 1248 65 1604.70183 -308.4863462 -308.4075278 0.001212590428 0.337452666 0.3449502837 0.01285148809 - 1249 65 1604.70183 -308.4914541 -308.4127166 0.001211345595 0.2380927141 0.1481680844 0.01142475456 - 1250 65 1604.70183 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0.264032255 0.02043092322 # s_vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 - 1725 63 1604.70183 -300.9174195 -300.9042829 0.0002085173075 0.1593923513 0.03525655982 0.007697598142 - 1726 63 1604.70183 -300.9174584 -300.9042834 0.0002091260776 0.1590664293 0.0375543632 0.007675024251 - 1727 63 1604.70183 -300.91774 -300.9043871 0.0002119517829 0.1545375006 0.02279477012 0.007877604761 - 1728 63 1604.70183 -300.9179292 -300.9044126 0.0002145491977 0.1520651145 0.02889282738 0.008071067773 - 1729 63 1604.70183 -300.9180703 -300.9044777 0.0002157551921 0.1512814453 0.01859520366 0.008064848509 - 1730 63 1604.70183 -300.9181228 -300.9044856 0.0002164629143 0.1513791847 0.02383622137 0.008105781338 - 1731 63 1604.70183 -300.8935481 -300.8798081 0.0002180965908 0.3648971846 0.4768100719 0.01266566334 - 1732 63 1604.70183 -300.8996649 -300.8874447 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1604.70183 -300.8187428 -300.8329203 0.0002250386172 0.6686502903 0.7696926803 0.02893269853 + 1782 63 1604.70183 -300.9006619 -300.9039288 5.185672745e-05 0.3015432696 0.1959501679 0.01784173528 + 1783 63 1604.70183 -300.8971237 -300.9051255 0.0001270121064 0.303809588 0.0951464456 0.01720386272 + 1784 63 1604.70183 -300.8988926 -300.9054262 0.0001037068447 0.2993990047 0.06599897376 0.0164557093 + 1785 63 1604.70183 -300.9012472 -300.9053614 6.530530038e-05 0.2989043437 0.08283985757 0.01600689532 + 1786 63 1604.70183 -300.9028793 -300.9055698 4.270649414e-05 0.2962078677 0.06327067003 0.01571277994 + 1787 63 1604.70183 -300.9045315 -300.9054704 1.490341623e-05 0.2973136787 0.09085590033 0.01575197133 + 1788 63 1604.70183 -300.9063509 -300.9057429 9.649505339e-06 0.2884697106 0.06941819226 0.01541959587 + 1789 63 1604.70183 -300.9088679 -300.9057308 4.979484655e-05 0.2792901158 0.08288516362 0.01507821061 + 1790 63 1604.70183 -300.9124455 -300.9040208 0.0001337255897 0.2811941166 0.1928511178 0.01489305758 + 1791 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 + 1792 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 + 1793 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 + 1794 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 + 1795 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 + 1796 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 + 1797 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 + 1798 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 + 1799 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 + 1800 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 # s_vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 - 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 - 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 - 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 - 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 - 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 - 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 - 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 - 1809 62 1604.70183 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0.02036414153 - 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 - 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 - 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 - 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 - 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 - 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 - 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 - 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 - 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 - 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 - 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 - 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 - 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 - 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 - 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 - 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 - 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 - 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 - 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 - 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 - 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 - 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 - 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 - 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 - 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 - 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 - 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 - 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 - 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 - 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 - 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 - 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 - 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 - 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 - 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 - 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 - 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 - 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 - 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 - 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 - 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 - 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 - 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 - 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 - 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 - 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 - 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 + 1801 62 1604.70183 -294.967269 -294.8464567 0.001948585542 1.218594517 1.936865193 0.07018029793 + 1802 62 1604.70183 -295.0806436 -295.0536882 0.0004347645129 0.4790963373 0.08041896133 0.02586782233 + 1803 62 1604.70183 -295.0802926 -295.0537321 0.0004283959526 0.4769041746 0.07305595364 0.0258122895 + 1804 62 1604.70183 -295.0822803 -295.0540018 0.0004561052536 0.4827606062 0.04177577511 0.02617160781 + 1805 62 1604.70183 -295.0831152 -295.0539914 0.000469739054 0.4862781165 0.04851777377 0.02636293026 + 1806 62 1604.70183 -295.0847253 -295.0539856 0.0004958013462 0.4859136314 0.02910152903 0.02721655326 + 1807 62 1604.70183 -295.0851906 -295.053941 0.0005040246194 0.4862233145 0.03746575669 0.02747318556 + 1808 62 1604.70183 -295.086573 -295.053892 0.000527113189 0.4912871924 0.0277012169 0.02755718343 + 1809 62 1604.70183 -295.0874571 -295.0538036 0.0005427990155 0.4947365012 0.03202675709 0.02757966265 + 1810 62 1604.70183 -295.088283 -295.0537477 0.0005570205494 0.4985004953 0.02262651179 0.02774139402 + 1811 62 1604.70183 -295.0881959 -295.0537638 0.0005553555804 0.4980341751 0.01969124237 0.02772475653 + 1812 62 1604.70183 -295.029949 -294.970757 0.0009547111204 0.7396593226 0.805841392 0.04335307548 + 1813 62 1604.70183 -295.0386647 -294.9904052 0.0007783788295 0.6635536744 0.5736876726 0.03643231585 + 1814 62 1604.70183 -295.0444806 -295.005392 0.0006304616882 0.5736119942 0.4288010958 0.03344168028 + 1815 62 1604.70183 -295.0497502 -295.0199643 0.0004804185195 0.4468914738 0.4788589248 0.03319479855 + 1816 62 1604.70183 -295.051136 -295.0334233 0.0002856900303 0.4129207423 0.3523211178 0.02798731759 + 1817 62 1604.70183 -295.0579837 -295.0457463 0.0001973759741 0.4728624277 0.364632667 0.02226013541 + 1818 62 1604.70183 -295.0715446 -295.0529039 0.0003006558012 0.4519891411 0.1424499642 0.02461646586 + 1819 62 1604.70183 -295.0754716 -295.0528367 0.0003650790921 0.4598050135 0.1613427988 0.02601902778 + 1820 62 1604.70183 -295.6437398 -295.7667974 0.001984800094 1.10195924 1.241933429 0.07065151044 + 1821 62 1604.70183 -295.6584303 -295.8428527 0.002974554285 0.9059331848 0.06042308731 0.05397685964 + 1822 62 1604.70183 -295.6569524 -295.8430049 0.003000846568 0.9094526182 0.06690064222 0.05432289368 + 1823 62 1604.70183 -295.6564402 -295.8432599 0.003013219838 0.9086009059 0.03776811079 0.0541820023 + 1824 62 1604.70183 -295.6563652 -295.8432638 0.00301449326 0.9086703241 0.04101536582 0.054160884 + 1825 62 1604.70183 -295.6562995 -295.8433898 0.003017586444 0.9083231051 0.02632908316 0.05437986763 + 1826 62 1604.70183 -295.6561762 -295.8434206 0.003020072199 0.9084150115 0.03543869754 0.05456229908 + 1827 62 1604.70183 -295.6557949 -295.8435125 0.00302770382 0.9083325981 0.02411023484 0.05431542842 + 1828 62 1604.70183 -295.6555932 -295.8435306 0.003031248379 0.9083652396 0.03077112026 0.05419382015 + 1829 62 1604.70183 -295.6551991 -295.8436004 0.003038730433 0.9077359835 0.01562662785 0.05419804785 + 1830 62 1604.70183 -295.6550667 -295.8436057 0.003040951876 0.9075963678 0.01708384052 0.05421298074 + 1831 62 1604.70183 -295.664811 -295.8167845 0.002451186226 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0.001703291783 0.5410308342 0.1535920653 0.02886179522 + 1842 62 1604.70183 -295.1981934 -295.0897485 0.001749111136 0.5321531785 0.0919085924 0.02901535344 + 1843 62 1604.70183 -295.2007849 -295.0902028 0.001783582116 0.532304256 0.1148826245 0.02919725649 + 1844 62 1604.70183 -295.2038812 -295.0912372 0.001816838525 0.5270761059 0.07476920569 0.03063718524 + 1845 62 1604.70183 -295.2039131 -295.091241 0.001817292116 0.527025963 0.07566021039 0.03064604276 + 1846 62 1604.70183 -295.204813 -295.0919271 0.001820740937 0.5297851229 0.05720549079 0.03055329227 + 1847 62 1604.70183 -295.2056484 -295.0923212 0.001827857396 0.5355032484 0.08758261141 0.03054308123 + 1848 62 1604.70183 -295.2059688 -295.0928299 0.001824821084 0.5401128075 0.05949483075 0.03048975772 + 1849 62 1604.70183 -295.206207 -295.0932507 0.001821876287 0.5493670609 0.05423584132 0.03047803281 + 1850 62 1604.70183 -295.1209654 -294.981282 0.002252958946 0.8898122487 0.9234967041 0.04631784606 + 1851 62 1604.70183 -295.206517 -295.0935197 0.001822537848 0.5460892841 0.03621646964 0.03069408221 + 1852 62 1604.70183 -295.2068227 -295.0937106 0.001824389222 0.542734279 0.04645181891 0.03110991335 + 1853 62 1604.70183 -295.2068014 -295.0938805 0.001821305057 0.5422880565 0.03076074258 0.03089016668 + 1854 62 1604.70183 -295.2067649 -295.093914 0.001820176712 0.542349488 0.03399974318 0.0308065035 + 1855 62 1604.70183 -295.2065119 -295.0939969 0.001814759313 0.543187373 0.02214248645 0.03079271648 + 1856 62 1604.70183 -295.2062121 -295.0940078 0.001809746082 0.5444369555 0.03072664822 0.03075254079 + 1857 62 1604.70183 -295.2059957 -295.0940237 0.001805998915 0.5439567859 0.01965117363 0.03070015397 + 1858 62 1604.70183 -295.2058711 -295.0940064 0.001804268216 0.5438487704 0.02250610148 0.03064174839 + 1859 62 1604.70183 -295.1332539 -295.0077715 0.002023908989 0.8068517379 0.6723254144 0.04044205226 + 1860 62 1604.70183 -295.1436372 -295.0284846 0.001857301099 0.726806571 0.4990357282 0.03730447148 + 1861 62 1604.70183 -295.1525193 -295.0474413 0.001694807195 0.6685669915 0.5617965412 0.03668230527 + 1862 62 1604.70183 -295.160941 -295.0650615 0.00154644408 0.6192132424 0.3763318358 0.03169576028 + 1863 62 1604.70183 -295.1686478 -295.0746943 0.001515379458 0.6225193398 0.4005004763 0.02822363663 + 1864 62 1604.70183 -295.1809338 -295.083709 0.001568141897 0.5558481764 0.1971474907 0.02853811156 + 1865 62 1604.70183 -295.1849795 -295.0842832 0.001624134492 0.5478577009 0.2301211223 0.02973089184 # vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 - 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 - 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 - 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 - 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 - 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 - 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 - 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 - 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 - 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 + 1866 215 5415.868678 -1036.385721 -1036.518623 0.0006181454739 0.2431213524 0.1455333724 0.005585449743 + 1867 215 5415.868678 -1036.384954 -1036.524675 0.0006498644203 0.2141131974 0.04865629092 0.005298888018 + 1868 215 5415.868678 -1036.385739 -1036.519724 0.0006231862619 0.2350127249 0.1182395714 0.00558022234 + 1869 215 5415.868678 -1036.385501 -1036.521456 0.0006323449343 0.2251498173 0.1204748543 0.005807889219 + 1870 215 5415.868678 -1036.385252 -1036.521815 0.0006351761546 0.2258866846 0.1537923189 0.006003328822 + 1871 215 5415.868678 -1036.385021 -1036.522616 0.0006399752265 0.225564357 0.1181713349 0.00572996921 + 1872 215 5415.868678 -1036.384208 -1036.523741 0.0006489888967 0.2372052189 0.09590202083 0.005383629599 + 1873 215 5415.868678 -1036.384316 -1036.524159 0.0006504338837 0.2337800314 0.06651800554 0.005128097078 + 1874 215 5415.868678 -1036.384349 -1036.524443 0.0006516003837 0.2332401009 0.06506700127 0.00494223366 + 1875 215 5415.868678 -1036.3847 -1036.524643 0.0006508968539 0.2225426581 0.03789590619 0.005057773923 # vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 - 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 - 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 - 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 - 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 - 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 - 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 - 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 - 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 - 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 - 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 - 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 - 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 - 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 - 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 - 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 - 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 - 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 - 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 + 1876 214 5415.868678 -1030.597359 -1030.827092 0.001073518254 0.6568175171 0.3690492999 0.01630672492 + 1877 214 5415.868678 -1030.594649 -1030.831236 0.001105546444 0.6357718995 0.206246824 0.01610450328 + 1878 214 5415.868678 -1030.590741 -1030.832172 0.001128184383 0.6329547095 0.1753841469 0.01617135952 + 1879 214 5415.868678 -1030.586624 -1030.833731 0.001154706519 0.6228470048 0.1305811393 0.01575729283 + 1880 214 5415.868678 -1030.5743 -1030.835231 0.001219300603 0.6058601727 0.1712622619 0.01462310304 + 1881 214 5415.868678 -1030.577138 -1030.835309 0.001206406606 0.6078505168 0.1384739781 0.01490859397 + 1882 214 5415.868678 -1030.57304 -1030.836422 0.001230754402 0.5944787883 0.08661607918 0.01427945197 + 1883 214 5415.868678 -1031.088369 -1031.461821 0.001745104162 1.034423891 0.2826455022 0.02606354909 + 1884 214 5415.868678 -1031.091074 -1031.465067 0.001747630392 0.999907242 0.2065295166 0.02710930528 + 1885 214 5415.868678 -1031.09438 -1031.4678 0.001744953637 0.9485396147 0.2160317144 0.02943955409 + 1886 214 5415.868678 -1031.088647 -1031.470432 0.001784042903 0.9757802746 0.1228543654 0.02787469069 + 1887 214 5415.868678 -1031.081787 -1031.471654 0.001821808118 1.009795661 0.1258656337 0.02641011556 + 1888 214 5415.868678 -1031.080595 -1031.472689 0.001832216613 0.9991597099 0.07554789307 0.02736561953 + 1889 214 5415.868678 -1031.078947 -1031.473011 0.001841420411 0.9907377343 0.110225689 0.0284576654 + 1890 214 5415.868678 -1031.075049 -1031.4736 0.001862388367 1.000964753 0.07186162854 0.02803219963 + 1891 214 5415.868678 -1030.690705 -1030.838186 0.0006891613824 0.7780721378 0.4067819182 0.0168982804 + 1892 214 5415.868678 -1030.69026 -1030.843044 0.0007139420335 0.7445862609 0.2451309087 0.01688676811 + 1893 214 5415.868678 -1030.6877 -1030.844175 0.0007311904853 0.7279823462 0.2296418926 0.01780383939 + 1894 214 5415.868678 -1030.684575 -1030.846722 0.0007576954633 0.7177751475 0.1735900426 0.01718472416 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod index 6e8407f4d4..c07fbc06c9 100644 --- a/examples/PACKAGES/pod/InP/InP_training_errors.pod +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -2,26 +2,26 @@ -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- -Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 -EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 -Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 -Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 -aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 -aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 -aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 -iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 -iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 -s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 -s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 -s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 -s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 -s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 -s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 -s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 -s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 -vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 -vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- -All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod new file mode 100644 index 0000000000..936925d6b7 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -0,0 +1,63 @@ +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 4166546fa1..936925d6b7 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,124 +1,63 @@ -POD_coefficients: 123 --3.458751 -143.517314 --91.271784 --21.429012 -2.598161 -1.030864 -1.223820 --121.482397 -392.117907 -543.953048 --816.616650 --578.399889 -22.163370 --43.385671 --67.217034 -138.186103 -93.209528 --2.637263 -3.772121 -2.911027 --18.110203 --9.463577 --1.510057 -0.340007 -4.003655 -0.310931 --0.153950 -0.030718 --0.035877 --0.106800 -0.019145 -0.071654 --11.414721 -71.041854 --12.721979 --290.927292 -682.437227 --714.053484 -118.446067 --0.226263 --6.276665 --1.109522 -13.899872 --34.851630 -30.942571 --6.503493 -0.097540 --0.129073 --0.940310 -0.470152 --2.447252 -1.473115 -0.325069 -0.319285 -0.009253 --1.136040 --0.163554 --0.100805 -0.156693 -0.641712 -1.768564 -0.313210 --151.538292 -83.512311 -20.267898 --2.719152 -0.126556 -0.399734 -59.540773 --163.812047 -309.808672 -407.033341 --154.465736 --16.567161 -15.092770 --42.626942 --41.549925 -25.919013 -3.778613 -0.438276 -0.770035 --0.316432 --2.478113 -0.706317 -0.306337 -0.000070 -0.024458 --0.469368 --0.000600 --0.024069 --0.032836 -0.020040 --0.033612 --12.034484 -35.342518 -24.023859 -492.717052 --329.723884 --343.939088 --138.877619 -1.371539 -3.556454 -0.531160 --25.622499 -12.115168 -11.612835 -4.687699 -0.173446 -0.742106 -0.198527 --1.299577 -0.087882 --0.017498 --0.376770 --0.068883 -0.002445 -0.142343 --0.000518 --0.046867 --0.075770 --0.123717 --0.518992 --0.384554 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 83e482fceb..6924ac3e6c 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -11,7 +11,7 @@ rin 1.0 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 9d2f209c1f..b0a8243b11 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 - 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 - 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 - 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 - 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 - 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 - 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 - 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 - 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 + 1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832 + 2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315 + 3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337 + 4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165 + 5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353 + 6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965 + 7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957 + 8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961 + 9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 - 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 - 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 - 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 - 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 - 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 - 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 - 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 - 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 + 10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903 + 11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704 + 12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869 + 13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908 + 14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579 + 15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875 + 16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243 + 17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855 + 18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 - 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 - 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 - 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 - 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 - 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 - 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 - 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 - 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 + 19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343 + 20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513 + 21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852 + 22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934 + 23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093 + 24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334 + 25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209 + 26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893 + 27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 - 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 - 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 - 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 - 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 - 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 - 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 - 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 - 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 - 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 - 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 - 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 - 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 - 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 - 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 - 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 - 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 - 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 - 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 - 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 - 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 - 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 - 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 - 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 - 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 - 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 - 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 - 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 - 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 - 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 - 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 - 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 - 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 - 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 - 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 - 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 - 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 - 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 - 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 - 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 - 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 - 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 - 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 - 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 - 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 - 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 - 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 - 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 - 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 - 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 - 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 - 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 - 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 - 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 - 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 - 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 - 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 - 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 - 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 - 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 - 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 - 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 - 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 - 91 2 36.53215524 -23.69041038 -23.690097 0.0001566896488 0.000800819059 0.0008730234819 2.45509438e-05 - 92 2 36.28988463 -23.68821971 -23.688402 9.114491667e-05 0.0005973853662 0.000632180354 8.798849334e-06 - 93 2 36.330155 -23.68847499 -23.688669 9.700375974e-05 0.001027728106 0.001092474256 2.64442799e-05 - 94 2 36.65451876 -23.69119399 -23.690538 0.0003279952785 0.0007669956996 0.0008610145179 3.135704811e-05 - 95 2 36.46623662 -23.68991417 -23.689722 9.608645468e-05 0.0005705574359 0.0006251287867 1.358621926e-05 - 96 2 36.73431174 -23.69168283 -23.690581 0.0005509134731 6.323934582e-07 0 2.001035598e-07 - 97 2 36.34544239 -23.68858786 -23.688755 8.356963063e-05 0.0005883578628 0.0006251143895 9.471043776e-06 - 98 2 36.9736935 -23.69138149 -23.689312 0.001034745771 0.0007066329298 0.0008290597083 4.178668599e-05 - 99 2 36.24487417 -23.68726723 -23.687388 6.038705592e-05 0.001077440761 0.001120237475 1.747047954e-05 - 100 2 36.57555586 -23.6912365 -23.690664 0.0002862502209 0.0005537425337 0.0006109402589 1.351319675e-05 - 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 - 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 - 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 - 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 - 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 - 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 - 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 - 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 - 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 - 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 - 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 - 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 - 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 - 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 - 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 - 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 - 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 - 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 - 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 - 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 - 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 - 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 - 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 - 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 - 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 - 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 - 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 + 28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06 + 29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06 + 30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06 + 31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07 + 32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06 + 33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06 + 34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06 + 35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06 + 36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06 + 37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06 + 38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06 + 39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06 + 40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06 + 41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06 + 42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05 + 43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06 + 44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06 + 45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06 + 46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06 + 47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06 + 48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06 + 49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06 + 50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05 + 51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06 + 52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06 + 53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06 + 54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06 + 55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06 + 56 2 36.74034826 -23.687958 -23.690136 0.001088999378 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36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06 + 67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06 + 68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06 + 69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06 + 70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06 + 71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06 + 72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06 + 73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06 + 74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07 + 75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06 + 76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07 + 77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06 + 78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06 + 79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06 + 80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06 + 81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06 + 82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06 + 83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06 + 84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06 + 85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06 + 86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06 + 87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05 + 88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06 + 89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06 + 90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06 + 91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06 + 92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06 + 93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06 + 94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06 + 95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06 + 96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07 + 97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06 + 98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06 + 99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06 + 100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06 + 101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06 + 102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06 + 103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06 + 104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06 + 105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06 + 106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06 + 107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 0.0008209873728 0.0008390017878 6.251000245e-06 + 108 2 36.33025646 -23.68986236 -23.688764 0.0005491777774 0.0008888925985 0.0008910185183 2.17332635e-06 + 109 2 36.44122368 -23.68996666 -23.690011 2.216977164e-05 0.0006144987893 0.0006194287691 1.534217402e-06 + 110 2 36.25348342 -23.68951809 -23.687696 0.0009110453712 0.00106948221 0.001087589996 7.391851899e-06 + 111 2 36.69693588 -23.68894311 -23.691019 0.001037945304 0.0008428255952 0.0008540035129 4.290318122e-06 + 112 2 36.3425194 -23.69010839 -23.689025 0.0005416940188 6.441401309e-07 0 2.542974732e-07 + 113 2 36.51656499 -23.6893838 -23.689952 0.0002840998321 6.950152607e-07 0 2.727911313e-07 + 114 2 36.71447816 -23.68887269 -23.69061 0.0008686545341 0.0008467945855 0.0008580011655 4.176015257e-06 + 115 2 36.62519495 -23.68972206 -23.690595 0.0004364722545 0.0008643051678 0.0008680069124 1.566974163e-06 + 116 2 36.80154127 -23.68768352 -23.690231 0.001273737991 0.0005856460415 0.0005925892338 3.06485662e-06 + 117 2 36.77742539 -23.68818518 -23.690469 0.0011419116 0.000842615541 0.0008500294113 3.854363961e-06 + 118 2 36.50183296 -23.69003768 -23.690482 0.0002221616947 0.000866528807 0.0008740102974 3.157426634e-06 + 119 2 36.93568763 -23.68590485 -23.689613 0.001854074182 0.0008101552543 0.0008320192305 8.354516214e-06 + 120 2 36.23289183 -23.68971904 -23.687426 0.001146519954 0.00108025617 0.00109577735 6.360023182e-06 + 121 2 36.44295904 -23.68957777 -23.689562 7.887098224e-06 0.0006153253615 0.0006265237426 3.930028944e-06 + 122 2 36.59751671 -23.68979901 -23.6904 0.0003004968343 3.82089167e-07 0 1.551082178e-07 + 123 2 36.76766724 -23.68854201 -23.690561 0.001009494544 0.000589264154 0.0005982273815 3.926880128e-06 + 124 2 37.00025894 -23.68511902 -23.689107 0.001993990094 0.0007962791576 0.0008180073349 7.883394774e-06 + 125 2 36.58722353 -23.68944636 -23.690145 0.0003493219608 0.0008715131438 0.0008740766557 3.795931368e-06 + 126 2 36.79405605 -23.68800403 -23.690482 0.0012389853 0.000587415399 0.0005939983165 2.772075495e-06 + 127 2 36.45320348 -23.68995365 -23.689864 4.482387553e-05 0.0008821697844 0.0008860124153 2.264741356e-06 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.4365399 -46.437936 0.0003490253695 0.0006778763562 0.001265949446 0.0001709209414 - 129 4 74.26852111 -46.43873511 -46.438504 5.777717929e-05 0.0007503851359 0.001492549497 0.0001964708888 - 130 4 74.05957274 -46.43494258 -46.436378 0.0003588561295 0.0004091403196 0.000810592376 0.0001235186477 - 131 4 74.30647158 -46.43878572 -46.441551 0.0006913207875 0.0008401870557 0.001283675193 0.000117670841 - 132 4 73.40902276 -46.41981732 -46.416957 0.0007150811941 0.0007698794521 0.001186145859 0.0001183848728 - 133 4 74.1804881 -46.43741714 -46.440495 0.0007694653618 0.000764535615 0.001212440514 0.0001037058436 - 134 4 74.17596744 -46.43686048 -46.437972 0.0002778801153 0.001042376421 0.002358226452 0.0003211452935 - 135 4 74.73528136 -46.44278872 -46.44586 0.0007678201944 0.0009464853028 0.002033949852 0.0002884495696 - 136 4 74.0787509 -46.435261 -46.435744 0.000120750513 0.000701047998 0.001690849491 0.0002978199749 - 137 4 74.24609528 -46.43826893 -46.438209 1.498150614e-05 0.0006653291189 0.001160049999 0.0001204040155 - 138 4 73.73005434 -46.42836535 -46.42629 0.0005188370146 0.0004160879166 0.0005297018029 2.593986809e-05 - 139 4 74.33993289 -46.43949676 -46.443301 0.0009510596674 0.0008343735689 0.001818421568 0.0002340478921 - 140 4 74.20715045 -46.43767989 -46.439002 0.0003305284497 0.0008756041332 0.001416973535 0.000138076772 - 141 4 73.89686848 -46.43217385 -46.432438 6.603760684e-05 0.0009098901281 0.001010469198 5.849923828e-05 - 142 4 73.27773838 -46.41574396 -46.412654 0.0007724896281 0.001208930824 0.001801959766 0.000163826793 - 143 4 74.40027968 -46.44010931 -46.443231 0.0007804219166 0.0006479839207 0.001691590967 0.0002097109297 - 144 4 73.86123747 -46.43173129 -46.431513 5.457318322e-05 0.001155222461 0.001680544852 0.0001244918437 - 145 4 73.96908649 -46.43368132 -46.435608 0.0004816703497 0.0006901785796 0.0009593039143 6.512547442e-05 - 146 4 74.18717232 -46.43781824 -46.437689 3.231087952e-05 0.0007610880958 0.001217708504 0.0001332916958 - 147 4 73.76897316 -46.42901321 -46.428447 0.0001415522382 0.0008290742779 0.002060081552 0.0003002656668 - 148 4 73.9161373 -46.4326492 -46.432255 9.855071193e-05 0.0005720819518 0.0006274201144 5.005366155e-05 - 149 4 74.36502962 -46.43936432 -46.442315 0.0007376709082 0.0008396652585 0.002424436842 0.0004197689306 - 150 4 74.11860796 -46.43651236 -46.436613 2.516036845e-05 0.0004027445072 0.0005321240457 5.236241076e-05 - 151 4 73.86741001 -46.4312477 -46.430825 0.0001056748319 0.0008169191308 0.001399987143 0.0001527015481 - 152 4 73.94132612 -46.43279504 -46.43312 8.124081023e-05 0.0004118950513 0.0007272771136 7.568884217e-05 - 153 4 73.9811119 -46.43412245 -46.434347 5.613857813e-05 0.0006934815469 0.001284451634 0.0001648706819 - 154 4 73.82698041 -46.43048826 -46.430573 2.118574418e-05 0.000721304342 0.001315746176 0.0001459557407 - 155 4 74.70690467 -46.44272265 -46.445665 0.0007355887337 0.000830867335 0.00180789159 0.0002733307738 - 156 4 74.08446722 -46.43517655 -46.435898 0.0001803627697 0.0006852180888 0.001869300939 0.0002597665795 - 157 4 74.25274774 -46.43856918 -46.442107 0.0008844553139 0.0005306212583 0.0006020930161 2.766150774e-05 - 158 4 74.05043726 -46.43504857 -46.434432 0.000154143348 0.0006999023626 0.001092982159 0.0001210519797 - 159 4 74.16653794 -46.43714625 -46.436308 0.0002095629376 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73.46349993 -46.41360551 -46.418078 0.001118123388 0.001132433091 0.002028412187 0.000232435598 + 220 4 74.30307454 -46.44200406 -46.440513 0.0003727657483 0.0007453124106 0.001158189967 0.0001270673971 + 221 4 73.21819832 -46.40306559 -46.409824 0.001689603747 0.0008129832205 0.001759573812 0.0002263779134 + 222 4 74.35772636 -46.44356288 -46.440329 0.0008084703191 0.0005476676763 0.0009534044263 9.92864519e-05 + 223 4 74.17615527 -46.43837738 -46.43773 0.0001618444378 0.0007021754874 0.000926180328 7.195004284e-05 + 224 4 73.43860935 -46.4128221 -46.416525 0.0009257241101 0.0006236120326 0.0007573664899 4.936853351e-05 + 225 4 74.31356506 -46.44240466 -46.440293 0.000527914935 0.0007419253152 0.0007725386722 1.336277e-05 + 226 4 74.25452523 -46.44123444 -46.43839 0.0007111088236 0.0005560993574 0.0005612022808 9.046659076e-06 + 227 4 74.27331932 -46.44216076 -46.438916 0.0008111897329 0.0007444767412 0.001650878554 0.0002044035839 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 - 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 - 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 - 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 - 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 - 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 - 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 - 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 - 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 - 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 - 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 - 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 - 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 - 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 - 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 - 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 - 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 - 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 - 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 - 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 - 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 - 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 + 228 24 828.0362386 -278.8565429 -279.068761 0.008842419523 1.256462937 1.756353161 0.051477507 + 229 24 828.0362386 -279.8906758 -279.784296 0.004432490554 0.9837362604 0.9057668891 0.04530614868 + 230 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503433 0.001565946359 0.02630578972 + 231 24 828.0362386 -279.6358344 -279.584238 0.002149848085 1.366344365 1.035572248 0.05866356809 + 232 24 828.0362386 -279.890679 -279.784283 0.00443316818 0.9837290842 0.9056396189 0.04530262093 + 233 24 828.0362386 -279.2626859 -279.302158 0.00164466906 1.823227496 1.771965137 0.06079518696 + 234 24 828.0362386 -279.6168585 -279.55564 0.002550771678 1.594742608 1.405626506 0.05621457826 + 235 24 828.0362386 -279.024762 -279.246939 0.009257376041 1.056637483 0.4813964151 0.05829914373 + 236 24 828.0362386 -279.2626909 -279.302157 0.001644419804 1.823235211 1.771953347 0.06079386829 + 237 24 828.0362386 -279.02461 -279.246935 0.009263540157 1.057239554 0.4809484798 0.05825119217 + 238 24 828.0362386 -279.985518 -279.896025 0.0037288749 0.5432874641 0.01060549839 0.0262491982 + 239 24 828.0362386 -279.6357454 -279.584237 0.002146182283 1.367395655 1.035836121 0.05866152337 + 240 24 828.0362386 -278.9679742 -279.124427 0.006518866753 1.537790203 1.809545887 0.06158995911 + 241 24 828.0362386 -279.3090025 -279.379366 0.002931810503 1.425871851 0.8982692706 0.0597426964 + 242 24 828.0362386 -279.3089672 -279.37937 0.002933449942 1.42610803 0.898081355 0.05974840266 + 243 24 828.0362386 -278.9679713 -279.124427 0.006518987217 1.537779408 1.809523374 0.0615901037 + 244 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503444 0.001570374478 0.02630356435 + 245 24 828.0362386 -279.8927781 -279.79264 0.004172421011 0.9365657748 0.8392614852 0.04790548616 + 246 24 828.0362386 -279.985518 -279.896025 0.003728874899 0.543287463 0.01060243293 0.0262493683 + 247 24 828.0362386 -278.9127231 -279.206496 0.01224053829 0.6560191316 0.005326518563 0.04091282266 + 248 24 828.0362386 -279.6168637 -279.55564 0.002550987356 1.594742102 1.4056319 0.05621528543 + 249 24 828.0362386 -279.892787 -279.79264 0.004172793182 0.9364911788 0.8392625708 0.04790468457 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 - 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 - 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 - 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 - 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 - 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 - 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 - 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 - 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 - 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 - 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 - 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 - 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 - 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 - 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 - 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 - 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 - 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 - 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 - 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 - 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 - 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 + 250 30 1075.650827 -344.9649922 -345.175835 0.007028094833 1.824275865 1.057395322 0.06767106212 + 251 30 1075.650827 -346.6372632 -346.361714 0.009184971937 1.212446362 1.220284939 0.05182279643 + 252 30 1075.650827 -346.0996792 -345.795524 0.01013850798 2.074559881 2.112860875 0.05606482283 + 253 30 1075.650827 -344.7280032 -345.164602 0.01455329455 2.055943496 1.765832199 0.0545384664 + 254 30 1075.650827 -346.8075692 -346.593523 0.007134872899 0.7292863081 0.01148867129 0.05478897035 + 255 30 1075.650827 -346.6119055 -346.396186 0.007190649998 1.417584921 0.9954683928 0.06448704265 + 256 30 1075.650827 -344.927849 -345.319406 0.01305189861 2.486024431 1.772040852 0.06040783095 + 257 30 1075.650827 -345.4538269 -345.594794 0.004698901737 2.654358849 1.516014157 0.07318786038 + 258 30 1075.650827 -346.0897537 -345.98566 0.003469789702 2.222053757 1.406252265 0.07377712375 + 259 30 1075.650827 -345.5371738 -345.383994 0.005105992678 1.942796632 0.963574308 0.06626680321 + 260 30 1075.650827 -346.8076141 -346.582564 0.007501671616 0.7294986697 0.0126740587 0.05485197859 + 261 30 1075.650827 -345.3513955 -345.452139 0.003358116903 3.516499349 2.787719406 0.0833137189 + 262 30 1075.650827 -346.8075718 -346.593523 0.007134958623 0.7292691472 0.01148834 0.05478819492 + 263 30 1075.650827 -345.4031277 -345.281949 0.004039288726 2.350925681 1.873142686 0.06504602591 + 264 30 1075.650827 -346.0710518 -345.928661 0.004746361529 2.713948369 2.100874472 0.07900703123 + 265 30 1075.650827 -344.7648314 -345.111657 0.0115608538 3.420286553 3.358068319 0.07195512437 + 266 30 1075.650827 -346.6271156 -346.367123 0.008666420776 1.309082813 1.335797131 0.05280237502 + 267 30 1075.650827 -346.8076229 -346.582565 0.00750192922 0.7290652079 0.01254743735 0.05484163416 + 268 30 1075.650827 -344.5588847 -344.91356 0.01182251118 2.831189284 3.441834403 0.07248927965 + 269 30 1075.650827 -346.1710412 -345.836703 0.01114460652 1.76643717 1.608769148 0.05038562968 + 270 30 1075.650827 -344.80319 -344.984307 0.006037234982 2.373757292 2.542628782 0.06899631184 + 271 30 1075.650827 -346.619143 -346.393931 0.00750706759 1.537444349 1.211680725 0.06667728989 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 - 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 - 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 + 272 100 2002.996789 -1105.231792 -1105.601723 0.003699309182 31.93365739 31.39853886 0.3605920438 + 273 100 2002.996789 -1100.0483 -1099.673012 0.003752881812 34.04378497 32.03167218 0.3801372404 + 274 100 2002.996789 -1122.950983 -1121.31506 0.01635922878 20.51804501 20.81076453 0.3053008452 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 - 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 - 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 - 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 - 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 - 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 - 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 + 275 24 828.0362197 -279.9855176 -279.911828 0.003070401068 0.5432872547 0.002753093533 0.02662363109 + 276 48 1756.536679 -553.7206131 -555.359452 0.03414247756 1.327934241 0.003020630398 0.05062757505 + 277 40 1394.433693 -459.4032557 -459.216162 0.004677342867 5.707257775 5.0461364 0.06575510851 + 278 40 1394.433693 -460.9407014 -461.144076 0.005084365239 1.226822831 0.005582740008 0.05122547537 + 279 24 828.0362197 -279.8655607 -279.635146 0.009600610902 1.408375724 1.288799837 0.01913605472 + 280 30 1075.65076 -346.8075686 -346.592525 0.007168120862 0.7292871829 0.008446203407 0.0545558719 + 281 30 1075.65076 -346.0293144 -345.744506 0.009493613698 3.606298321 3.124961367 0.0570139916 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 - 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 - 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 - 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 - 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 - 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 - 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 - 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 - 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 - 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 - 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 - 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 - 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 - 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 - 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 - 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 - 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 - 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 - 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 - 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 - 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 - 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 - 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 - 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 - 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 - 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 - 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 - 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 - 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 - 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 + 282 8 300.763 -67.0021096 -66.990732 0.001422200411 2.60703787e-14 0 4.250969508e-15 + 283 8 97.336 -72.96680402 -72.957807 0.001124627087 3.773524369e-13 0 6.23442999e-14 + 284 8 140.608 -94.17243588 -94.145745 0.003336359862 1.552250892e-13 0 2.138296916e-14 + 285 8 148.877 -94.52476758 -94.554682 0.003739302767 1.513273305e-13 0 2.299437315e-14 + 286 8 103.823 -79.4027843 -79.438363 0.004447338001 3.128019921e-13 0 5.076423719e-14 + 287 8 287.496 -69.6488013 -69.627817 0.002623037281 2.303580727e-14 0 3.804919931e-15 + 288 8 226.981 -82.5857428 -82.604907 0.002395525023 1.948385656e-14 0 2.991996515e-15 + 289 8 64 14.91754962 14.89048 0.003383703009 1.311121193e-12 0 2.189143418e-13 + 290 8 157.464 -94.29253765 -94.367599 0.009382668586 7.283093784e-14 0 1.265997243e-14 + 291 8 195.112 -89.21981877 -89.248227 0.003551028811 6.140862651e-14 0 9.766840787e-15 + 292 8 205.379 -87.19055665 -87.211997 0.002680043619 5.806101694e-14 0 9.12591423e-15 + 293 8 166.375 -93.58572576 -93.66897 0.01040552996 6.398102027e-14 0 1.079845551e-14 + 294 8 68.921 -8.066154558 -7.989166 0.009623569715 1.515100764e-12 0 2.355101946e-13 + 295 8 216 -84.9634516 -84.982834 0.002422799416 2.468117965e-14 0 3.808086309e-15 + 296 8 175.616 -92.47115379 -92.536373 0.008152400831 6.796024276e-14 0 1.172118881e-14 + 297 8 74.088 -26.75167825 -26.77612 0.003055218998 1.342705393e-12 0 2.240627737e-13 + 298 8 250.047 -77.53664746 -77.544107 0.0009324425707 3.40035775e-14 0 5.629263689e-15 + 299 8 238.328 -80.09858879 -80.114217 0.00195352648 3.721929684e-14 0 5.33754263e-15 + 300 8 79.507 -42.08958867 -42.143041 0.006681541494 1.01413587e-12 0 1.644620364e-13 + 301 8 185.193 -90.9987096 -91.040671 0.005245175536 7.139606115e-14 0 1.073386579e-14 + 302 8 110.592 -84.43239313 -84.499231 0.00835473392 3.29267204e-13 0 5.241784867e-14 + 303 8 328.509 -61.71305458 -61.825173 0.01401480302 2.758053378e-14 0 4.502714044e-15 + 304 8 125 -91.17544034 -91.156873 0.002320917614 1.58668545e-13 0 2.62899222e-14 + 305 8 85.184 -54.66314958 -54.658744 0.0005506975507 9.547738767e-13 0 1.435990893e-13 + 306 8 274.625 -72.29366775 -72.277255 0.002051593261 2.759011182e-14 0 4.259388108e-15 + 307 8 262.144 -74.92790079 -74.923334 0.0005708486151 3.022510628e-14 0 4.93256115e-15 + 308 8 91.125 -64.83470341 -64.798066 0.004579676092 6.045890849e-13 0 9.477550235e-14 + 309 8 132.651 -93.09990098 -93.048342 0.006444873045 1.661474782e-13 0 2.626190151e-14 + 310 8 314.432 -64.3570834 -64.38702 0.003742074757 2.6627152e-14 0 4.932152342e-15 + 311 8 117.649 -88.30639474 -88.352871 0.005809532749 3.718246964e-13 0 6.108657724e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 - 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 - 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 - 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 - 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 - 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 - 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 - 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 - 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 - 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 - 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 - 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 - 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 - 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 - 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 - 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 - 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 - 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 - 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 - 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 - 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 + 312 2 74.088 -16.68511706 -16.763625 0.03925396753 2.808666775e-15 0 8.881784197e-16 + 313 2 13.824 16.36897492 16.314145 0.0274149625 9.181960839e-13 0 3.079018522e-13 + 314 2 27 -21.21187321 -21.209071 0.00140110742 6.815283523e-14 0 2.368474948e-14 + 315 2 21.952 -15.77028649 -15.780524 0.005118757155 1.425491777e-13 0 5.477100255e-14 + 316 2 24.389 -19.01259468 -19.002205 0.005194838855 8.350379207e-14 0 2.592370762e-14 + 317 2 29.791 -22.64605006 -22.620568 0.01274102801 7.263540276e-14 0 2.723747154e-14 + 318 2 15.625 4.054805835 4.096885 0.02103958266 1.238995843e-12 0 3.623767952e-13 + 319 2 10.648 56.26548696 56.26276 0.001363478864 5.516348171e-12 0 1.716959908e-12 + 320 2 46.656 -22.58541599 -22.585113 0.0001514940573 4.899493581e-14 0 1.983598471e-14 + 321 2 50.653 -21.79073835 -21.795501 0.002381327165 1.031970068e-14 0 3.552713679e-15 + 322 2 12.167 33.08450331 33.110078 0.01278734337 3.323639124e-13 0 8.526512829e-14 + 323 2 54.872 -20.87706988 -20.885998 0.004464061509 7.064325638e-15 0 2.433238796e-15 + 324 2 39.304 -23.58125163 -23.601336 0.01004218385 4.143140511e-14 0 1.65793305e-14 + 325 2 42.875 -23.20441311 -23.207313 0.0014499456 5.172829197e-14 0 1.894780629e-14 + 326 2 59.319 -19.88594939 -19.898089 0.0060698064 1.073706784e-14 0 4.255854928e-15 + 327 2 32.768 -23.4251645 -23.405474 0.009845249193 2.610700715e-14 0 8.289665251e-15 + 328 2 17.576 -4.795746708 -4.781324 0.00721135418 2.930611958e-13 0 1.071735293e-13 + 329 2 64 -18.8457274 -18.864936 0.009604298412 3.833084184e-15 0 1.258252761e-15 + 330 2 68.921 -17.77479882 -17.813086 0.01914358791 3.662053439e-15 0 1.184237893e-15 + 331 2 19.683 -11.16052557 -11.197201 0.01833771644 1.393336531e-13 0 5.358676466e-14 + 332 2 35.937 -23.68631823 -23.696705 0.005193382818 2.461392239e-14 0 9.473903143e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 - 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 - 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 - 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 - 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 - 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 - 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 - 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 - 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 - 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 - 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 - 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 - 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 - 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 - 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 - 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 - 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 - 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 - 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 - 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 - 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 - 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 - 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 - 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 - 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 - 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 - 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 - 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 - 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 - 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 - 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 + 333 4 39.304 -19.05306013 -19.075994 0.005733468451 4.408413042e-13 0 9.403357722e-14 + 334 4 140.608 -34.89181942 -34.873619 0.004550104571 4.205521867e-16 0 7.995930424e-17 + 335 4 97.336 -44.00233081 -43.950003 0.01308195237 1.415232996e-14 0 3.16034264e-15 + 336 4 54.872 -41.09543073 -40.991909 0.02588043152 8.555111775e-14 0 2.113066666e-14 + 337 4 59.319 -43.50775941 -43.453929 0.01345760365 1.271564819e-13 0 2.918043411e-14 + 338 4 103.823 -42.71001322 -42.686077 0.005984056153 8.662687574e-15 0 2.033238291e-15 + 339 4 148.877 -33.23623171 -33.224653 0.002894676947 3.760272681e-15 0 8.828200139e-16 + 340 4 42.875 -26.80205403 -26.862709 0.01516374165 2.367688093e-13 0 5.576442086e-14 + 341 4 195.112 -25.58225558 -25.519883 0.01559314534 9.021233341e-17 0 1.300644336e-17 + 342 4 32.768 3.439112974 3.463071 0.005989506394 3.930877064e-13 0 8.581098794e-14 + 343 4 157.464 -31.61362046 -31.59595 0.004417614868 1.924212144e-15 0 4.524692264e-16 + 344 4 64 -45.0779547 -45.100466 0.005627824292 5.472373328e-14 0 1.295332123e-14 + 345 4 68.921 -46.02881414 -46.052258 0.005860964727 1.17170799e-14 0 2.588328905e-15 + 346 4 166.375 -30.03606118 -30.001189 0.008718044874 2.021501328e-15 0 4.889817521e-16 + 347 4 216 -22.76239183 -22.8504 0.02200204218 1.362657892e-17 0 1.605907726e-18 + 348 4 35.937 -9.17132059 -9.164691 0.001657397395 9.335605084e-13 0 1.959636157e-13 + 349 4 205.379 -24.16544433 -24.150343 0.003775332804 7.126234547e-17 0 9.892218775e-18 + 350 4 74.088 -46.43582521 -46.426795 0.002257552952 4.111390445e-14 0 1.003166541e-14 + 351 4 175.616 -28.50766676 -28.451145 0.01413044051 1.532300669e-14 0 4.243533957e-15 + 352 4 27 40.38767458 40.341566 0.01152714455 1.152275905e-12 0 2.851052558e-13 + 353 4 29.791 19.56248813 19.617912 0.01385596784 1.913277365e-12 0 5.114462095e-13 + 354 4 185.193 -27.02575709 -26.954384 0.01784327272 7.327680688e-17 0 1.026311054e-17 + 355 4 79.507 -46.3711418 -46.323696 0.0118614497 3.760963284e-14 0 9.767365343e-15 + 356 4 85.184 -45.90295967 -45.828947 0.01850316635 4.777396813e-14 0 1.033233938e-14 + 357 4 125 -38.2088673 -38.16029 0.01214432513 1.230604971e-14 0 3.353043138e-15 + 358 4 46.656 -32.88896997 -32.919741 0.007692757204 3.143002556e-13 0 6.911890042e-14 + 359 4 110.592 -41.29854744 -41.272675 0.006468108987 4.280348441e-14 0 1.221890865e-14 + 360 4 117.649 -39.80075561 -39.753322 0.01185840254 7.977033164e-15 0 1.638216837e-15 + 361 4 50.653 -37.5950753 -37.547435 0.01191007619 2.082774854e-13 0 4.787316377e-14 + 362 4 132.651 -36.55944735 -36.52595 0.008374337676 3.607358902e-15 0 8.827652613e-16 + 363 4 91.125 -45.09230604 -45.016087 0.0190547608 1.041675348e-14 0 2.551158559e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 5091938cec..218bbaee87 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 -Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 -Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 -Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 -Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 -GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 -GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 -Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 -Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 -Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.001918 0.003222 0.064003 0.118266 +All files 363 4224 0.003373 0.006207 0.096395 0.176283 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd index a0b3e47342..ead6584951 100644 --- a/examples/PACKAGES/pod/Ta/dump_dd +++ b/examples/PACKAGES/pod/Ta/dump_dd @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] c_dd[354] c_dd[355] c_dd[356] c_dd[357] c_dd[358] c_dd[359] c_dd[360] c_dd[361] c_dd[362] c_dd[363] c_dd[364] c_dd[365] c_dd[366] c_dd[367] c_dd[368] c_dd[369] c_dd[370] c_dd[371] c_dd[372] c_dd[373] c_dd[374] c_dd[375] c_dd[376] c_dd[377] c_dd[378] c_dd[379] c_dd[380] c_dd[381] c_dd[382] c_dd[383] c_dd[384] c_dd[385] c_dd[386] c_dd[387] c_dd[388] c_dd[389] c_dd[390] c_dd[391] c_dd[392] c_dd[393] c_dd[394] c_dd[395] c_dd[396] c_dd[397] c_dd[398] c_dd[399] c_dd[400] c_dd[401] c_dd[402] c_dd[403] c_dd[404] c_dd[405] c_dd[406] c_dd[407] c_dd[408] c_dd[409] c_dd[410] c_dd[411] c_dd[412] c_dd[413] c_dd[414] c_dd[415] c_dd[416] c_dd[417] c_dd[418] c_dd[419] c_dd[420] c_dd[421] c_dd[422] c_dd[423] c_dd[424] c_dd[425] c_dd[426] c_dd[427] c_dd[428] c_dd[429] c_dd[430] c_dd[431] c_dd[432] c_dd[433] c_dd[434] c_dd[435] c_dd[436] c_dd[437] c_dd[438] c_dd[439] c_dd[440] c_dd[441] c_dd[442] c_dd[443] c_dd[444] c_dd[445] c_dd[446] c_dd[447] c_dd[448] c_dd[449] c_dd[450] c_dd[451] c_dd[452] c_dd[453] c_dd[454] c_dd[455] c_dd[456] c_dd[457] c_dd[458] c_dd[459] c_dd[460] c_dd[461] c_dd[462] c_dd[463] c_dd[464] c_dd[465] c_dd[466] c_dd[467] c_dd[468] c_dd[469] c_dd[470] c_dd[471] c_dd[472] c_dd[473] c_dd[474] c_dd[475] c_dd[476] c_dd[477] c_dd[478] c_dd[479] c_dd[480] c_dd[481] c_dd[482] c_dd[483] c_dd[484] c_dd[485] c_dd[486] c_dd[487] c_dd[488] c_dd[489] c_dd[490] c_dd[491] c_dd[492] c_dd[493] c_dd[494] c_dd[495] c_dd[496] c_dd[497] c_dd[498] c_dd[499] c_dd[500] c_dd[501] c_dd[502] c_dd[503] c_dd[504] c_dd[505] c_dd[506] c_dd[507] c_dd[508] c_dd[509] c_dd[510] c_dd[511] c_dd[512] c_dd[513] c_dd[514] c_dd[515] c_dd[516] c_dd[517] c_dd[518] c_dd[519] c_dd[520] c_dd[521] c_dd[522] c_dd[523] c_dd[524] c_dd[525] c_dd[526] c_dd[527] c_dd[528] c_dd[529] c_dd[530] c_dd[531] c_dd[532] c_dd[533] c_dd[534] c_dd[535] c_dd[536] c_dd[537] c_dd[538] c_dd[539] c_dd[540] c_dd[541] c_dd[542] c_dd[543] c_dd[544] c_dd[545] c_dd[546] c_dd[547] c_dd[548] c_dd[549] c_dd[550] c_dd[551] c_dd[552] c_dd[553] c_dd[554] c_dd[555] c_dd[556] c_dd[557] c_dd[558] c_dd[559] c_dd[560] c_dd[561] c_dd[562] c_dd[563] c_dd[564] c_dd[565] c_dd[566] c_dd[567] c_dd[568] c_dd[569] c_dd[570] c_dd[571] c_dd[572] c_dd[573] c_dd[574] c_dd[575] c_dd[576] c_dd[577] c_dd[578] c_dd[579] c_dd[580] c_dd[581] c_dd[582] c_dd[583] c_dd[584] c_dd[585] c_dd[586] c_dd[587] c_dd[588] c_dd[589] c_dd[590] c_dd[591] c_dd[592] c_dd[593] c_dd[594] c_dd[595] c_dd[596] c_dd[597] c_dd[598] c_dd[599] c_dd[600] c_dd[601] c_dd[602] c_dd[603] c_dd[604] c_dd[605] c_dd[606] c_dd[607] c_dd[608] c_dd[609] c_dd[610] c_dd[611] c_dd[612] c_dd[613] c_dd[614] c_dd[615] c_dd[616] c_dd[617] c_dd[618] c_dd[619] c_dd[620] c_dd[621] c_dd[622] c_dd[623] c_dd[624] c_dd[625] c_dd[626] c_dd[627] c_dd[628] c_dd[629] c_dd[630] c_dd[631] c_dd[632] c_dd[633] c_dd[634] c_dd[635] c_dd[636] c_dd[637] c_dd[638] c_dd[639] c_dd[640] c_dd[641] c_dd[642] c_dd[643] c_dd[644] c_dd[645] c_dd[646] c_dd[647] c_dd[648] c_dd[649] c_dd[650] c_dd[651] c_dd[652] c_dd[653] c_dd[654] c_dd[655] c_dd[656] c_dd[657] c_dd[658] c_dd[659] c_dd[660] c_dd[661] c_dd[662] c_dd[663] c_dd[664] c_dd[665] c_dd[666] c_dd[667] c_dd[668] c_dd[669] c_dd[670] c_dd[671] c_dd[672] c_dd[673] c_dd[674] c_dd[675] c_dd[676] c_dd[677] c_dd[678] c_dd[679] c_dd[680] c_dd[681] c_dd[682] c_dd[683] c_dd[684] c_dd[685] c_dd[686] c_dd[687] c_dd[688] c_dd[689] c_dd[690] c_dd[691] c_dd[692] c_dd[693] c_dd[694] c_dd[695] c_dd[696] c_dd[697] c_dd[698] c_dd[699] c_dd[700] c_dd[701] c_dd[702] c_dd[703] c_dd[704] c_dd[705] c_dd[706] c_dd[707] c_dd[708] c_dd[709] c_dd[710] c_dd[711] c_dd[712] c_dd[713] c_dd[714] c_dd[715] c_dd[716] c_dd[717] c_dd[718] c_dd[719] c_dd[720] c_dd[721] c_dd[722] c_dd[723] c_dd[724] c_dd[725] c_dd[726] c_dd[727] c_dd[728] c_dd[729] c_dd[730] c_dd[731] c_dd[732] c_dd[733] c_dd[734] c_dd[735] c_dd[736] c_dd[737] c_dd[738] c_dd[739] c_dd[740] c_dd[741] c_dd[742] c_dd[743] c_dd[744] c_dd[745] c_dd[746] c_dd[747] c_dd[748] c_dd[749] c_dd[750] c_dd[751] c_dd[752] c_dd[753] c_dd[754] c_dd[755] c_dd[756] c_dd[757] c_dd[758] c_dd[759] c_dd[760] c_dd[761] c_dd[762] c_dd[763] c_dd[764] c_dd[765] c_dd[766] c_dd[767] c_dd[768] c_dd[769] c_dd[770] c_dd[771] c_dd[772] c_dd[773] c_dd[774] c_dd[775] c_dd[776] c_dd[777] c_dd[778] c_dd[779] c_dd[780] c_dd[781] c_dd[782] c_dd[783] c_dd[784] c_dd[785] c_dd[786] c_dd[787] c_dd[788] c_dd[789] c_dd[790] c_dd[791] c_dd[792] c_dd[793] c_dd[794] c_dd[795] c_dd[796] c_dd[797] c_dd[798] c_dd[799] c_dd[800] c_dd[801] c_dd[802] c_dd[803] c_dd[804] c_dd[805] c_dd[806] c_dd[807] c_dd[808] c_dd[809] c_dd[810] c_dd[811] c_dd[812] c_dd[813] c_dd[814] c_dd[815] c_dd[816] c_dd[817] c_dd[818] c_dd[819] c_dd[820] c_dd[821] c_dd[822] c_dd[823] c_dd[824] c_dd[825] c_dd[826] c_dd[827] c_dd[828] c_dd[829] c_dd[830] c_dd[831] c_dd[832] c_dd[833] c_dd[834] c_dd[835] c_dd[836] c_dd[837] c_dd[838] c_dd[839] c_dd[840] c_dd[841] c_dd[842] c_dd[843] c_dd[844] c_dd[845] c_dd[846] c_dd[847] c_dd[848] c_dd[849] c_dd[850] c_dd[851] c_dd[852] c_dd[853] c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] 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-0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 +ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] 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c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] 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-0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld index 38ef4d6446..c0c396bbb2 100644 --- a/examples/PACKAGES/pod/Ta/dump_ld +++ b/examples/PACKAGES/pod/Ta/dump_ld @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122] -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 -2 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 -3 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 -4 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 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-25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 +ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] +1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 +2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 +3 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 +4 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 +5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 +6 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 +7 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 +8 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 +9 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 +10 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 +11 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 +12 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 +13 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 +14 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 +15 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 +16 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat index 4b9223da3a..52afa49001 100644 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix gdd # TimeStep Number-of-rows -# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] 0 49 -1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 574.338 9613.26 19.231 3216.28 22.6552 1938.81 5239.29 15.4127 1755.19 5.30229 23.527 5.42837 590.941 76716.9 34.0698 25612.9 11.3748 75.1298 11.411 8564.74 -65299.9 -418.28 -21871.4 -140.813 -433.187 -138.434 -7359.98 52822.6 887.39 17772.2 320.528 745.166 311.647 6036.16 45777 273307 -2 0 -0.868675 0.599888 -2.90105 -7.20136 -5.12272 5.27625 -16.3404 -1.59346 -6.43223 -0.766075 -4.41914 26.1896 -1.13751 5.60943 -1.19171 1.00516 81.7413 -10.8687 22.9687 -5.50146 12.76 -276.161 22.9666 -99.6452 7.91947 -64.0875 361.737 -16.9919 114.925 -14.1191 61.5962 -229.445 -14.6731 -85.2317 -4.9257 -7.43373 -4.98612 -34.319 856.495 -24.1774 219.062 -8.53902 -24.9057 -8.72887 28.5786 -1439.01 174.012 -399.418 59.4653 87.3704 59.6 -82.3658 -7945.32 407.18 -2801.12 131.966 119.963 127.452 -1039.47 -2851.85 -5572.26 -0.843588 0.586556 -2.82063 -7.0012 -4.98837 5.13003 -15.8786 -1.54988 -6.25118 -0.745365 -4.29507 25.553 -1.10616 5.48333 -1.15901 0.994914 79.4244 -10.5712 22.3144 -5.35036 12.3964 -268.526 22.3266 -96.8919 7.69866 -62.3195 352.109 -16.5278 111.873 -13.7317 59.9688 -223.008 -14.2717 -82.8454 -4.79107 -7.23229 -4.84981 -33.361 835.065 -23.511 213.751 -8.30341 -24.2222 -8.48811 28.0344 -1396.96 169.264 -387.615 57.8383 84.9814 57.9713 -79.8311 -7726.07 395.814 -2723.84 128.268 116.602 123.886 -1010.8 -2772.14 -5410.84 -3 0 -0.664129 1.83247 -0.325192 -9.0165 -10.5228 5.55303 -11.3596 -0.677332 -3.7628 -1.6063 -2.11452 79.9996 0.811548 26.8793 -0.66575 16.5484 23.2835 -13.8895 6.96322 -15.0333 3.78103 -340.439 -32.7659 -112.626 -20.26 -68.9943 748.727 -3.37269 245.719 -3.17252 148.373 -147.213 -6.10653 -48.9283 -2.00903 -14.4319 -2.24214 -16.1049 2596.04 17.7173 870.44 5.78559 -13.3798 5.82253 293.464 -998.841 278.532 -317.895 95.1586 297.41 88.0867 -93.3039 -9665.09 -651.785 -3212.81 -210.529 -417.203 -219.21 -1063 -1700.24 1121.99 -0.606046 1.87956 -0.405045 -8.6814 -10.3944 5.44804 -10.6982 -0.657664 -3.54244 -1.5607 -1.98554 79.8911 0.790163 26.8384 -0.645584 16.5138 24.3834 -13.4933 7.3551 -14.605 4.03241 -329.403 -31.8423 -108.967 -19.6813 -66.7557 733.847 -3.27669 240.872 -3.07779 145.443 -140.103 -5.92942 -46.5577 -1.95063 -14.0225 -2.1773 -15.3173 2569.53 17.2501 861.487 5.63337 -12.9721 5.66919 290.405 -1005.57 270.594 -320.619 92.4467 288.942 85.5725 -94.6044 -9367.1 -633.427 -3113.65 -204.592 -405.315 -213.034 -1030.11 -1626.62 1251.82 -4 0 0.62461 -1.06131 1.26358 7.81385 5.80491 -5.5232 11.0579 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-43.0422 -14.1305 -85.0108 8481.42 -53.7336 2741.3 -19.0828 -58.4176 -18.9143 856.958 4454.24 546.337 1360.2 175.266 393.624 171.522 373.695 -10841.2 -1465.82 -3625.51 -552.793 -1332.12 -533.04 -1215.66 -7179.44 1354.09 +42 0 1.23696 -4.89658 -5.3795 11.0413 20.0586 -1.01802 21.207 1.47105 7.61205 3.08435 4.86125 -207.038 -1.11358 -69.3014 -0.145401 -41.515 189.783 -2.18261 63.1888 7.59692 31.4375 418.958 70.8797 143.73 47.0552 96.4346 -1366.35 9.19544 -439.542 23.7668 -259.289 272.686 13.2142 95.7928 5.28121 27.9317 5.40405 35.202 -6566.02 -24.9434 -2196.39 -8.76199 -4.65794 -8.44744 -737.354 -4980.48 13.3887 -1668.91 19.6206 -172.548 18.9038 -564.824 11953.7 1449.73 4085.97 517.257 964.114 516.343 1424.77 3116.57 -6876.39 +43 0 -0.347463 -1.74948 -10.2265 -17.9637 -13.7608 26.0206 -6.71702 0.00353559 -2.01042 0.00642563 -0.962177 -72.8645 -0.552821 -25.705 -2.78329 -16.3519 365.439 -20.5195 118.465 -20.6171 64.68 -669.464 43.1347 -212.495 12.8716 -123.903 971.869 5.95807 336.502 4.60171 206.768 -96.5751 0.0550831 -29.841 0.581951 0.320846 0.965128 -8.20024 -2274.86 -12.1818 -789.461 -4.41215 -59.8836 -4.79579 -284.862 -9695.3 351.664 -3177.19 127.791 369.05 130.221 -1025.93 -18709.5 758.391 -6039.05 327.261 190.405 309.632 -1869.66 -1225.81 -9681.96 +44 0 1.81607 -4.60233 -2.20061 8.98917 19.6259 -3.05995 33.2588 1.61194 13.7713 2.4339 10.0444 -194.331 3.69497 -59.1161 1.8142 -31.8685 106.948 -21.7538 38.751 -13.6532 24.6549 363.774 29.8915 138.805 38.891 97.5572 -1324.95 9.6874 -422.1 14.4709 -242.63 456.024 14.8891 176.173 5.24378 22.6 5.72405 75.1022 -6154.35 77.911 -1932.22 26.3085 37.1709 25.92 -565.21 -3773.22 427.271 -1317.26 143.007 263.329 139.333 -478.328 11001.2 635.116 4027.23 252.594 798.528 238.706 1594.07 5549.25 -562.095 +45 0 -2.28383 5.71347 1.39389 -16.9199 -25.301 5.71186 -40.3047 -2.66191 -14.3527 -4.93071 -9.70116 241.361 -4.85049 79.3619 -6.39618 47.5119 -54.52 -12.3778 -16.8126 -17.4809 -11.2581 -657.178 -52.7957 -233.359 -45.2823 -153.699 1703.67 -35.398 559.255 -24.636 333.821 -533.737 -24.0955 -186.278 -8.13845 -44.1344 -8.60176 -67.9859 7647.63 -101.86 2527.3 -33.7212 -133.939 -33.6319 828.011 1603.79 251.51 515.3 101.404 352.198 82.2715 161.95 -19221.2 -1116.39 -6715.87 -395.635 -956.34 -388.434 -2440.55 -6285.82 536.379 +46 0 -2.08239 4.71136 1.1566 -14.193 -15.7643 3.71861 -36.9667 -3.46806 -14.2982 -3.28243 -9.98848 198.709 -3.49483 62.7812 -3.33413 35.3873 -46.8656 -9.07879 -25.1851 -6.19032 -16.989 -544.465 -26.061 -195.345 -27.4887 -127.374 1062.75 -49.8142 329.114 -26.7181 188.867 -492.348 -31.1283 -181.907 -11.899 -29.9271 -11.3636 -72.8378 6285.46 -73.3022 2023.15 -24.1081 -69.4101 -24.1281 626.329 1419.39 195.685 661.611 50.9512 136.971 62.0284 344.904 -15751.8 -594.446 -5542.4 -245.772 -599.603 -236.364 -2051.84 -5830.86 -994.268 +47 0 0.522636 -0.067163 1.89477 -0.88386 -2.89163 2.38384 9.98143 1.62545 4.25047 -0.0796047 3.20772 -2.4561 1.92247 1.64014 0.353972 2.96617 -50.8576 14.1349 -15.9229 5.2009 -6.11197 -15.8043 -21.6047 -16.8806 6.76501 -14.1515 209.378 9.48013 51.885 4.36444 26.5115 141.75 14.6417 55.3639 4.90848 -0.152061 4.99267 23.8357 -65.5993 41.2769 30.4906 14.9549 7.61959 14.4725 44.9648 765.289 -283.839 234.628 -84.7862 -108.593 -86.0147 62.1286 71.906 -392.025 -189.948 -146.88 128.156 -124.61 -214.033 1776.78 4398.41 +48 0 0.897917 -2.54751 2.55785 19.2035 21.3915 -16.9319 14.7353 0.292086 4.75312 1.95445 3.13352 -108.974 -0.206422 -37.4117 2.34789 -22.5424 -117.802 29.178 -36.3138 27.19 -19.2897 695.297 32.0485 232.811 8.71269 145.338 -1506.12 -13.5142 -496.603 -2.16286 -301.831 180.904 2.60858 58.7905 0.482766 17.2001 0.907472 18.5889 -3496.85 -5.05099 -1189.52 -1.70555 49.0581 -1.56906 -412.065 3989.57 -583.746 1269.43 -212.013 -555.668 -195.127 380.752 18959.6 685.915 6356.17 235.724 251.28 222.109 2143.24 1968.47 -1171.56 +49 0 -0.220961 -0.948372 -3.58304 1.08001 4.45625 2.57092 -4.22096 -0.961047 -2.08315 -0.118499 -0.953615 -41.352 -3.20948 -16.7826 -2.69925 -10.4931 117.124 -0.247009 40.6346 5.73642 24.6245 45.1734 21.4611 13.8275 7.4414 6.57662 -314.81 16.4057 -111.851 15.6483 -71.1075 -59.9264 -8.03309 -25.8428 -2.76361 -0.730972 -2.68206 -12.5968 -1351.74 -68.4205 -514.525 -23.0659 -57.803 -22.6362 -214.599 -2728.9 9.07232 -947.878 2.68987 -118.088 2.7814 -339.058 1423.97 376.878 447.508 131.732 130.497 126.311 126.461 -750.755 -5556.53 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat index bc06cf7c61..27d079f0b3 100644 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix ldd # TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] c_ldd[977] c_ldd[978] c_ldd[979] c_ldd[980] c_ldd[981] c_ldd[982] c_ldd[983] c_ldd[984] c_ldd[985] c_ldd[986] c_ldd[987] c_ldd[988] c_ldd[989] c_ldd[990] c_ldd[991] c_ldd[992] c_ldd[993] c_ldd[994] c_ldd[995] c_ldd[996] c_ldd[997] c_ldd[998] c_ldd[999] c_ldd[1000] c_ldd[1001] c_ldd[1002] c_ldd[1003] c_ldd[1004] c_ldd[1005] c_ldd[1006] c_ldd[1007] c_ldd[1008] c_ldd[1009] c_ldd[1010] c_ldd[1011] c_ldd[1012] c_ldd[1013] c_ldd[1014] c_ldd[1015] c_ldd[1016] c_ldd[1017] c_ldd[1018] c_ldd[1019] c_ldd[1020] c_ldd[1021] c_ldd[1022] c_ldd[1023] c_ldd[1024] c_ldd[1025] c_ldd[1026] c_ldd[1027] c_ldd[1028] c_ldd[1029] c_ldd[1030] c_ldd[1031] c_ldd[1032] c_ldd[1033] c_ldd[1034] c_ldd[1035] c_ldd[1036] c_ldd[1037] c_ldd[1038] c_ldd[1039] c_ldd[1040] c_ldd[1041] c_ldd[1042] c_ldd[1043] c_ldd[1044] c_ldd[1045] c_ldd[1046] c_ldd[1047] c_ldd[1048] c_ldd[1049] c_ldd[1050] c_ldd[1051] c_ldd[1052] c_ldd[1053] c_ldd[1054] c_ldd[1055] c_ldd[1056] c_ldd[1057] c_ldd[1058] c_ldd[1059] c_ldd[1060] c_ldd[1061] c_ldd[1062] c_ldd[1063] c_ldd[1064] c_ldd[1065] c_ldd[1066] c_ldd[1067] c_ldd[1068] c_ldd[1069] c_ldd[1070] c_ldd[1071] c_ldd[1072] c_ldd[1073] c_ldd[1074] c_ldd[1075] c_ldd[1076] c_ldd[1077] c_ldd[1078] c_ldd[1079] c_ldd[1080] c_ldd[1081] c_ldd[1082] c_ldd[1083] c_ldd[1084] c_ldd[1085] c_ldd[1086] c_ldd[1087] c_ldd[1088] c_ldd[1089] c_ldd[1090] c_ldd[1091] c_ldd[1092] c_ldd[1093] c_ldd[1094] c_ldd[1095] c_ldd[1096] c_ldd[1097] c_ldd[1098] c_ldd[1099] c_ldd[1100] c_ldd[1101] c_ldd[1102] c_ldd[1103] c_ldd[1104] c_ldd[1105] c_ldd[1106] c_ldd[1107] c_ldd[1108] c_ldd[1109] c_ldd[1110] c_ldd[1111] c_ldd[1112] c_ldd[1113] c_ldd[1114] c_ldd[1115] c_ldd[1116] c_ldd[1117] c_ldd[1118] c_ldd[1119] c_ldd[1120] c_ldd[1121] c_ldd[1122] c_ldd[1123] c_ldd[1124] c_ldd[1125] c_ldd[1126] c_ldd[1127] c_ldd[1128] c_ldd[1129] c_ldd[1130] c_ldd[1131] c_ldd[1132] c_ldd[1133] c_ldd[1134] c_ldd[1135] c_ldd[1136] c_ldd[1137] c_ldd[1138] c_ldd[1139] c_ldd[1140] c_ldd[1141] c_ldd[1142] c_ldd[1143] c_ldd[1144] c_ldd[1145] c_ldd[1146] c_ldd[1147] c_ldd[1148] c_ldd[1149] c_ldd[1150] c_ldd[1151] c_ldd[1152] c_ldd[1153] c_ldd[1154] c_ldd[1155] c_ldd[1156] c_ldd[1157] c_ldd[1158] c_ldd[1159] c_ldd[1160] c_ldd[1161] c_ldd[1162] c_ldd[1163] c_ldd[1164] c_ldd[1165] c_ldd[1166] c_ldd[1167] c_ldd[1168] c_ldd[1169] c_ldd[1170] c_ldd[1171] c_ldd[1172] c_ldd[1173] c_ldd[1174] c_ldd[1175] c_ldd[1176] c_ldd[1177] c_ldd[1178] c_ldd[1179] c_ldd[1180] c_ldd[1181] c_ldd[1182] c_ldd[1183] c_ldd[1184] c_ldd[1185] c_ldd[1186] c_ldd[1187] c_ldd[1188] c_ldd[1189] c_ldd[1190] c_ldd[1191] c_ldd[1192] c_ldd[1193] c_ldd[1194] c_ldd[1195] c_ldd[1196] c_ldd[1197] c_ldd[1198] c_ldd[1199] c_ldd[1200] c_ldd[1201] c_ldd[1202] c_ldd[1203] c_ldd[1204] c_ldd[1205] c_ldd[1206] c_ldd[1207] c_ldd[1208] c_ldd[1209] c_ldd[1210] c_ldd[1211] c_ldd[1212] c_ldd[1213] c_ldd[1214] c_ldd[1215] c_ldd[1216] c_ldd[1217] c_ldd[1218] c_ldd[1219] c_ldd[1220] c_ldd[1221] c_ldd[1222] c_ldd[1223] c_ldd[1224] c_ldd[1225] c_ldd[1226] c_ldd[1227] c_ldd[1228] c_ldd[1229] c_ldd[1230] c_ldd[1231] c_ldd[1232] c_ldd[1233] c_ldd[1234] c_ldd[1235] c_ldd[1236] c_ldd[1237] c_ldd[1238] c_ldd[1239] c_ldd[1240] c_ldd[1241] c_ldd[1242] c_ldd[1243] c_ldd[1244] c_ldd[1245] c_ldd[1246] c_ldd[1247] c_ldd[1248] c_ldd[1249] c_ldd[1250] c_ldd[1251] c_ldd[1252] c_ldd[1253] c_ldd[1254] c_ldd[1255] c_ldd[1256] c_ldd[1257] c_ldd[1258] c_ldd[1259] c_ldd[1260] c_ldd[1261] c_ldd[1262] c_ldd[1263] c_ldd[1264] c_ldd[1265] c_ldd[1266] c_ldd[1267] c_ldd[1268] c_ldd[1269] c_ldd[1270] c_ldd[1271] c_ldd[1272] c_ldd[1273] c_ldd[1274] c_ldd[1275] c_ldd[1276] c_ldd[1277] c_ldd[1278] c_ldd[1279] c_ldd[1280] c_ldd[1281] c_ldd[1282] c_ldd[1283] c_ldd[1284] c_ldd[1285] c_ldd[1286] c_ldd[1287] c_ldd[1288] c_ldd[1289] c_ldd[1290] c_ldd[1291] c_ldd[1292] c_ldd[1293] c_ldd[1294] c_ldd[1295] c_ldd[1296] c_ldd[1297] c_ldd[1298] c_ldd[1299] c_ldd[1300] c_ldd[1301] c_ldd[1302] c_ldd[1303] c_ldd[1304] c_ldd[1305] c_ldd[1306] c_ldd[1307] c_ldd[1308] c_ldd[1309] c_ldd[1310] c_ldd[1311] c_ldd[1312] c_ldd[1313] c_ldd[1314] c_ldd[1315] c_ldd[1316] c_ldd[1317] c_ldd[1318] c_ldd[1319] c_ldd[1320] c_ldd[1321] c_ldd[1322] c_ldd[1323] c_ldd[1324] c_ldd[1325] c_ldd[1326] c_ldd[1327] c_ldd[1328] c_ldd[1329] c_ldd[1330] c_ldd[1331] c_ldd[1332] c_ldd[1333] c_ldd[1334] c_ldd[1335] c_ldd[1336] c_ldd[1337] c_ldd[1338] c_ldd[1339] c_ldd[1340] c_ldd[1341] c_ldd[1342] c_ldd[1343] c_ldd[1344] c_ldd[1345] c_ldd[1346] c_ldd[1347] c_ldd[1348] c_ldd[1349] c_ldd[1350] c_ldd[1351] c_ldd[1352] c_ldd[1353] c_ldd[1354] c_ldd[1355] c_ldd[1356] c_ldd[1357] c_ldd[1358] c_ldd[1359] c_ldd[1360] c_ldd[1361] c_ldd[1362] c_ldd[1363] c_ldd[1364] c_ldd[1365] c_ldd[1366] c_ldd[1367] c_ldd[1368] c_ldd[1369] c_ldd[1370] c_ldd[1371] c_ldd[1372] c_ldd[1373] c_ldd[1374] c_ldd[1375] c_ldd[1376] c_ldd[1377] c_ldd[1378] c_ldd[1379] c_ldd[1380] c_ldd[1381] c_ldd[1382] c_ldd[1383] c_ldd[1384] c_ldd[1385] c_ldd[1386] c_ldd[1387] c_ldd[1388] c_ldd[1389] c_ldd[1390] c_ldd[1391] c_ldd[1392] c_ldd[1393] c_ldd[1394] c_ldd[1395] c_ldd[1396] c_ldd[1397] c_ldd[1398] c_ldd[1399] c_ldd[1400] c_ldd[1401] c_ldd[1402] c_ldd[1403] c_ldd[1404] c_ldd[1405] c_ldd[1406] c_ldd[1407] c_ldd[1408] c_ldd[1409] c_ldd[1410] c_ldd[1411] c_ldd[1412] c_ldd[1413] c_ldd[1414] c_ldd[1415] c_ldd[1416] c_ldd[1417] c_ldd[1418] c_ldd[1419] c_ldd[1420] c_ldd[1421] c_ldd[1422] c_ldd[1423] c_ldd[1424] c_ldd[1425] c_ldd[1426] c_ldd[1427] c_ldd[1428] c_ldd[1429] c_ldd[1430] c_ldd[1431] c_ldd[1432] c_ldd[1433] c_ldd[1434] c_ldd[1435] c_ldd[1436] c_ldd[1437] c_ldd[1438] c_ldd[1439] c_ldd[1440] c_ldd[1441] c_ldd[1442] c_ldd[1443] c_ldd[1444] c_ldd[1445] c_ldd[1446] c_ldd[1447] c_ldd[1448] c_ldd[1449] c_ldd[1450] c_ldd[1451] c_ldd[1452] c_ldd[1453] c_ldd[1454] c_ldd[1455] c_ldd[1456] c_ldd[1457] c_ldd[1458] c_ldd[1459] c_ldd[1460] c_ldd[1461] c_ldd[1462] c_ldd[1463] c_ldd[1464] c_ldd[1465] c_ldd[1466] c_ldd[1467] c_ldd[1468] c_ldd[1469] c_ldd[1470] c_ldd[1471] c_ldd[1472] c_ldd[1473] c_ldd[1474] c_ldd[1475] c_ldd[1476] c_ldd[1477] c_ldd[1478] c_ldd[1479] c_ldd[1480] c_ldd[1481] c_ldd[1482] c_ldd[1483] c_ldd[1484] c_ldd[1485] c_ldd[1486] c_ldd[1487] c_ldd[1488] c_ldd[1489] c_ldd[1490] c_ldd[1491] c_ldd[1492] c_ldd[1493] c_ldd[1494] c_ldd[1495] c_ldd[1496] c_ldd[1497] c_ldd[1498] c_ldd[1499] c_ldd[1500] c_ldd[1501] c_ldd[1502] c_ldd[1503] c_ldd[1504] c_ldd[1505] c_ldd[1506] c_ldd[1507] c_ldd[1508] c_ldd[1509] c_ldd[1510] c_ldd[1511] c_ldd[1512] c_ldd[1513] c_ldd[1514] c_ldd[1515] c_ldd[1516] c_ldd[1517] c_ldd[1518] c_ldd[1519] c_ldd[1520] c_ldd[1521] c_ldd[1522] c_ldd[1523] c_ldd[1524] c_ldd[1525] c_ldd[1526] c_ldd[1527] c_ldd[1528] c_ldd[1529] c_ldd[1530] c_ldd[1531] c_ldd[1532] c_ldd[1533] c_ldd[1534] c_ldd[1535] c_ldd[1536] c_ldd[1537] c_ldd[1538] c_ldd[1539] c_ldd[1540] c_ldd[1541] c_ldd[1542] c_ldd[1543] c_ldd[1544] c_ldd[1545] c_ldd[1546] c_ldd[1547] c_ldd[1548] c_ldd[1549] c_ldd[1550] c_ldd[1551] c_ldd[1552] c_ldd[1553] c_ldd[1554] c_ldd[1555] c_ldd[1556] c_ldd[1557] c_ldd[1558] c_ldd[1559] c_ldd[1560] c_ldd[1561] c_ldd[1562] c_ldd[1563] c_ldd[1564] c_ldd[1565] c_ldd[1566] c_ldd[1567] c_ldd[1568] c_ldd[1569] c_ldd[1570] c_ldd[1571] c_ldd[1572] c_ldd[1573] c_ldd[1574] c_ldd[1575] c_ldd[1576] c_ldd[1577] c_ldd[1578] c_ldd[1579] c_ldd[1580] c_ldd[1581] c_ldd[1582] c_ldd[1583] c_ldd[1584] c_ldd[1585] c_ldd[1586] c_ldd[1587] c_ldd[1588] c_ldd[1589] c_ldd[1590] c_ldd[1591] c_ldd[1592] c_ldd[1593] c_ldd[1594] c_ldd[1595] c_ldd[1596] c_ldd[1597] c_ldd[1598] c_ldd[1599] c_ldd[1600] c_ldd[1601] c_ldd[1602] c_ldd[1603] c_ldd[1604] c_ldd[1605] c_ldd[1606] c_ldd[1607] c_ldd[1608] c_ldd[1609] c_ldd[1610] c_ldd[1611] c_ldd[1612] c_ldd[1613] c_ldd[1614] c_ldd[1615] c_ldd[1616] c_ldd[1617] c_ldd[1618] c_ldd[1619] c_ldd[1620] c_ldd[1621] c_ldd[1622] c_ldd[1623] c_ldd[1624] c_ldd[1625] c_ldd[1626] c_ldd[1627] c_ldd[1628] c_ldd[1629] c_ldd[1630] c_ldd[1631] c_ldd[1632] c_ldd[1633] c_ldd[1634] c_ldd[1635] c_ldd[1636] c_ldd[1637] c_ldd[1638] c_ldd[1639] c_ldd[1640] c_ldd[1641] c_ldd[1642] c_ldd[1643] c_ldd[1644] c_ldd[1645] c_ldd[1646] c_ldd[1647] c_ldd[1648] c_ldd[1649] c_ldd[1650] c_ldd[1651] c_ldd[1652] c_ldd[1653] c_ldd[1654] c_ldd[1655] c_ldd[1656] c_ldd[1657] c_ldd[1658] c_ldd[1659] c_ldd[1660] c_ldd[1661] c_ldd[1662] c_ldd[1663] c_ldd[1664] c_ldd[1665] c_ldd[1666] c_ldd[1667] c_ldd[1668] c_ldd[1669] c_ldd[1670] c_ldd[1671] c_ldd[1672] c_ldd[1673] c_ldd[1674] c_ldd[1675] c_ldd[1676] c_ldd[1677] c_ldd[1678] c_ldd[1679] c_ldd[1680] c_ldd[1681] c_ldd[1682] c_ldd[1683] c_ldd[1684] c_ldd[1685] c_ldd[1686] c_ldd[1687] c_ldd[1688] c_ldd[1689] c_ldd[1690] c_ldd[1691] c_ldd[1692] c_ldd[1693] c_ldd[1694] c_ldd[1695] c_ldd[1696] c_ldd[1697] c_ldd[1698] c_ldd[1699] c_ldd[1700] c_ldd[1701] c_ldd[1702] c_ldd[1703] c_ldd[1704] c_ldd[1705] c_ldd[1706] c_ldd[1707] c_ldd[1708] c_ldd[1709] c_ldd[1710] c_ldd[1711] c_ldd[1712] c_ldd[1713] c_ldd[1714] c_ldd[1715] c_ldd[1716] c_ldd[1717] c_ldd[1718] c_ldd[1719] c_ldd[1720] c_ldd[1721] c_ldd[1722] c_ldd[1723] c_ldd[1724] c_ldd[1725] c_ldd[1726] c_ldd[1727] c_ldd[1728] c_ldd[1729] c_ldd[1730] c_ldd[1731] c_ldd[1732] c_ldd[1733] c_ldd[1734] c_ldd[1735] c_ldd[1736] c_ldd[1737] c_ldd[1738] c_ldd[1739] c_ldd[1740] c_ldd[1741] c_ldd[1742] c_ldd[1743] c_ldd[1744] c_ldd[1745] c_ldd[1746] c_ldd[1747] c_ldd[1748] c_ldd[1749] c_ldd[1750] c_ldd[1751] c_ldd[1752] c_ldd[1753] c_ldd[1754] c_ldd[1755] c_ldd[1756] c_ldd[1757] c_ldd[1758] c_ldd[1759] c_ldd[1760] c_ldd[1761] c_ldd[1762] c_ldd[1763] c_ldd[1764] c_ldd[1765] c_ldd[1766] c_ldd[1767] c_ldd[1768] c_ldd[1769] c_ldd[1770] c_ldd[1771] c_ldd[1772] c_ldd[1773] c_ldd[1774] c_ldd[1775] c_ldd[1776] c_ldd[1777] c_ldd[1778] c_ldd[1779] c_ldd[1780] c_ldd[1781] c_ldd[1782] c_ldd[1783] c_ldd[1784] c_ldd[1785] c_ldd[1786] c_ldd[1787] c_ldd[1788] c_ldd[1789] c_ldd[1790] c_ldd[1791] c_ldd[1792] c_ldd[1793] c_ldd[1794] c_ldd[1795] c_ldd[1796] c_ldd[1797] c_ldd[1798] c_ldd[1799] c_ldd[1800] c_ldd[1801] c_ldd[1802] c_ldd[1803] c_ldd[1804] c_ldd[1805] c_ldd[1806] c_ldd[1807] c_ldd[1808] c_ldd[1809] c_ldd[1810] c_ldd[1811] c_ldd[1812] c_ldd[1813] c_ldd[1814] c_ldd[1815] c_ldd[1816] c_ldd[1817] c_ldd[1818] c_ldd[1819] c_ldd[1820] c_ldd[1821] c_ldd[1822] c_ldd[1823] c_ldd[1824] c_ldd[1825] c_ldd[1826] c_ldd[1827] c_ldd[1828] c_ldd[1829] c_ldd[1830] c_ldd[1831] c_ldd[1832] c_ldd[1833] c_ldd[1834] c_ldd[1835] c_ldd[1836] c_ldd[1837] c_ldd[1838] c_ldd[1839] c_ldd[1840] c_ldd[1841] c_ldd[1842] c_ldd[1843] c_ldd[1844] c_ldd[1845] c_ldd[1846] c_ldd[1847] c_ldd[1848] c_ldd[1849] c_ldd[1850] c_ldd[1851] c_ldd[1852] c_ldd[1853] c_ldd[1854] c_ldd[1855] c_ldd[1856] c_ldd[1857] c_ldd[1858] c_ldd[1859] c_ldd[1860] c_ldd[1861] c_ldd[1862] c_ldd[1863] c_ldd[1864] c_ldd[1865] c_ldd[1866] c_ldd[1867] c_ldd[1868] c_ldd[1869] c_ldd[1870] c_ldd[1871] c_ldd[1872] c_ldd[1873] c_ldd[1874] c_ldd[1875] c_ldd[1876] c_ldd[1877] c_ldd[1878] c_ldd[1879] c_ldd[1880] c_ldd[1881] c_ldd[1882] c_ldd[1883] c_ldd[1884] c_ldd[1885] c_ldd[1886] c_ldd[1887] c_ldd[1888] c_ldd[1889] c_ldd[1890] c_ldd[1891] c_ldd[1892] c_ldd[1893] c_ldd[1894] c_ldd[1895] c_ldd[1896] c_ldd[1897] c_ldd[1898] c_ldd[1899] c_ldd[1900] c_ldd[1901] c_ldd[1902] c_ldd[1903] c_ldd[1904] c_ldd[1905] c_ldd[1906] c_ldd[1907] c_ldd[1908] c_ldd[1909] c_ldd[1910] c_ldd[1911] c_ldd[1912] c_ldd[1913] c_ldd[1914] c_ldd[1915] c_ldd[1916] c_ldd[1917] c_ldd[1918] c_ldd[1919] c_ldd[1920] c_ldd[1921] c_ldd[1922] c_ldd[1923] c_ldd[1924] c_ldd[1925] c_ldd[1926] c_ldd[1927] c_ldd[1928] c_ldd[1929] c_ldd[1930] c_ldd[1931] c_ldd[1932] c_ldd[1933] c_ldd[1934] c_ldd[1935] c_ldd[1936] c_ldd[1937] c_ldd[1938] c_ldd[1939] c_ldd[1940] c_ldd[1941] c_ldd[1942] c_ldd[1943] c_ldd[1944] c_ldd[1945] c_ldd[1946] c_ldd[1947] c_ldd[1948] c_ldd[1949] c_ldd[1950] c_ldd[1951] c_ldd[1952] +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] 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c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] 0 49 -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 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-0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt index 8383773dba..20addda131 100644 --- a/examples/PACKAGES/pod/Ta/sample_ld.txt +++ b/examples/PACKAGES/pod/Ta/sample_ld.txt @@ -1,2 +1,2 @@ # Fix print output for fix ldprint -0.134391735306588 +0.265074145878138 diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 5222e9e600..936925d6b7 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,63 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 888dcb1b34..6924ac3e6c 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,28 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 -# quadratic POD potential -quadratic_pod_potential 0 +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# Add the following basename to the name of output files -basename_for_output_files Ta -# number of digits after the decimal point -precision_for_pod_coefficients 5 From 86abf4f68056320082d6b8e77b9e83f445bed63b Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 21:25:31 -0400 Subject: [PATCH 19/38] Fix input file bug and update examples --- doc/src/compute_pod_atom.rst | 19 +- doc/src/fitpod_command.rst | 16 +- doc/src/pair_pod.rst | 39 +- examples/PACKAGES/pod/InP/InP_centroids.pod | 9 - .../PACKAGES/pod/InP/InP_coefficients.pod | 610 +-- .../pod/InP/InP_projection_matrix.pod | 605 --- .../pod/InP/InP_training_analysis.pod | 3788 ++++++++--------- .../PACKAGES/pod/InP/InP_training_errors.pod | 8 +- examples/PACKAGES/pod/InP/README.md | 4 +- .../pod/InP/{InP_fit.pod => in.fitpod} | 0 .../pod/InP/{InP_mdrun.pod => in.pod} | 2 +- .../PACKAGES/pod/InP/log.22May24.fitpod.g++.1 | 163 + .../PACKAGES/pod/InP/log.22May24.fitpod.g++.4 | 163 + .../PACKAGES/pod/InP/log.22May24.pod.g++.1 | 155 + .../PACKAGES/pod/InP/log.22May24.pod.g++.4 | 155 + examples/PACKAGES/pod/Ta/README.md | 4 +- examples/PACKAGES/pod/Ta/Ta_centroids.pod | 5 - examples/PACKAGES/pod/Ta/Ta_coeff.pod | 114 +- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 114 +- .../PACKAGES/pod/Ta/Ta_projection_matrix.pod | 123 - .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 ++-- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 4 +- examples/PACKAGES/pod/Ta/dump_dd | 25 - examples/PACKAGES/pod/Ta/dump_ld | 25 - .../PACKAGES/pod/Ta/{Ta_fit.pod => in.fitpod} | 0 examples/PACKAGES/pod/Ta/in.pod | 45 + .../pod/Ta/{Ta_compute.pod => in.pod.compute} | 18 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 | 119 + .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 | 119 + .../pod/Ta/log.22May24.pod.compute.g++.1 | 293 ++ .../PACKAGES/pod/Ta/log.22May24.pod.g++.1 | 154 + .../PACKAGES/pod/Ta/log.22May24.pod.g++.4 | 154 + examples/PACKAGES/pod/Ta/pod.gdd.dat | 53 - examples/PACKAGES/pod/Ta/pod.ldd.dat | 53 - examples/PACKAGES/pod/Ta/sample_ld.txt | 2 - examples/PACKAGES/pod/test/Ta_coeff.pod | 63 + .../PACKAGES/pod/test/Ta_coefficients.pod | 63 + .../PACKAGES/pod/{Ta => test}/Ta_mdrun.pod | 2 +- examples/PACKAGES/pod/test/Ta_param.pod | 46 + examples/PACKAGES/pod/test/data.manybody | 164 + examples/PACKAGES/pod/test/in.test | 39 + potentials/Ta_coeff.pod | 114 +- src/KOKKOS/pair_pod_kokkos.cpp | 2 +- src/ML-POD/compute_pod_atom.cpp | 13 +- src/ML-POD/compute_pod_global.cpp | 10 +- src/ML-POD/compute_pod_local.cpp | 10 +- src/ML-POD/compute_podd_atom.cpp | 10 +- src/ML-POD/eapod.cpp | 196 +- src/ML-POD/eapod.h | 3 +- src/ML-POD/fitpod_command.cpp | 66 +- src/ML-POD/pair_pod.cpp | 13 +- 51 files changed, 4903 insertions(+), 3797 deletions(-) delete mode 100644 examples/PACKAGES/pod/InP/InP_centroids.pod delete mode 100644 examples/PACKAGES/pod/InP/InP_projection_matrix.pod rename examples/PACKAGES/pod/InP/{InP_fit.pod => in.fitpod} (100%) rename examples/PACKAGES/pod/InP/{InP_mdrun.pod => in.pod} (88%) create mode 100644 examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/Ta_centroids.pod delete mode 100644 examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod delete mode 100644 examples/PACKAGES/pod/Ta/dump_dd delete mode 100644 examples/PACKAGES/pod/Ta/dump_ld rename examples/PACKAGES/pod/Ta/{Ta_fit.pod => in.fitpod} (100%) create mode 100644 examples/PACKAGES/pod/Ta/in.pod rename examples/PACKAGES/pod/Ta/{Ta_compute.pod => in.pod.compute} (54%) create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/pod.gdd.dat delete mode 100644 examples/PACKAGES/pod/Ta/pod.ldd.dat delete mode 100644 examples/PACKAGES/pod/Ta/sample_ld.txt create mode 100644 examples/PACKAGES/pod/test/Ta_coeff.pod create mode 100644 examples/PACKAGES/pod/test/Ta_coefficients.pod rename examples/PACKAGES/pod/{Ta => test}/Ta_mdrun.pod (88%) create mode 100644 examples/PACKAGES/pod/test/Ta_param.pod create mode 100644 examples/PACKAGES/pod/test/data.manybody create mode 100644 examples/PACKAGES/pod/test/in.test diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 25570f194b..659e4733f3 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -20,16 +20,15 @@ Syntax .. code-block:: LAMMPS - compute ID group-ID pod/atom param.pod projection_matrix.pod centroids.pod - compute ID group-ID podd/atom param.pod projection_matrix.pod centroids.pod - compute ID group-ID pod/ldd param.pod projection_matrix.pod centroids.pod - compute ID group-ID pod/gdd param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/atom param.pod coefficients.pod + compute ID group-ID podd/atom param.pod coefficients.pod + compute ID group-ID pod/ldd param.pod coefficients.pod + compute ID group-ID pod/gdd param.pod coefficients.pod * ID, group-ID are documented in :doc:`compute ` command * pod/atom = style name of this compute command * param.pod = the parameter file specifies parameters of the POD descriptors -* projection_matrix.pod = the projection matrix file -* centroids.pod = the centroid file +* coefficients.pod = the coefficient file specifies coefficients of the POD potential Examples """""""" @@ -40,10 +39,10 @@ Examples compute dd all podd/atom Ta_param.pod compute ldd all pod/ldd Ta_param.pod compute gdd all podd/gdd Ta_param.pod - compute d all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute gdd all podd/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute d all pod/atom Ta_param.pod Ta_coefficients.pod + compute dd all podd/atom Ta_param.pod Ta_coefficients.pod + compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod + compute gdd all podd/gdd Ta_param.pod Ta_coefficients.pod Description """"""""""" diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index b2656743fb..8dd0db5c9e 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -8,14 +8,12 @@ Syntax .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential * Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential -* Ta_projection_matrix.pod (optional) = an input file that specifies a projection matrix for dimensionlity reduction via principal component analysis -* Ta_centroids.pod (optional) = an input file that specifies centroids of clusters computed using k-means algorithm Examples """""""" @@ -24,7 +22,6 @@ Examples fitpod Ta_param.pod Ta_data.pod fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Description """"""""""" @@ -220,13 +217,9 @@ successful training, a number of output files are produced, if enabled: * ``_test_errors.pod`` reports errors for the test data set * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential -* ``_projection_matrix.pod`` contains the projection matrix from the principal component analysis -* ``_centroids.pod`` contains the centroids of the atom clusters After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` are the two files needed to use the POD potential in LAMMPS. -If the number of environment clusters is greater than 1, then -``_projection_matrix.pod`` and ``_centroids.pod`` are also needed. See :doc:`pair_style pod ` for using the POD potential. Examples about training and using POD potentials are found in the directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. @@ -337,13 +330,6 @@ for example, fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod -However, if the number of clusters is greater than 1, then both the projection matrix and the centroids -must also be provided - -.. code-block:: LAMMPS - - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod - Restrictions """""""""""" diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index a853347fd9..276faa73f6 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -18,7 +18,7 @@ Examples .. code-block:: LAMMPS pair_style pod - pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta Description """"""""""" @@ -44,41 +44,20 @@ POD potential. The top of the coefficient file can contain any number of blank and comment lines (start with #), but follows a strict format after that. The first non-blank non-comment line must contain: -* POD_coefficients: *ncoeff* +* model_coefficients: *ncoeff* *nproj* *ncentroid* -This is followed by *ncoeff* coefficients, one per line. The coefficient +This is followed by *ncoeff* coefficients, *nproj* projection matrix entries, +and *ncentroid* centroid coordinates, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The projection matrix file (``Ta_projection_matrix.pod``) contains a matrix of the -principal component analysis. This matrix is used to project the per-atom descriptors -onto a low-dimensional descriptor space. The top of the projection matrix file can -contain any number of blank and comment lines (start with #), but follows a strict format -after that. The first non-blank non-comment line must contain: - -* projection_matrix: *nentry* - -This is followed by *nentry* entries, one per line. The projection matrix -file is generated by using :doc:`fitpod ` when the number of environment clusters is greater than 1. - -The centroid matrix file (``Ta_centroids.pod``) contains centroids of the atom clusters -computed by applying the k-means algorithm to the low-dimensional descriptor space. -The top of the centroid file can contain any number of blank and comment lines (start with #), -but follows a strict format after that. The first non-blank non-comment line must contain: - -* centroids: *nentry* - -This is followed by *nentry* entries, one per line. The centroid -file is generated by using :doc:`fitpod -` when the number of environment clusters is greater than 1. - As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being phophorous, the pair_coeff command would look like this: .. code-block:: LAMMPS - pair_coeff * * pod InP_param.pod InP_coefficients.pod "" "" In In P P + pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the parameter and coefficient files, respectively. @@ -86,14 +65,6 @@ The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the POD 'P' element. -If the number of environment clusters is greater than 1, then both the projection matrix and the centroids -must also be provided - -.. code-block:: LAMMPS - - pair_coeff * * pod InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In In P P - - If a POD mapping value is specified as NULL, the mapping is not performed. This can be used when a *pod* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom diff --git a/examples/PACKAGES/pod/InP/InP_centroids.pod b/examples/PACKAGES/pod/InP/InP_centroids.pod deleted file mode 100644 index a9c78411f0..0000000000 --- a/examples/PACKAGES/pod/InP/InP_centroids.pod +++ /dev/null @@ -1,9 +0,0 @@ -centroids: 8 --23.434570721059636 -0.158270519167870 --41.863652345708438 --1.266628798618644 --13.129952230200592 -1.306603727667970 --24.529602202015035 --0.220133155905198 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod index 99a2124222..faccfa072d 100644 --- a/examples/PACKAGES/pod/InP/InP_coefficients.pod +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -1,305 +1,305 @@ -POD_coefficients: 304 --3.756145 -915.036866 --370.882412 --141.278301 -97.138781 --59.237709 -9.978819 -87.208596 --10.943366 -14.385053 --2.245510 -0.779605 --0.138280 -114.298377 --2632.011029 --868.138442 --1038.222895 -2431.743008 -32.017366 -139.475051 -29.153383 -39.155395 --190.025470 --16.363070 -18.695245 -13.392082 -12.854322 -7.312343 -1.677312 --9.236639 --2.227022 -0.137983 -6.448134 --0.385925 -0.271922 -0.111023 --1.264504 --0.711589 -449.854760 --500.045121 -552.500656 --1638.244872 --1311.611130 --24.759779 --13.945572 --40.076207 -44.683348 -35.947686 --0.429545 -16.807084 --1.941941 -26.120172 -28.548942 --1.780324 --1.908697 -4.280384 --5.852357 --11.518334 -0.285224 -0.210958 --1.153268 -0.744728 -2.765199 --365.496121 -892.171239 -616.372680 --809.030655 --241.620068 -60.340357 --50.219786 --89.380361 -47.696930 -12.385315 --11.306362 --0.466480 -20.909422 -0.768963 --0.296904 --1.434543 -0.089642 --3.273495 -1.085592 -1.626779 -0.063424 -0.501701 --0.025258 --1.127260 --0.619244 --949.904565 -11176.190144 -1039.103002 --8712.879364 -11.008960 --193.378572 --17.836786 -192.984704 --1.222065 -0.201159 --0.297412 -10.195036 -0.118129 --2.486829 -0.340925 -0.180042 -2065.624906 -11899.375864 --7133.587017 --2959.770198 --36.690872 --156.658982 -112.895502 -64.058448 --0.188397 -8.822332 --2.515379 -0.832330 --0.808753 --3.112958 -2.172739 -1.683959 --4.027398 -4130.481475 --2196.808994 --5640.599134 -2.087372 --34.053571 -35.637344 -106.884760 -0.405356 -6.364494 --0.010943 -2.712120 --0.263886 --0.604429 -0.790930 -1.092749 -593.962713 --2784.978456 --1100.822142 -4423.987389 --20.026709 -47.243380 -34.800041 --101.486918 --1.912053 --0.111203 -3.998776 --2.767314 --0.189513 -0.793266 --0.405017 --1.116336 -4.808794 -86.983293 --10.892769 -14.418835 --2.305344 -0.734975 --0.098547 -170.986963 --54.126259 --23.641999 -28.157039 --15.185617 -2.919836 --185.863773 --1165.677882 --1256.875726 -1133.909756 -814.739845 -9.897580 -31.321870 -40.412014 --39.204498 --50.868499 -3.270285 -19.578595 -12.683223 --13.441589 -2.022419 -1.483107 --4.388036 -0.944609 -3.110019 --2.163702 -0.160518 --0.197697 --1.121361 -1.024163 -2.077613 --78.450943 -15.692224 -1379.698343 --267.948371 --631.505151 -0.762350 --28.381520 --104.314485 -40.729427 -54.966237 -4.535877 -13.738747 -2.994393 --10.950840 --4.058204 -1.099710 --1.782475 -3.173624 -2.605025 --1.835176 -0.063388 -0.124455 --0.881478 --0.703919 -0.712691 --566.976235 -363.909387 --300.511138 --1421.595077 --1083.269679 -45.549828 --7.798361 -24.343595 -71.828237 -60.794350 --2.099838 --9.821252 --6.487770 -9.427038 -6.384200 --0.836024 -3.533183 -2.740755 --3.602108 --3.862687 --0.122999 --0.147077 --0.378789 --0.233067 -0.445734 --237.616904 -442.987918 -2104.056672 --2383.193967 -0.587597 --6.358477 --17.814333 -72.325027 --0.422080 -1.198227 -3.257239 -6.944705 -0.255203 --0.887544 --0.316351 -0.345711 --242.892910 -4329.457658 -535.051167 --4571.445087 --9.582037 --62.988688 -20.312004 -169.640653 --2.787728 -2.114743 -7.272359 -21.209930 -0.905021 --1.154036 --1.376331 --1.148188 -129.323034 -5953.312757 -668.498367 --83.936533 -3.423705 --126.968122 --14.921031 -41.788211 -1.416157 --5.278275 --0.463593 -8.009284 -0.030251 --0.765059 --0.826332 -0.103578 -147.352085 -4404.526083 -3775.205468 --2328.163140 --5.417580 --107.432622 --70.185215 -74.892287 --0.424265 --6.620156 --2.180281 -5.588424 --0.222489 --0.435211 -0.034084 -0.388565 +model_coefficients: 304 0 0 +-3.756301 +914.674801 +-370.747265 +-141.227291 +97.101196 +-59.216907 +9.975284 +87.329406 +-10.969150 +14.411744 +-2.270453 +0.798817 +-0.121719 +114.805574 +-2631.563672 +-869.027988 +-1038.286258 +2431.480027 +31.972558 +139.437898 +29.230520 +39.179879 +-189.998549 +-16.358691 +18.699184 +13.386293 +12.847911 +7.310155 +1.677341 +-9.237073 +-2.228285 +0.137303 +6.446888 +-0.385837 +0.272000 +0.111052 +-1.264342 +-0.711451 +450.463638 +-499.339551 +550.704146 +-1638.278950 +-1311.408792 +-24.811632 +-14.000684 +-39.928838 +44.690659 +35.934791 +-0.425535 +16.810067 +-1.951262 +26.118670 +28.549237 +-1.779991 +-1.907896 +4.278671 +-5.852529 +-11.518503 +0.285252 +0.210939 +-1.153276 +0.744801 +2.765281 +-365.425648 +892.154409 +616.198109 +-808.930752 +-241.494545 +60.329248 +-50.220263 +-89.366098 +47.692144 +12.376825 +-11.304060 +-0.465577 +20.908593 +0.768057 +-0.296966 +-1.434787 +0.089423 +-3.273582 +1.085951 +1.627005 +0.063449 +0.501713 +-0.025247 +-1.127277 +-0.619276 +-950.742997 +11175.508296 +1041.077100 +-8713.542159 +11.024588 +-193.368092 +-17.871650 +193.000879 +-1.221800 +0.201038 +-0.297456 +10.197177 +0.118306 +-2.486775 +0.340362 +0.179573 +2064.315112 +11898.567992 +-7130.614814 +-2965.017905 +-36.665484 +-156.646217 +112.838247 +64.147104 +-0.187677 +8.822337 +-2.516814 +0.833110 +-0.808597 +-3.112898 +2.172317 +1.684634 +-5.757502 +4129.051881 +-2191.420379 +-5640.863432 +2.123836 +-34.024960 +35.525113 +106.884920 +0.406772 +6.365527 +-0.015093 +2.711538 +-0.263692 +-0.604293 +0.790243 +1.092726 +593.864089 +-2785.368577 +-1100.723468 +4424.744171 +-20.023164 +47.252092 +34.797296 +-101.504738 +-1.911711 +-0.110737 +3.998625 +-2.768303 +-0.189524 +0.793288 +-0.405026 +-1.116385 +4.808874 +86.919761 +-10.887316 +14.382398 +-2.271034 +0.710124 +-0.114050 +170.975102 +-54.119757 +-23.638119 +28.153323 +-15.183264 +2.919447 +-185.866164 +-1165.581453 +-1256.610349 +1133.815010 +814.761739 +9.901474 +31.315227 +40.389531 +-39.201068 +-50.871475 +3.268994 +19.578821 +12.684861 +-13.440885 +2.022633 +1.483279 +-4.388229 +0.944679 +3.110080 +-2.163427 +0.160512 +-0.197641 +-1.121333 +1.023995 +2.077494 +-78.649494 +15.740666 +1379.998028 +-267.931116 +-631.685867 +0.779724 +-28.384680 +-104.334909 +40.727192 +54.977623 +4.534376 +13.738711 +2.994157 +-10.950852 +-4.057951 +1.099589 +-1.782453 +3.174200 +2.605193 +-1.835511 +0.063386 +0.124447 +-0.881517 +-0.703873 +0.712785 +-567.114384 +363.884433 +-300.309621 +-1421.591050 +-1083.371637 +45.559123 +-7.797512 +24.330267 +71.829748 +60.799510 +-2.099976 +-9.821055 +-6.488823 +9.426431 +6.385231 +-0.836215 +3.533300 +2.741734 +-3.602311 +-3.863372 +-0.122980 +-0.147120 +-0.378902 +-0.232987 +0.445875 +-237.448044 +442.663085 +2103.157345 +-2382.920549 +0.583996 +-6.353184 +-17.798247 +72.320744 +-0.422216 +1.198193 +3.257409 +6.944903 +0.255190 +-0.887514 +-0.316214 +0.345565 +-242.443134 +4329.522091 +534.487792 +-4571.367114 +-9.591790 +-62.990215 +20.323544 +169.640829 +-2.788146 +2.114659 +7.272737 +21.210166 +0.904969 +-1.154060 +-1.376235 +-1.148246 +129.689234 +5953.209838 +667.823321 +-83.797221 +3.417016 +-126.968016 +-14.909772 +41.785404 +1.415997 +-5.278588 +-0.463605 +8.009232 +0.030211 +-0.765006 +-0.826223 +0.103515 +147.565462 +4404.556538 +3774.833555 +-2327.923578 +-5.422196 +-107.433002 +-70.175719 +74.887031 +-0.424490 +-6.620110 +-2.179770 +5.588150 +-0.222514 +-0.435209 +0.034179 +0.388588 diff --git a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod deleted file mode 100644 index e763b0acdf..0000000000 --- a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod +++ /dev/null @@ -1,605 +0,0 @@ -projection_matrix: 604 - -0.004243814352167 --0.000448397839713 --0.016983432235848 --0.001966255722913 -0.029010522561179 -0.003762443132787 -0.039911387659253 -0.005314048931287 -0.062720732404074 -0.003974941916687 -0.149105158115930 --0.006385178431929 --0.012144265525053 -0.000691773161962 --0.048756265240017 -0.003162850333944 -0.088936305131128 --0.007476564488709 -0.097191101104149 --0.012420842104229 -0.049530921529631 --0.007497348608745 --0.061866651906812 -0.019069047297503 --0.000492419081414 --0.000293862032664 --0.000002635581044 --0.000003065342642 --0.000168331478341 --0.000105808377301 --0.000004173787128 --0.000018813205626 --0.000108880499290 --0.000076115651045 --0.007951266916205 --0.005095861985029 --0.000044609617755 --0.000050327409131 --0.002723300141994 --0.001834663825885 --0.000070415842279 --0.000310522263376 --0.001765120688164 --0.001315649797538 --0.023386281521888 --0.016474739963351 --0.000147608215330 --0.000179462143587 --0.008051097347282 --0.005979346101489 --0.000236412343751 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--0.000046759090854 -0.157389361507046 -0.056878643804038 --0.000405025462965 --0.000213671493662 -0.052324137472395 -0.018933274335553 -0.000203147566276 -0.000218299918859 -0.245967893998624 -0.024575433341962 --0.000754452416584 --0.000209604853992 -0.081544840674947 -0.007743464161359 -0.000349367419741 -0.000209064852207 --0.001230136588862 --0.000337531532999 --0.000007137707136 --0.000010431721982 --0.000413846800457 --0.000115463923562 --0.000002766814333 --0.000004181778913 --0.078699017434422 --0.016465828563563 --0.000400632373361 --0.000507567012697 --0.026460121750950 --0.005630473407170 --0.000151421376173 --0.000195447572282 -0.468155853700693 -0.034823482766763 -0.001805690344462 -0.001521766130495 -0.157268809833729 -0.012079599694503 -0.000653304625520 -0.000522483743620 -0.602381431761162 --0.079991950959401 -0.002295801196837 --0.000242138286832 -0.202444343814270 --0.026482064831284 -0.000861364047583 --0.000238214039069 --0.012226896113148 --0.000932500945902 --0.049083431448613 --0.004092573914738 -0.089518424588439 -0.009115996357403 -0.097785799251740 -0.013724413892259 -0.049820509647986 -0.007127301158170 --0.062092718277618 --0.022378047710201 --0.004404753318075 -0.000487504451262 --0.017616667327022 -0.002081858452255 -0.030092146728501 --0.003880243176274 -0.040964387832786 --0.004616133657290 -0.063390755819338 --0.001660648151064 -0.149528787128692 -0.011961560052374 --0.003813371751048 -0.000134072258781 --0.000018144274198 -0.000031131173424 --0.001278648970163 -0.000054812075364 --0.000803011786921 --0.000073971482474 --0.000993540008006 -0.000038364255999 --0.061274032280592 -0.000661366417198 --0.000250478214415 -0.000415318094326 --0.020532980018473 -0.000355898305839 --0.012907278407709 --0.001459099219519 --0.015948512194132 -0.000194853573859 --0.202775160825397 --0.009139699488808 --0.000612837183666 -0.000918250096359 --0.067898565844389 --0.002714256695538 --0.042907823051867 --0.006518793046442 --0.052737171449236 --0.002337830973255 --0.241007696325441 --0.034168333688619 --0.000377095659786 -0.000374435522078 --0.080642894376437 --0.011129949082996 --0.050993697234135 --0.011373266873021 --0.062535001052447 --0.009068556581797 --0.063960115282393 --0.008143992460562 --0.001052849674180 -0.001835409942864 --0.021905272529165 --0.001726698660434 --0.013762279892575 --0.000559089568925 --0.017183168490284 --0.000783063481736 --0.001382777237443 -0.000294033920047 -0.000004716560766 --0.000006439340186 --0.000459923951026 -0.000096914555600 -0.000004923535550 --0.000004448407888 --0.000298601860170 -0.000048356947992 --0.022186033550099 -0.004667372632877 -0.000075137391522 --0.000102110587662 --0.007378005239775 -0.001536091192463 -0.000079926771487 --0.000071161516058 --0.004788786272620 -0.000761291071410 --0.068678704927845 -0.012325786564039 -0.000235108114063 --0.000323941301581 --0.022828292254285 -0.004024896911810 -0.000257295567266 --0.000230925785918 --0.014823491066056 -0.001891423288758 --0.100759806024402 -0.008321015266594 -0.000255331033594 --0.000338282838253 --0.033436247367461 -0.002535839749148 -0.000312827379302 --0.000245180539002 --0.021770272933612 -0.000716621903578 --0.078053466272121 --0.003017521453356 -0.000021857885681 -0.000010241211952 --0.025784530499618 --0.001370675974631 -0.000087588158589 -0.000009567165488 --0.016815801701082 --0.001517460807867 --0.000539023222029 -0.000345672730586 --0.000009826363035 -0.000011380748242 --0.000190423473538 -0.000131627700580 --0.000014713770041 -0.000034050136371 --0.000127288910267 -0.000098928298446 --0.008675206006971 -0.005838286568160 --0.000152262854438 -0.000172443258317 --0.003061428624295 -0.002204356691827 --0.000228275964039 -0.000528345965949 --0.002046014151353 -0.001644839940050 --0.025500290862331 -0.018429464525181 --0.000449355979854 -0.000504709046139 --0.009021554069402 -0.006950673198862 --0.000681118080447 -0.001633222729945 --0.006051250348326 -0.005194278773949 --0.047026712016509 -0.031830424694789 --0.000545792409645 -0.000509495217734 --0.016292919615342 -0.011530596306478 --0.000740671637775 -0.001596958985551 --0.010735824615215 -0.008302900688980 --0.109228582541899 -0.044176223560653 --0.000835644809118 -0.000602035508303 --0.036964259544421 -0.015391985140466 --0.000788285269253 -0.000661363612553 --0.023673238785973 -0.010467081144765 --0.001227405618489 -0.000316618876265 --0.000006062603630 -0.000010341507327 --0.000411486414204 -0.000108607592965 --0.000002349331459 -0.000004233245672 --0.078451524813376 -0.015314537267026 --0.000319203550450 -0.000516802438103 --0.026281502097780 -0.005257768105072 --0.000119242992715 -0.000205437025764 -0.466038373987892 --0.029178670362237 -0.001257666146122 --0.001704547356181 -0.155978863332279 --0.010297978852149 -0.000433330282692 --0.000636663997805 -0.597227863380246 -0.077816252315946 -0.000833529286815 --0.000506156457501 -0.199781672862348 -0.025527316819786 -0.000244707729830 --0.000140154042785 --0.000455376387949 -0.000229948043212 --0.000002472532066 -0.000004712114494 --0.000152953711858 -0.000078495727422 -0.000000338230288 --0.000000360859451 --0.029136612777516 -0.013799282190227 --0.000139993903430 -0.000263812329057 --0.009780289217733 -0.004704562012258 -0.000021710674742 --0.000022814800470 -0.161313784301286 --0.057923615902712 -0.000616526889350 --0.001121991597638 -0.054113233407491 --0.019808321847904 --0.000122804427511 -0.000130458777448 -0.250931971040016 --0.027657475082279 -0.000481349007132 --0.000749811010274 -0.084043072875798 --0.009714355997889 --0.000155477963747 -0.000144783118865 --0.000180116300720 -0.000155869917826 -0.000000849566886 --0.000001583749503 --0.000059747811065 -0.000051419500944 --0.000000737502771 -0.000000720558647 --0.011646836228092 -0.010357748550691 -0.000053506031996 --0.000099754977383 --0.003863958859690 -0.003418764557034 --0.000046806374029 -0.000044077190705 -0.061261704097637 --0.052255673378112 --0.000288966174454 -0.000550660175339 -0.020317133050685 --0.017220337488792 -0.000255630070055 --0.000235634506388 -0.118116206451882 --0.077737804143213 --0.000361020705871 -0.000669814537766 -0.039156431879302 --0.025495143642367 -0.000385123023551 --0.000275639401403 --0.000081055124472 -0.000135227933809 --0.000001871380134 -0.000002646174864 --0.000029124145189 -0.000048636102194 --0.000001094558328 -0.000001327465814 --0.005329272559392 -0.009292863144546 --0.000113060834184 -0.000158406488868 --0.001905950147515 -0.003315872691631 --0.000064844671936 -0.000077667947915 -0.027489381310256 --0.051665952613251 -0.000565492076783 --0.000800847633743 -0.009836720206176 --0.018381194840225 -0.000320485558068 --0.000378757732354 -0.069537985598081 --0.126243127266540 -0.000784485487961 --0.000949909358861 -0.024053520564699 --0.043501142651057 -0.000376046558083 --0.000394730222178 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod index e02d1be0fc..c5978b4f41 100644 --- a/examples/PACKAGES/pod/InP/InP_training_analysis.pod +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -1,1932 +1,1932 @@ # Bulk.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 + 1 8 198.155287 -38.7142527 -38.72767843 0.001678216549 6.295437039e-14 0 1.001296846e-14 # EOS.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 2 4 100.2503986 -19.3411939 -19.33946215 0.000432937901 0.06711077446 0.004696 0.01040792515 - 3 4 87.78666244 -18.9750685 -18.99216114 0.00427316057 0.09218513312 0.015096 0.01790085321 - 4 4 84.97085209 -18.74485338 -18.75980296 0.003737395097 0.1445523835 0.026416 0.02852753697 - 5 4 82.52133779 -18.48336192 -18.49408247 0.002680136688 0.2044478342 0.036914 0.04029055713 - 6 4 80.35345611 -18.19667513 -18.20222587 0.001387686036 0.2609903315 0.055734 0.0528250076 - 7 4 78.40832856 -17.88702309 -17.88899513 0.0004930098158 0.3331476223 0.063452 0.06612341188 - 8 4 76.64099144 -17.55847453 -17.55730043 0.0002935252758 0.4033106817 0.080334 0.08066510374 - 9 4 75.04528905 -17.21835992 -17.2153404 0.0007548798392 0.5044813724 0.087346 0.09876144045 - 10 4 73.54481067 -16.85564565 -16.85354169 0.0005259898208 0.6207864099 0.104282 0.1209253991 - 11 4 95.10547773 -19.29849165 -19.30657301 0.002020340278 0.01107668894 0.007376 0.0006385367614 - 12 4 91.0912603 -19.16490812 -19.18005062 0.003785625136 0.04261554151 0.009042 0.008629935785 - 13 4 133.5525685 -17.87016647 -17.83772988 0.008109148038 0.0602345329 0.00984 0.01168961323 - 14 4 103.4647206 -19.30816226 -19.30159325 0.001642253494 0.08325182527 0.004756 0.01308313896 - 15 4 107.3699915 -19.20438932 -19.20780056 0.0008528092364 0.0505469262 0.000514 0.00834610983 - 16 4 112.3942784 -19.04495799 -19.02621709 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272 8 200.201625 -18.74685752 -18.74847294 0.0002019271788 30.88282142 30.87108939 0.003456478837 - 273 8 200.201625 -18.65917042 -18.66050137 0.0001663689648 31.37020992 31.34839688 0.009203504359 - 274 8 200.201625 -17.73748574 -17.72226746 0.001902285438 35.40937173 35.4991231 0.01420837172 - 275 8 200.201625 -18.610003 -18.61280191 0.0003498640165 31.47877009 31.47627702 0.002761248557 - 276 8 200.201625 -18.77766109 -18.77926611 0.0002006278251 30.77405825 30.75201265 0.004214606679 - 277 8 200.201625 -18.79982672 -18.80113601 0.0001636608338 30.743921 30.70416935 0.006517923228 - 278 8 200.201625 -18.58554414 -18.58622087 8.459156242e-05 31.52253348 31.5380751 0.004536988386 - 279 8 200.201625 -18.78245891 -18.78332932 0.0001088014683 30.69358104 30.68923945 0.002368530986 - 280 8 200.201625 -18.40542282 -18.40404938 0.0001716805235 32.51640923 32.52382115 0.008548277568 - 281 8 200.201625 -18.74365964 -18.74540916 0.0002186901769 30.94868239 30.92452189 0.006196138967 - 282 8 200.201625 -18.73341031 -18.73534983 0.0002424404561 31.00440841 30.97910612 0.007054536992 - 283 8 200.201625 -18.81192341 -18.8134127 0.0001861617079 30.70469488 30.65993833 0.005915631407 - 284 8 200.201625 -18.41561899 -18.41797991 0.0002951147155 32.38543522 32.38768122 0.003707460316 - 285 8 200.201625 -18.5317211 -18.53413003 0.0003011163041 31.8767818 31.87155042 0.005322793137 - 286 8 200.201625 -18.66871033 -18.66826987 5.505770729e-05 31.15085834 31.16861455 0.003446438448 - 287 8 200.201625 -18.60630673 -18.60668646 4.746582857e-05 31.63811981 31.62081008 0.01069507317 - 288 8 200.201625 -18.78703588 -18.78856529 0.0001911757436 30.74769271 30.72095906 0.004614612028 - 289 8 200.201625 -18.75601808 -18.75078927 0.00065360096 30.72887958 30.76438387 0.005059010188 - 290 8 200.201625 -17.7129675 -17.6965478 0.002052462316 35.51566886 35.60991003 0.01466783463 - 291 8 200.201625 -18.80600947 -18.80734294 0.0001666837627 30.6992936 30.66240229 0.005083869439 - 292 8 200.201625 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-18.79330401 0.0002103743358 30.69661757 30.67688332 0.003966582586 - 323 8 200.201625 -18.52725227 -18.52778204 6.622159441e-05 31.96417252 31.95690629 0.009161930589 - 324 8 200.201625 -18.6688939 -18.67017106 0.0001596455592 31.33112272 31.30774889 0.009375926019 - 325 8 200.201625 -18.3153962 -18.31454982 0.0001057973448 32.68571784 32.68887063 0.01515603374 - 326 8 200.201625 -18.25492647 -18.25209125 0.0003544028017 33.16939425 33.19261114 0.008783522234 - 327 8 200.201625 -18.2641346 -18.26131527 0.0003524158559 33.13205667 33.15470979 0.008909186979 - 328 8 200.201625 -18.24007523 -18.23576264 0.0005390732084 33.25275952 33.28122576 0.01027392402 - 329 8 200.201625 -18.57665965 -18.57834149 0.0002102297531 31.57566569 31.58679659 0.00307899856 - 330 8 200.201625 -18.0882226 -18.08078438 0.0009297769784 33.91362394 33.96153029 0.01194284712 - 331 8 200.201625 -18.15965004 -18.1541524 0.0006872052861 33.59878186 33.63615606 0.01079209289 - 332 8 200.201625 -18.80661963 -18.80812943 0.00018872475 30.70053525 30.66226658 0.005174625061 - 333 8 200.201625 -18.46033085 -18.45862654 0.0002130389111 32.05073555 32.06781818 0.01112867631 - 334 8 200.201625 -18.73243289 -18.7335534 0.0001400632911 31.06929635 31.03524619 0.009802324909 - 335 8 200.201625 -18.75269416 -18.7539424 0.0001560298114 30.83061704 30.82626173 0.002471743379 - 336 8 200.201625 -18.53046841 -18.53130782 0.0001049263894 31.9374137 31.93006002 0.008521753487 - 337 8 200.201625 -18.74204457 -18.7439547 0.0002387664447 30.9524984 30.92891554 0.00607764811 - 338 8 200.201625 -18.7665218 -18.76303401 0.00043597323 30.69294511 30.72149267 0.003611657898 - 339 8 200.201625 -18.43371728 -18.4360942 0.0002971144529 32.30744058 32.30814542 0.003830893703 - 340 8 200.201625 -18.78218402 -18.78367204 0.000186002733 30.77701412 30.74912507 0.005222866972 - 341 8 200.201625 -18.79078245 -18.79244275 0.0002075369642 30.73755355 30.70862765 0.004923333276 - 342 8 200.201625 -18.29590831 -18.29577447 1.67305315e-05 32.95114108 32.96461268 0.005739068568 - 343 8 200.201625 -18.73699201 -18.73895195 0.0002449923934 30.98694254 30.96153909 0.006931951848 - 344 8 200.201625 -18.69166894 -18.6904893 0.0001474545002 31.04226381 31.06287081 0.003759996309 - 345 8 200.201625 -18.33823458 -18.34245514 0.0005275700442 32.67607529 32.68013891 0.003702143568 - 346 8 200.201625 -18.81117324 -18.81259133 0.0001772608136 30.70204505 30.65860384 0.005525059788 - 347 8 200.201625 -18.7815753 -18.78237822 0.0001003648013 30.69309041 30.6903958 0.002166806307 - 348 8 200.201625 -18.63535415 -18.63785271 0.0003123197606 31.39303077 31.38434601 0.004271968099 - 349 8 200.201625 -17.97637127 -17.96935603 0.0008769052212 34.36710822 34.41867543 0.009993624349 - 350 8 200.201625 -18.21251746 -18.21701939 0.000562741807 33.22500876 33.23095042 0.00491100548 - 351 8 200.201625 -18.79785536 -18.79944176 0.000198299474 30.70066385 30.6722835 0.004605598768 - 352 8 200.201625 -17.79089161 -17.79759717 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-1040.046627 0.001223609217 0.5246572602 0.2544630439 0.009210089878 + 821 216 5415.868678 -1039.784791 -1040.048072 0.001218892596 0.5065173074 0.1307610506 0.008805855102 + 822 216 5415.868678 -1039.785891 -1040.047681 0.001211994738 0.5004783679 0.1384518274 0.008649415031 + 823 216 5415.868678 -1039.786287 -1040.048038 0.00121180898 0.5175289273 0.08134266113 0.008734825384 + 824 216 5415.868678 -1039.786273 -1040.047773 0.00121064837 0.5361902605 0.09315793582 0.008934301572 + 825 216 5415.868678 -1039.787684 -1040.047133 0.001201148943 0.5319223186 0.06687219325 0.008900748196 + 826 216 5415.868678 -1039.789831 -1040.045233 0.001182416907 0.527942943 0.08595855114 0.009012583417 + 827 216 5415.868678 -1039.719247 -1039.962403 0.001125723319 1.142002702 1.1595725 0.01185348845 + 828 216 5415.868678 -1039.758684 -1039.990461 0.00107304533 0.7589264701 0.4417744661 0.009895997148 + 829 216 5415.868678 -1039.769672 -1039.988357 0.001012432308 0.6587898325 0.3432431721 0.01053518293 + 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0.0106963318 - 839 216 5415.868678 -1045.082296 -1045.374654 0.001353508745 0.5533658024 0.2537893242 0.01066799452 - 840 216 5415.868678 -1045.082346 -1045.375055 0.001355135062 0.5495833183 0.2678066546 0.01067179427 - 841 216 5415.868678 -1045.082222 -1045.37638 0.001361843041 0.5425411691 0.3115796338 0.01067403399 - 842 216 5415.868678 -1045.080637 -1045.37952 0.001383714639 0.5509412215 0.399180933 0.01098606129 - 843 216 5415.868678 -875.3019787 -875.1039748 0.0009166848205 22.55026704 21.65242249 0.1134566256 - 844 216 5415.868678 -891.5587943 -891.3737103 0.0008568704952 14.33898347 15.02942454 0.1413271803 - 845 216 5415.868678 -1045.589053 -1045.918791 0.001526565082 0.2546208844 0.08711264222 0.005239305896 - 846 216 5415.868678 -1045.589519 -1045.91902 0.001525469197 0.2392037486 0.05122783398 0.005238090696 - 847 216 5415.868678 -1045.589801 -1045.919073 0.001524407726 0.2294435805 0.051086047 0.005328222173 - 848 216 5415.868678 -1045.589964 -1045.919187 0.00152418416 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+ 865 216 5415.868678 -1042.32413 -1042.753184 0.001986362246 0.7064879363 0.03353359845 0.0168270554 + 866 216 5415.868678 -1042.31072 -1042.744782 0.002009544989 0.8301452262 0.3864978695 0.01605311372 + 867 216 5415.868678 -1042.319118 -1042.7478 0.001984641017 0.7352830586 0.2784465482 0.01715606599 + 868 216 5415.868678 -1042.321577 -1042.750729 0.00198681364 0.7194060863 0.154138691 0.01680965884 + 869 216 5415.868678 -1042.322632 -1042.751675 0.001986312789 0.7196490673 0.1271175868 0.01672156891 + 870 216 5415.868678 -1042.323527 -1042.752367 0.00198536986 0.7157164229 0.07123730969 0.01674595253 + 871 216 5415.868678 -1042.324039 -1042.752493 0.001983585673 0.7149845404 0.08295995956 0.01685091534 + 872 216 5415.868678 -1042.324675 -1042.752825 0.001982176099 0.7068616533 0.05721258148 0.01691010466 + 873 216 5415.868678 -1042.325222 -1042.752919 0.001980076759 0.698505118 0.06234967692 0.01703858141 # iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 874 217 5415.868678 -1044.184743 -1044.368209 0.0008454650783 1.828402508 1.590246474 0.01172765685 - 875 217 5415.868678 -1044.235814 -1044.41869 0.0008427460362 0.4687641043 0.04093255819 0.01230527599 - 876 217 5415.868678 -1044.236038 -1044.418765 0.00084206063 0.4722561619 0.03129665068 0.0123603417 - 877 217 5415.868678 -1044.231472 -1044.415602 0.0008485245156 0.5462606548 0.3219369032 0.01236156157 - 878 217 5415.868678 -1044.233458 -1044.417297 0.0008471841354 0.4708331759 0.1309562771 0.0121415523 - 879 217 5415.868678 -1044.233967 -1044.417879 0.0008475235245 0.4679641222 0.08456632131 0.01216625865 - 880 217 5415.868678 -1044.234483 -1044.41819 0.0008465754236 0.4676022507 0.05834004719 0.01221268509 - 881 217 5415.868678 -1044.234656 -1044.418353 0.0008465316786 0.4698925295 0.03210812629 0.01223121179 - 882 217 5415.868678 -1044.234727 -1044.418397 0.0008464044069 0.4725562528 0.03769394437 0.01223242853 - 883 217 5415.868678 -1044.234997 -1044.418504 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1604.70183 -309.8794933 -309.8258097 0.0008388056284 1.437980235 2.20380512 0.05779115605 - 1149 64 1604.70183 -309.8769301 -309.8275635 0.0007713527711 1.442682302 2.20431713 0.05881236131 - 1150 64 1604.70183 -309.8698617 -309.828368 0.0006483385207 1.456639361 2.20988047 0.06076841279 - 1151 64 1604.70183 -309.8745659 -309.8282987 0.0007229249008 1.447218673 2.205565897 0.05956045903 - 1152 64 1604.70183 -309.8751502 -309.8292816 0.0007166965932 1.444468625 2.200711234 0.05942732844 - 1153 64 1604.70183 -309.876894 -309.8322164 0.0006980870326 1.436264194 2.185999735 0.05904323675 - 1154 64 1604.70183 -309.8803882 -309.8380237 0.0006619456023 1.419646393 2.156043025 0.05824731629 - 1155 64 1604.70183 -309.8872064 -309.8493878 0.0005909150198 1.386801415 2.094604659 0.05657607995 - 1156 64 1604.70183 -309.9002551 -309.8711276 0.0004551168635 1.322171922 1.974304378 0.05339947698 - 1157 64 1604.70183 -309.9240776 -309.9105879 0.0002107757394 1.19776339 1.739494388 0.04709599765 - 1158 64 1604.70183 -309.6353053 -309.6153095 0.0003124340142 0.6515553087 0.3247832504 0.0256553114 - 1159 64 1604.70183 -309.9624219 -309.9735887 0.0001744802149 0.9779995459 1.308701431 0.037387175 - 1160 64 1604.70183 -310.0017011 -310.0361345 0.0005380220477 0.7796196518 0.8981766384 0.02552330356 - 1161 64 1604.70183 -310.0036433 -310.0386054 0.0005462838527 0.8044175135 0.9679520871 0.02733703179 - 1162 64 1604.70183 -310.0147022 -310.0539583 0.0006133766872 0.7631750769 0.8749575048 0.02497782373 - 1163 64 1604.70183 -310.0419513 -310.0904039 0.0007570714943 0.6658632104 0.6430068668 0.02186984026 - 1164 64 1604.70183 -310.0696721 -310.1198924 0.0007846920739 0.6426457317 0.6616123356 0.02409482588 - 1165 64 1604.70183 -310.0858936 -310.1379828 0.0008138945053 0.5636695964 0.4935629591 0.01951872544 - 1166 64 1604.70183 -310.1078798 -310.1566017 0.0007612796268 0.5159424689 0.5032513707 0.01820581723 - 1167 64 1604.70183 -310.1216269 -310.1695802 0.0007492714497 0.4259260314 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1604.70183 -309.6583744 -309.6208955 0.0005856069534 0.5397504393 0.1627840742 0.02637764289 - 1188 64 1604.70183 -309.6654669 -309.6203363 0.0007051655972 0.5676374975 0.1825192619 0.02582782848 - 1189 64 1604.70183 -309.6719257 -309.620892 0.0007974018076 0.6002586829 0.1336064543 0.0260690822 - 1190 64 1604.70183 -309.6806101 -309.6193699 0.0009568793986 0.6689305421 0.2090184596 0.02873655977 - 1191 64 1604.70183 -309.5605312 -310.0309165 0.007349769088 0.9967984799 0.8565470368 0.03475570827 - 1192 64 1604.70183 -309.6060192 -310.0664563 0.007194329335 0.6339022122 0.03680205134 0.03522978684 - 1193 64 1604.70183 -309.6068663 -310.0665204 0.007182096547 0.6264560805 0.0486802411 0.03521236941 - 1194 64 1604.70183 -309.60665 -310.0666919 0.007188155192 0.627312282 0.02927834268 0.03473339461 - 1195 64 1604.70183 -309.6064923 -310.066714 0.007190963717 0.6283123971 0.03451481121 0.03464048645 - 1196 64 1604.70183 -309.6058385 -310.066808 0.007202647395 0.6297386535 0.01985463832 0.03485262087 - 1197 64 1604.70183 -309.6055619 -310.0668162 0.007207099912 0.6304509189 0.02495493993 0.03494834377 - 1198 64 1604.70183 -309.6048434 -310.066846 0.007218791348 0.6323968556 0.01344916451 0.03476062476 - 1199 64 1604.70183 -309.6048119 -310.0668458 0.007219279289 0.6324896306 0.01412536219 0.03473563069 - 1200 64 1604.70183 -309.5845616 -310.0551585 0.007353076704 0.7808800092 0.357326643 0.03573899284 - 1201 64 1604.70183 -309.5927658 -310.0589913 0.007284773515 0.695461443 0.2588645421 0.0383699539 - 1202 64 1604.70183 -309.59541 -310.0618428 0.007288011917 0.6766241768 0.1650632833 0.03708462068 - 1203 64 1604.70183 -309.5977426 -310.0632792 0.007274008781 0.6640417246 0.1621634578 0.03569625237 - 1204 64 1604.70183 -309.5997339 -310.0647059 0.007265188474 0.6591233782 0.1048719784 0.03582841076 - 1205 64 1604.70183 -309.602011 -310.0654337 0.007240978769 0.6580053225 0.11110601 0.03612368852 - 1206 64 1604.70183 -309.6041829 -310.0661409 0.007218093489 0.6471700661 0.0545589596 0.03548022544 - 1207 64 1604.70183 -309.6048764 -310.066204 0.007208243064 0.6443892186 0.05988659423 0.03526912734 + 1136 64 1604.70183 -309.5939689 -309.5645615 0.0004594904367 1.042473629 1.174034422 0.0423082882 + 1137 64 1604.70183 -309.6874561 -309.6192877 0.001065132154 0.7106242724 0.2107551128 0.02879623985 + 1138 64 1604.70183 -309.7092914 -309.6178884 0.0014281718 0.8449988237 0.3533983686 0.0292290749 + 1139 64 1604.70183 -309.7578248 -309.6208873 0.00213964818 1.09947422 0.8490534251 0.03107236882 + 1140 64 1604.70183 -309.8528493 -309.7123879 0.002194708792 1.372799186 1.843144508 0.03966184761 + 1141 64 1604.70183 -309.7939114 -309.7689498 0.0003900241713 1.650032012 2.44211318 0.0716667932 + 1142 64 1604.70183 -309.8870562 -309.8072173 0.001247482744 1.410939728 2.164385201 0.05176961502 + 1143 64 1604.70183 -309.8611093 -309.8197081 0.0006468937476 1.487048003 2.255019865 0.06269227362 + 1144 64 1604.70183 -309.88114 -309.8236384 0.0008984617601 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0.007273965626 0.6640478654 0.1621634578 0.03569638026 + 1204 64 1604.70183 -309.5997366 -310.0647059 0.007265145878 0.6591298982 0.1048719784 0.03582853501 + 1205 64 1604.70183 -309.6020137 -310.0654337 0.007240937093 0.6580124867 0.11110601 0.03612380008 + 1206 64 1604.70183 -309.6041855 -310.0661409 0.007218052914 0.6471776754 0.0545589596 0.03548033671 + 1207 64 1604.70183 -309.604879 -310.066204 0.007208202864 0.6443969767 0.05988659423 0.03526923837 # s_aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1208 64 1604.70183 -306.7940264 -306.8765446 0.001289347418 1.436190359 1.550741673 0.03721758762 - 1209 64 1604.70183 -306.8894549 -306.9635484 0.001157710078 0.6511021761 0.08313926166 0.03789594844 - 1210 64 1604.70183 -306.8878195 -306.9641139 0.001192100849 0.6612287631 0.04751845787 0.03761883389 - 1211 64 1604.70183 -306.886725 -306.9642579 0.001211450511 0.6683083001 0.05885677407 0.03743087052 - 1212 64 1604.70183 -306.8860368 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1604.70183 -306.8893942 -306.9613685 0.001124598956 0.6405257704 0.1314812763 0.03706073008 - 1223 64 1604.70183 -306.892665 -306.9618848 0.00108155889 0.6283523874 0.191630116 0.0400332208 - 1224 64 1604.70183 -306.8920247 -306.9622122 0.001096679517 0.6294900254 0.1490140669 0.03915852092 - 1225 64 1604.70183 -306.8905945 -306.9634019 0.001137615579 0.6415643672 0.07684625941 0.03832476246 + 1208 64 1604.70183 -306.7940335 -306.8765446 0.001289235701 1.436164002 1.550741673 0.03721963214 + 1209 64 1604.70183 -306.8894608 -306.9635484 0.001157618808 0.6511090306 0.08313926166 0.0378965797 + 1210 64 1604.70183 -306.8878253 -306.9641139 0.001192008889 0.66123524 0.04751845787 0.03761946759 + 1211 64 1604.70183 -306.886731 -306.9642579 0.00121135815 0.6683145743 0.05885677407 0.03743150591 + 1212 64 1604.70183 -306.8860427 -306.9645616 0.001226858211 0.6673999208 0.03569772073 0.03741220646 + 1213 64 1604.70183 -306.8855934 -306.9646359 0.001235038901 0.6673046679 0.04336334878 0.03745656827 + 1214 64 1604.70183 -306.8855103 -306.9647287 0.001237786422 0.6642990478 0.02612272166 0.03766276532 + 1215 64 1604.70183 -306.8854656 -306.9647237 0.001238408412 0.6636526089 0.03123046945 0.03772681043 + 1216 64 1604.70183 -306.8853289 -306.9647937 0.001241637613 0.6625514237 0.01837334842 0.03767702402 + 1217 64 1604.70183 -306.8852462 -306.9647952 0.00124295196 0.6622043602 0.02338071211 0.03765046774 + 1218 64 1604.70183 -306.8636478 -306.9489638 0.001333062663 0.858673314 0.4964505719 0.03180877204 + 1219 64 1604.70183 -306.8773749 -306.95465 0.001207424861 0.7196536467 0.3360787319 0.03519228092 + 1220 64 1604.70183 -306.883256 -306.9587198 0.001179121972 0.6761350656 0.1913594238 0.03562738463 + 1221 64 1604.70183 -306.8873328 -306.9598374 0.001132885177 0.6517047056 0.1824304626 0.03608290839 + 1222 64 1604.70183 -306.8894 -306.9613685 0.001124508142 0.6405294295 0.1314812763 0.0370611491 + 1223 64 1604.70183 -306.8926709 -306.9618848 0.001081467082 0.6283577276 0.191630116 0.04003386117 + 1224 64 1604.70183 -306.8920305 -306.9622122 0.001096588087 0.6294949169 0.1490140669 0.03915905711 + 1225 64 1604.70183 -306.8906004 -306.9634019 0.001137524229 0.6415705236 0.07684625941 0.0383253601 # s_iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1226 65 1604.70183 -308.3245323 -307.9990581 0.005007295468 2.779238427 3.441754242 0.0564733976 - 1227 65 1604.70183 -308.6062887 -308.4144059 0.00295204378 0.4578514533 0.08997623964 0.02420998641 - 1228 65 1604.70183 -308.6055773 -308.4146382 0.002937523765 0.4584084776 0.1092471882 0.02490085311 - 1229 65 1604.70183 -308.6045705 -308.4154013 0.00291029648 0.4693834391 0.06911367211 0.02432315421 - 1230 65 1604.70183 -308.6035094 -308.415618 0.002890637227 0.4809216623 0.08345509896 0.02444515726 - 1231 65 1604.70183 -308.603799 -308.4161263 0.002887272394 0.4697178201 0.05432206118 0.02420273158 - 1232 65 1604.70183 -308.6038418 -308.4162335 0.002886282025 0.4650675308 0.06705929869 0.02438636151 - 1233 65 1604.70183 -308.604266 -308.4165185 0.002888423507 0.4667061659 0.04128920457 0.02409367861 - 1234 65 1604.70183 -308.6042863 -308.41652 0.002888713037 0.4670287394 0.04492898089 0.0241174584 - 1235 65 1604.70183 -308.604936 -308.4167061 0.002895844076 0.4573130331 0.03427145373 0.02422200144 - 1236 65 1604.70183 -308.6051351 -308.4167327 0.002898497677 0.4543908288 0.04208936552 0.02430817684 - 1237 65 1604.70183 -308.553737 -308.3156704 0.00366256298 0.8384152044 1.095651338 0.03227305993 - 1238 65 1604.70183 -308.6054431 -308.4169299 0.002900203622 0.4563577741 0.03151013935 0.02443940782 - 1239 65 1604.70183 -308.6055104 -308.416954 0.002900867327 0.4570720962 0.03865944535 0.02450994651 - 1240 65 1604.70183 -308.6057944 -308.4170952 0.002903065087 0.4534296803 0.0222460715 0.02449898396 - 1241 65 1604.70183 -308.6058892 -308.4171212 0.002904121968 0.452244027 0.02719889895 0.02456219314 - 1242 65 1604.70183 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65 1604.70183 -308.6893707 -308.9170738 0.003503125018 0.6150577369 0.1352086416 0.03081898361 - 1253 65 1604.70183 -308.6888476 -308.9177141 0.003521023324 0.614005485 0.1628826239 0.03138986735 - 1254 65 1604.70183 -308.6881077 -308.9193611 0.003557743972 0.6232536546 0.08820903018 0.03105875083 - 1255 65 1604.70183 -308.6873139 -308.9195378 0.003572675242 0.6323740729 0.107968378 0.03120069735 - 1256 65 1604.70183 -308.6875174 -308.920185 0.00357950125 0.6228257887 0.06171824913 0.03056227961 - 1257 65 1604.70183 -308.6875078 -308.9201947 0.003579798697 0.6222215452 0.06652360994 0.03057202706 - 1258 65 1604.70183 -308.6874764 -308.9204921 0.003584857426 0.6255809959 0.03993431489 0.0304205104 - 1259 65 1604.70183 -308.6874161 -308.920519 0.003586197535 0.6272557332 0.04802080375 0.03043784453 - 1260 65 1604.70183 -308.6876272 -308.9206738 0.003585332618 0.6206944914 0.03157448802 0.03063747616 - 1261 65 1604.70183 -308.6876511 -308.9206785 0.003585038346 0.6195972909 0.03684938922 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config # atoms volume energy DFT energy energy error force DFT force force error - 1707 63 1604.70183 -302.4723576 -301.963864 0.008071327728 0.750320314 1.255303072 0.04115880017 - 1708 63 1604.70183 -302.5717944 -302.0639546 0.008060948739 0.6187173268 0.1439802587 0.02075508803 - 1709 63 1604.70183 -302.5825939 -302.0650808 0.008214492999 0.6244242428 0.1518789276 0.02150452627 - 1710 63 1604.70183 -302.59014 -302.0666063 0.008310058678 0.6199000426 0.06759786497 0.02257462601 - 1711 63 1604.70183 -302.5933588 -302.066815 0.008357838356 0.6199075929 0.07299485635 0.02333131964 - 1712 63 1604.70183 -302.594563 -302.0672434 0.008370152824 0.6302738409 0.03153428306 0.02339950165 - 1713 63 1604.70183 -302.5950667 -302.0673202 0.008376928291 0.6357038057 0.03175548866 0.0235473494 - 1714 63 1604.70183 -302.595721 -302.0673961 0.008386109012 0.6371111918 0.0141777282 0.02371652815 - 1715 63 1604.70183 -302.5957122 -302.067397 0.008385954944 0.637058473 0.01392129466 0.0237104142 - 1716 63 1604.70183 -302.4987961 -302.0161101 0.007661681659 0.474105986 0.5230398817 0.02392663237 - 1717 63 1604.70183 -302.503192 -302.0242245 0.007602659757 0.4439898591 0.3934456449 0.01954678748 - 1718 63 1604.70183 -302.5080122 -302.0319351 0.0075567795 0.4343489293 0.3097762997 0.01835626226 - 1719 63 1604.70183 -302.5166817 -302.041557 0.007541661249 0.4729204537 0.3339746283 0.02228314291 - 1720 63 1604.70183 -302.518487 -302.0422479 0.007559351126 0.496366544 0.3907744969 0.02355275633 - 1721 63 1604.70183 -302.5264636 -302.0489124 0.007580178774 0.517145529 0.3084001845 0.02236624687 - 1722 63 1604.70183 -302.5511037 -302.0592399 0.007807361893 0.6003767424 0.2324725691 0.02006996533 - 1723 63 1604.70183 -302.5569408 -302.0598006 0.007891115195 0.6221755331 0.264032255 0.02043092322 + 1707 63 1604.70183 -302.4723613 -301.963864 0.00807138611 0.7503228209 1.255303072 0.0411580261 + 1708 63 1604.70183 -302.5717986 -302.0639546 0.008061015576 0.6187164138 0.1439802587 0.02075486367 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0.3097762997 0.01835533205 + 1719 63 1604.70183 -302.5166858 -302.041557 0.007541726152 0.4729170245 0.3339746283 0.022282543 + 1720 63 1604.70183 -302.5184911 -302.0422479 0.007559415992 0.4963638653 0.3907744969 0.02355220095 + 1721 63 1604.70183 -302.5264677 -302.0489124 0.007580244183 0.5171429359 0.3084001845 0.0223657876 + 1722 63 1604.70183 -302.5511078 -302.0592399 0.007807428146 0.6003753884 0.2324725691 0.02006992626 + 1723 63 1604.70183 -302.556945 -302.0598006 0.007891181519 0.6221745869 0.264032255 0.02043094953 # s_vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1724 63 1604.70183 -300.8841762 -300.8419004 0.0006710453798 0.6284235827 1.051115235 0.03060576848 - 1725 63 1604.70183 -300.9193898 -300.9042829 0.0002397924092 0.2583933078 0.03525655982 0.01299729551 - 1726 63 1604.70183 -300.9194517 -300.9042834 0.0002407658879 0.2581963641 0.0375543632 0.01296953269 - 1727 63 1604.70183 -300.9197621 -300.9043871 0.0002440478229 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0.4282552364 0.02256107812 + 1796 63 1604.70183 -300.8533013 -300.8785697 0.0004010870151 0.5278911297 0.4623712699 0.02278426515 + 1797 63 1604.70183 -300.8631711 -300.8902517 0.0004298512535 0.4598639491 0.2758713346 0.019775999 + 1798 63 1604.70183 -300.868526 -300.8946842 0.0004152100696 0.4364336409 0.2591136678 0.01977322923 + 1799 63 1604.70183 -300.8732182 -300.8986431 0.0004035700916 0.3865654608 0.1411599181 0.01802163002 + 1800 63 1604.70183 -300.8747167 -300.8991785 0.0003882834203 0.3761269693 0.1663823221 0.0180423025 # s_vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1801 62 1604.70183 -294.967269 -294.8464567 0.001948585542 1.218594517 1.936865193 0.07018029793 - 1802 62 1604.70183 -295.0806436 -295.0536882 0.0004347645129 0.4790963373 0.08041896133 0.02586782233 - 1803 62 1604.70183 -295.0802926 -295.0537321 0.0004283959526 0.4769041746 0.07305595364 0.0258122895 - 1804 62 1604.70183 -295.0822803 -295.0540018 0.0004561052536 0.4827606062 0.04177577511 0.02617160781 - 1805 62 1604.70183 -295.0831152 -295.0539914 0.000469739054 0.4862781165 0.04851777377 0.02636293026 - 1806 62 1604.70183 -295.0847253 -295.0539856 0.0004958013462 0.4859136314 0.02910152903 0.02721655326 - 1807 62 1604.70183 -295.0851906 -295.053941 0.0005040246194 0.4862233145 0.03746575669 0.02747318556 - 1808 62 1604.70183 -295.086573 -295.053892 0.000527113189 0.4912871924 0.0277012169 0.02755718343 - 1809 62 1604.70183 -295.0874571 -295.0538036 0.0005427990155 0.4947365012 0.03202675709 0.02757966265 - 1810 62 1604.70183 -295.088283 -295.0537477 0.0005570205494 0.4985004953 0.02262651179 0.02774139402 - 1811 62 1604.70183 -295.0881959 -295.0537638 0.0005553555804 0.4980341751 0.01969124237 0.02772475653 - 1812 62 1604.70183 -295.029949 -294.970757 0.0009547111204 0.7396593226 0.805841392 0.04335307548 - 1813 62 1604.70183 -295.0386647 -294.9904052 0.0007783788295 0.6635536744 0.5736876726 0.03643231585 - 1814 62 1604.70183 -295.0444806 -295.005392 0.0006304616882 0.5736119942 0.4288010958 0.03344168028 - 1815 62 1604.70183 -295.0497502 -295.0199643 0.0004804185195 0.4468914738 0.4788589248 0.03319479855 - 1816 62 1604.70183 -295.051136 -295.0334233 0.0002856900303 0.4129207423 0.3523211178 0.02798731759 - 1817 62 1604.70183 -295.0579837 -295.0457463 0.0001973759741 0.4728624277 0.364632667 0.02226013541 - 1818 62 1604.70183 -295.0715446 -295.0529039 0.0003006558012 0.4519891411 0.1424499642 0.02461646586 - 1819 62 1604.70183 -295.0754716 -295.0528367 0.0003650790921 0.4598050135 0.1613427988 0.02601902778 - 1820 62 1604.70183 -295.6437398 -295.7667974 0.001984800094 1.10195924 1.241933429 0.07065151044 - 1821 62 1604.70183 -295.6584303 -295.8428527 0.002974554285 0.9059331848 0.06042308731 0.05397685964 - 1822 62 1604.70183 -295.6569524 -295.8430049 0.003000846568 0.9094526182 0.06690064222 0.05432289368 - 1823 62 1604.70183 -295.6564402 -295.8432599 0.003013219838 0.9086009059 0.03776811079 0.0541820023 - 1824 62 1604.70183 -295.6563652 -295.8432638 0.00301449326 0.9086703241 0.04101536582 0.054160884 - 1825 62 1604.70183 -295.6562995 -295.8433898 0.003017586444 0.9083231051 0.02632908316 0.05437986763 - 1826 62 1604.70183 -295.6561762 -295.8434206 0.003020072199 0.9084150115 0.03543869754 0.05456229908 - 1827 62 1604.70183 -295.6557949 -295.8435125 0.00302770382 0.9083325981 0.02411023484 0.05431542842 - 1828 62 1604.70183 -295.6555932 -295.8435306 0.003031248379 0.9083652396 0.03077112026 0.05419382015 - 1829 62 1604.70183 -295.6551991 -295.8436004 0.003038730433 0.9077359835 0.01562662785 0.05419804785 - 1830 62 1604.70183 -295.6550667 -295.8436057 0.003040951876 0.9075963678 0.01708384052 0.05421298074 - 1831 62 1604.70183 -295.664811 -295.8167845 0.002451186226 0.9539576067 0.4894330363 0.05676022294 - 1832 62 1604.70183 -295.6653241 -295.8230259 0.002543576532 0.961967493 0.3758007258 0.05332260146 - 1833 62 1604.70183 -295.6695876 -295.8292232 0.002574766946 0.9252537287 0.2702858705 0.05397176603 - 1834 62 1604.70183 -295.6742874 -295.83394 0.002575040718 0.8769868905 0.3148796555 0.05736984617 - 1835 62 1604.70183 -295.6707987 -295.8386637 0.002707500361 0.8783058634 0.1730625895 0.05600168592 - 1836 62 1604.70183 -295.6665405 -295.8399442 0.002796833804 0.8904312834 0.1749793019 0.05515443315 - 1837 62 1604.70183 -295.6633025 -295.8416248 0.002876164849 0.8956085028 0.1010047833 0.05420892945 - 1838 62 1604.70183 -295.6604951 -295.8420227 0.002927864638 0.9024768604 0.1152879517 0.05365638628 - 1839 62 1604.70183 -295.0461536 -294.8382597 0.003353127228 1.37600388 2.058118771 0.0722426867 - 1840 62 1604.70183 -295.1913869 -295.0875434 0.001674894759 0.5384228473 0.1272566374 0.02884678466 - 1841 62 1604.70183 -295.1933445 -295.0877404 0.001703291783 0.5410308342 0.1535920653 0.02886179522 - 1842 62 1604.70183 -295.1981934 -295.0897485 0.001749111136 0.5321531785 0.0919085924 0.02901535344 - 1843 62 1604.70183 -295.2007849 -295.0902028 0.001783582116 0.532304256 0.1148826245 0.02919725649 - 1844 62 1604.70183 -295.2038812 -295.0912372 0.001816838525 0.5270761059 0.07476920569 0.03063718524 - 1845 62 1604.70183 -295.2039131 -295.091241 0.001817292116 0.527025963 0.07566021039 0.03064604276 - 1846 62 1604.70183 -295.204813 -295.0919271 0.001820740937 0.5297851229 0.05720549079 0.03055329227 - 1847 62 1604.70183 -295.2056484 -295.0923212 0.001827857396 0.5355032484 0.08758261141 0.03054308123 - 1848 62 1604.70183 -295.2059688 -295.0928299 0.001824821084 0.5401128075 0.05949483075 0.03048975772 - 1849 62 1604.70183 -295.206207 -295.0932507 0.001821876287 0.5493670609 0.05423584132 0.03047803281 - 1850 62 1604.70183 -295.1209654 -294.981282 0.002252958946 0.8898122487 0.9234967041 0.04631784606 - 1851 62 1604.70183 -295.206517 -295.0935197 0.001822537848 0.5460892841 0.03621646964 0.03069408221 - 1852 62 1604.70183 -295.2068227 -295.0937106 0.001824389222 0.542734279 0.04645181891 0.03110991335 - 1853 62 1604.70183 -295.2068014 -295.0938805 0.001821305057 0.5422880565 0.03076074258 0.03089016668 - 1854 62 1604.70183 -295.2067649 -295.093914 0.001820176712 0.542349488 0.03399974318 0.0308065035 - 1855 62 1604.70183 -295.2065119 -295.0939969 0.001814759313 0.543187373 0.02214248645 0.03079271648 - 1856 62 1604.70183 -295.2062121 -295.0940078 0.001809746082 0.5444369555 0.03072664822 0.03075254079 - 1857 62 1604.70183 -295.2059957 -295.0940237 0.001805998915 0.5439567859 0.01965117363 0.03070015397 - 1858 62 1604.70183 -295.2058711 -295.0940064 0.001804268216 0.5438487704 0.02250610148 0.03064174839 - 1859 62 1604.70183 -295.1332539 -295.0077715 0.002023908989 0.8068517379 0.6723254144 0.04044205226 - 1860 62 1604.70183 -295.1436372 -295.0284846 0.001857301099 0.726806571 0.4990357282 0.03730447148 - 1861 62 1604.70183 -295.1525193 -295.0474413 0.001694807195 0.6685669915 0.5617965412 0.03668230527 - 1862 62 1604.70183 -295.160941 -295.0650615 0.00154644408 0.6192132424 0.3763318358 0.03169576028 - 1863 62 1604.70183 -295.1686478 -295.0746943 0.001515379458 0.6225193398 0.4005004763 0.02822363663 - 1864 62 1604.70183 -295.1809338 -295.083709 0.001568141897 0.5558481764 0.1971474907 0.02853811156 - 1865 62 1604.70183 -295.1849795 -295.0842832 0.001624134492 0.5478577009 0.2301211223 0.02973089184 + 1801 62 1604.70183 -294.9672599 -294.8464567 0.001948438254 1.218592891 1.936865193 0.07017898882 + 1802 62 1604.70183 -295.0806403 -295.0536882 0.0004347107556 0.4790988623 0.08041896133 0.02586848956 + 1803 62 1604.70183 -295.0802893 -295.0537321 0.0004283418966 0.4769065652 0.07305595364 0.02581295717 + 1804 62 1604.70183 -295.082277 -295.0540018 0.0004560523149 0.4827633663 0.04177577511 0.0261722975 + 1805 62 1604.70183 -295.0831119 -295.0539914 0.0004696866105 0.4862810393 0.04851777377 0.0263634702 + 1806 62 1604.70183 -295.084722 -295.0539856 0.0004957492172 0.4859169347 0.02910152903 0.02721708228 + 1807 62 1604.70183 -295.0851873 -295.053941 0.0005039725832 0.4862267386 0.03746575669 0.02747371134 + 1808 62 1604.70183 -295.0865698 -295.053892 0.0005270617212 0.491291173 0.0277012169 0.02755786861 + 1809 62 1604.70183 -295.087454 -295.0538036 0.0005427479138 0.4947408414 0.03202675709 0.02758035141 + 1810 62 1604.70183 -295.0882799 -295.0537477 0.0005569707518 0.4985048115 0.02262651179 0.02774193499 + 1811 62 1604.70183 -295.0881928 -295.0537638 0.0005553056396 0.4980384905 0.01969124237 0.02772529649 + 1812 62 1604.70183 -295.0299407 -294.970757 0.0009545770193 0.7396456888 0.805841392 0.04335219622 + 1813 62 1604.70183 -295.0386565 -294.9904052 0.0007782470124 0.6635399904 0.5736876726 0.03643190175 + 1814 62 1604.70183 -295.0444726 -295.005392 0.0006303314528 0.5735987201 0.4288010958 0.03344109746 + 1815 62 1604.70183 -295.0497423 -295.0199643 0.0004802911362 0.4468853577 0.4788589248 0.03319399744 + 1816 62 1604.70183 -295.0511289 -295.0334233 0.0002855751486 0.412914223 0.3523211178 0.02798643806 + 1817 62 1604.70183 -295.0579787 -295.0457463 0.0001972962478 0.4728593576 0.364632667 0.02225997414 + 1818 62 1604.70183 -295.0715407 -295.0529039 0.0003005931017 0.4519887681 0.1424499642 0.02461639629 + 1819 62 1604.70183 -295.075468 -295.0528367 0.0003650211985 0.4598058593 0.1613427988 0.02601893431 + 1820 62 1604.70183 -295.6437402 -295.7667974 0.001984794478 1.101951383 1.241933429 0.07065064344 + 1821 62 1604.70183 -295.6584317 -295.8428527 0.002974532108 0.9059245159 0.06042308731 0.05397637275 + 1822 62 1604.70183 -295.6569539 -295.8430049 0.003000823493 0.9094440307 0.06690064222 0.05432239756 + 1823 62 1604.70183 -295.6564417 -295.8432599 0.003013196244 0.9085919464 0.03776811079 0.0541815139 + 1824 62 1604.70183 -295.6563667 -295.8432638 0.003014469616 0.9086613285 0.04101536582 0.0541603965 + 1825 62 1604.70183 -295.6563009 -295.8433898 0.003017563205 0.9083144105 0.02632908316 0.05437937781 + 1826 62 1604.70183 -295.6561776 -295.8434206 0.003020049312 0.9084065836 0.03543869754 0.05456180745 + 1827 62 1604.70183 -295.6557963 -295.8435125 0.003027680833 0.9083240905 0.02411023484 0.05431494177 + 1828 62 1604.70183 -295.6555947 -295.8435306 0.00303122537 0.9083567026 0.03077112026 0.05419333611 + 1829 62 1604.70183 -295.6552005 -295.8436004 0.003038707443 0.9077274908 0.01562662785 0.05419756291 + 1830 62 1604.70183 -295.6550681 -295.8436057 0.003040928899 0.9075878917 0.01708384052 0.05421249554 + 1831 62 1604.70183 -295.6648112 -295.8167845 0.002451182587 0.9539499354 0.4894330363 0.05675946661 + 1832 62 1604.70183 -295.6653242 -295.8230259 0.002543575659 0.9619624781 0.3758007258 0.05332120959 + 1833 62 1604.70183 -295.669588 -295.8292232 0.002574759832 0.9252453911 0.2702858705 0.0539704111 + 1834 62 1604.70183 -295.6742885 -295.83394 0.002575022934 0.8769729734 0.3148796555 0.05736904735 + 1835 62 1604.70183 -295.6707998 -295.8386637 0.002707482523 0.8782946659 0.1730625895 0.0560009008 + 1836 62 1604.70183 -295.6665416 -295.8399442 0.002796816345 0.8904229731 0.1749793019 0.05515358217 + 1837 62 1604.70183 -295.6633037 -295.8416248 0.002876145486 0.8955998748 0.1010047833 0.05420821043 + 1838 62 1604.70183 -295.6604964 -295.8420227 0.00292784398 0.9024681482 0.1152879517 0.05365567368 + 1839 62 1604.70183 -295.0461481 -294.8382597 0.003353038484 1.376007463 2.058118771 0.07224160463 + 1840 62 1604.70183 -295.1913814 -295.0875434 0.001674805691 0.5384196148 0.1272566374 0.02884710964 + 1841 62 1604.70183 -295.1933389 -295.0877404 0.001703201426 0.5410283372 0.1535920653 0.02886210343 + 1842 62 1604.70183 -295.1981877 -295.0897485 0.00174901827 0.5321510958 0.0919085924 0.02901561245 + 1843 62 1604.70183 -295.200779 -295.0902028 0.001783487411 0.5323027483 0.1148826245 0.0291975135 + 1844 62 1604.70183 -295.2038752 -295.0912372 0.001816742655 0.5270744721 0.07476920569 0.03063740088 + 1845 62 1604.70183 -295.2039072 -295.091241 0.001817196234 0.5270243274 0.07566021039 0.03064624634 + 1846 62 1604.70183 -295.204807 -295.0919271 0.001820643746 0.5297843394 0.05720549079 0.03055348833 + 1847 62 1604.70183 -295.2056422 -295.0923212 0.001827758618 0.5355035428 0.08758261141 0.03054338637 + 1848 62 1604.70183 -295.2059626 -295.0928299 0.001824721919 0.5401130703 0.05949483075 0.03049009024 + 1849 62 1604.70183 -295.2062009 -295.0932507 0.001821776549 0.5493673198 0.05423584132 0.03047836645 + 1850 62 1604.70183 -295.1209612 -294.981282 0.002252891456 0.8897996853 0.9234967041 0.04631741112 + 1851 62 1604.70183 -295.2065108 -295.0935197 0.001822437283 0.54608975 0.03621646964 0.03069436061 + 1852 62 1604.70183 -295.2068164 -295.0937106 0.001824287496 0.5427350597 0.04645181891 0.03111035478 + 1853 62 1604.70183 -295.206795 -295.0938805 0.001821201387 0.542289608 0.03076074258 0.03089061049 + 1854 62 1604.70183 -295.2067584 -295.093914 0.001820072237 0.5423513532 0.03399974318 0.03080694168 + 1855 62 1604.70183 -295.2065054 -295.0939969 0.001814654016 0.5431894835 0.02214248645 0.03079316353 + 1856 62 1604.70183 -295.2062055 -295.0940078 0.001809639985 0.5444393002 0.03072664822 0.03075298998 + 1857 62 1604.70183 -295.205989 -295.0940237 0.001805892068 0.5439592622 0.01965117363 0.03070060288 + 1858 62 1604.70183 -295.2058644 -295.0940064 0.001804160999 0.5438513129 0.02250610148 0.03064219726 + 1859 62 1604.70183 -295.13325 -295.0077715 0.002023846035 0.8068358492 0.6723254144 0.04044178823 + 1860 62 1604.70183 -295.1436331 -295.0284846 0.001857234389 0.7267919929 0.4990357282 0.03730438599 + 1861 62 1604.70183 -295.1525145 -295.0474413 0.001694729171 0.6685615954 0.5617965412 0.03668174015 + 1862 62 1604.70183 -295.1609362 -295.0650615 0.001546366017 0.6192067901 0.3763318358 0.03169583822 + 1863 62 1604.70183 -295.1686429 -295.0746943 0.00151529915 0.6225145556 0.4005004763 0.02822416942 + 1864 62 1604.70183 -295.1809286 -295.083709 0.001568057798 0.5558429155 0.1971474907 0.02853862703 + 1865 62 1604.70183 -295.1849742 -295.0842832 0.001624048373 0.5478533467 0.2301211223 0.02973137408 # vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1866 215 5415.868678 -1036.385721 -1036.518623 0.0006181454739 0.2431213524 0.1455333724 0.005585449743 - 1867 215 5415.868678 -1036.384954 -1036.524675 0.0006498644203 0.2141131974 0.04865629092 0.005298888018 - 1868 215 5415.868678 -1036.385739 -1036.519724 0.0006231862619 0.2350127249 0.1182395714 0.00558022234 - 1869 215 5415.868678 -1036.385501 -1036.521456 0.0006323449343 0.2251498173 0.1204748543 0.005807889219 - 1870 215 5415.868678 -1036.385252 -1036.521815 0.0006351761546 0.2258866846 0.1537923189 0.006003328822 - 1871 215 5415.868678 -1036.385021 -1036.522616 0.0006399752265 0.225564357 0.1181713349 0.00572996921 - 1872 215 5415.868678 -1036.384208 -1036.523741 0.0006489888967 0.2372052189 0.09590202083 0.005383629599 - 1873 215 5415.868678 -1036.384316 -1036.524159 0.0006504338837 0.2337800314 0.06651800554 0.005128097078 - 1874 215 5415.868678 -1036.384349 -1036.524443 0.0006516003837 0.2332401009 0.06506700127 0.00494223366 - 1875 215 5415.868678 -1036.3847 -1036.524643 0.0006508968539 0.2225426581 0.03789590619 0.005057773923 + 1866 215 5415.868678 -1036.385715 -1036.518623 0.0006181733332 0.2431233829 0.1455333724 0.005585521055 + 1867 215 5415.868678 -1036.384949 -1036.524675 0.0006498895246 0.2141173893 0.04865629092 0.00529898731 + 1868 215 5415.868678 -1036.385733 -1036.519724 0.0006232139374 0.235014552 0.1182395714 0.00558028699 + 1869 215 5415.868678 -1036.385495 -1036.521456 0.0006323721406 0.2251511787 0.1204748543 0.005807924957 + 1870 215 5415.868678 -1036.385246 -1036.521815 0.0006352031266 0.225887845 0.1537923189 0.006003361061 + 1871 215 5415.868678 -1036.385015 -1036.522616 0.0006400020199 0.2255660556 0.1181713349 0.005730052687 + 1872 215 5415.868678 -1036.384202 -1036.523741 0.0006490150934 0.2372088591 0.09590202083 0.005383730036 + 1873 215 5415.868678 -1036.38431 -1036.524159 0.0006504598813 0.2337842778 0.06651800554 0.005128186479 + 1874 215 5415.868678 -1036.384343 -1036.524443 0.0006516260193 0.2332451848 0.06506700127 0.004942329637 + 1875 215 5415.868678 -1036.384694 -1036.524643 0.0006509222256 0.2225473259 0.03789590619 0.005057838722 # vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1876 214 5415.868678 -1030.597359 -1030.827092 0.001073518254 0.6568175171 0.3690492999 0.01630672492 - 1877 214 5415.868678 -1030.594649 -1030.831236 0.001105546444 0.6357718995 0.206246824 0.01610450328 - 1878 214 5415.868678 -1030.590741 -1030.832172 0.001128184383 0.6329547095 0.1753841469 0.01617135952 - 1879 214 5415.868678 -1030.586624 -1030.833731 0.001154706519 0.6228470048 0.1305811393 0.01575729283 - 1880 214 5415.868678 -1030.5743 -1030.835231 0.001219300603 0.6058601727 0.1712622619 0.01462310304 - 1881 214 5415.868678 -1030.577138 -1030.835309 0.001206406606 0.6078505168 0.1384739781 0.01490859397 - 1882 214 5415.868678 -1030.57304 -1030.836422 0.001230754402 0.5944787883 0.08661607918 0.01427945197 - 1883 214 5415.868678 -1031.088369 -1031.461821 0.001745104162 1.034423891 0.2826455022 0.02606354909 - 1884 214 5415.868678 -1031.091074 -1031.465067 0.001747630392 0.999907242 0.2065295166 0.02710930528 - 1885 214 5415.868678 -1031.09438 -1031.4678 0.001744953637 0.9485396147 0.2160317144 0.02943955409 - 1886 214 5415.868678 -1031.088647 -1031.470432 0.001784042903 0.9757802746 0.1228543654 0.02787469069 - 1887 214 5415.868678 -1031.081787 -1031.471654 0.001821808118 1.009795661 0.1258656337 0.02641011556 - 1888 214 5415.868678 -1031.080595 -1031.472689 0.001832216613 0.9991597099 0.07554789307 0.02736561953 - 1889 214 5415.868678 -1031.078947 -1031.473011 0.001841420411 0.9907377343 0.110225689 0.0284576654 - 1890 214 5415.868678 -1031.075049 -1031.4736 0.001862388367 1.000964753 0.07186162854 0.02803219963 - 1891 214 5415.868678 -1030.690705 -1030.838186 0.0006891613824 0.7780721378 0.4067819182 0.0168982804 - 1892 214 5415.868678 -1030.69026 -1030.843044 0.0007139420335 0.7445862609 0.2451309087 0.01688676811 - 1893 214 5415.868678 -1030.6877 -1030.844175 0.0007311904853 0.7279823462 0.2296418926 0.01780383939 - 1894 214 5415.868678 -1030.684575 -1030.846722 0.0007576954633 0.7177751475 0.1735900426 0.01718472416 + 1876 214 5415.868678 -1030.597339 -1030.827092 0.00107361233 0.6568010127 0.3690492999 0.0163065602 + 1877 214 5415.868678 -1030.594629 -1030.831236 0.0011056399 0.6357552261 0.206246824 0.01610434446 + 1878 214 5415.868678 -1030.590721 -1030.832172 0.001128277401 0.6329388724 0.1753841469 0.01617119335 + 1879 214 5415.868678 -1030.586604 -1030.833731 0.001154798659 0.622831011 0.1305811393 0.01575711862 + 1880 214 5415.868678 -1030.574281 -1030.835231 0.001219390099 0.6058441093 0.1712622619 0.01462296559 + 1881 214 5415.868678 -1030.577119 -1030.835309 0.001206496713 0.6078344155 0.1384739781 0.0149084475 + 1882 214 5415.868678 -1030.573021 -1030.836422 0.001230843439 0.5944631515 0.08661607918 0.01427931238 + 1883 214 5415.868678 -1031.088359 -1031.461821 0.001745151303 1.034421614 0.2826455022 0.02606357092 + 1884 214 5415.868678 -1031.091064 -1031.465067 0.001747677127 0.9999048413 0.2065295166 0.02710925733 + 1885 214 5415.868678 -1031.094371 -1031.4678 0.00174499978 0.9485372815 0.2160317144 0.02943944547 + 1886 214 5415.868678 -1031.088638 -1031.470432 0.001784087942 0.9757776537 0.1228543654 0.02787463064 + 1887 214 5415.868678 -1031.081777 -1031.471654 0.001821852033 1.009792825 0.1258656337 0.026410081 + 1888 214 5415.868678 -1031.080586 -1031.472689 0.001832259675 0.9991562544 0.07554789307 0.02736556898 + 1889 214 5415.868678 -1031.078938 -1031.473011 0.00184146258 0.9907336313 0.110225689 0.02845759869 + 1890 214 5415.868678 -1031.07504 -1031.4736 0.001862430081 1.000961382 0.07186162854 0.02803213684 + 1891 214 5415.868678 -1030.690689 -1030.838186 0.0006892363267 0.7780571869 0.4067819182 0.01689825621 + 1892 214 5415.868678 -1030.690244 -1030.843044 0.0007140167877 0.7445713294 0.2451309087 0.01688677179 + 1893 214 5415.868678 -1030.687684 -1030.844175 0.0007312652947 0.7279686394 0.2296418926 0.01780386462 + 1894 214 5415.868678 -1030.684559 -1030.846722 0.00075777015 0.7177620911 0.1735900426 0.01718475276 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod index c07fbc06c9..475faf24e0 100644 --- a/examples/PACKAGES/pod/InP/InP_training_errors.pod +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -3,8 +3,8 @@ File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 -EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 -Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 @@ -17,11 +17,11 @@ s_aa.xyz 18 1152 0.001198 0.001200 0.037169 s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 -s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- -All files 1894 118214 0.001288 0.001855 0.018109 0.032648 +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md index f23050df3f..9555fa2123 100644 --- a/examples/PACKAGES/pod/InP/README.md +++ b/examples/PACKAGES/pod/InP/README.md @@ -6,11 +6,11 @@ Please download the training data from [the repo](https://github.com/cesmix-mit/ Fit POD with - lmp -in InP_fit.pod + lmp -in in.fitpod This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in InP_mdrun.pod + lmp -in in.pod diff --git a/examples/PACKAGES/pod/InP/InP_fit.pod b/examples/PACKAGES/pod/InP/in.fitpod similarity index 100% rename from examples/PACKAGES/pod/InP/InP_fit.pod rename to examples/PACKAGES/pod/InP/in.fitpod diff --git a/examples/PACKAGES/pod/InP/InP_mdrun.pod b/examples/PACKAGES/pod/InP/in.pod similarity index 88% rename from examples/PACKAGES/pod/InP/InP_mdrun.pod rename to examples/PACKAGES/pod/InP/in.pod index 8cfd6642b6..81a0998971 100644 --- a/examples/PACKAGES/pod/InP/InP_mdrun.pod +++ b/examples/PACKAGES/pod/InP/in.pod @@ -25,7 +25,7 @@ mass 2 30.98 # POD potential pair_style pod -pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P +pair_coeff * * InP_param.pod InP_coefficients.pod In P # Setup output diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 new file mode 100644 index 0000000000..c5bd10bac8 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 new file mode 100644 index 0000000000..928591cbcf --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..99ee0b90b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.244 | 3.244 | 3.244 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 2.18542 on 1 procs for 100 steps with 512 atoms + +Performance: 1.977 ns/day, 12.141 hours/ns, 45.758 timesteps/s, 23.428 katom-step/s +97.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1829 | 2.1829 | 2.1829 | 0.0 | 99.88 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00080748 | 0.00080748 | 0.00080748 | 0.0 | 0.04 +Output | 0.00033584 | 0.00033584 | 0.00033584 | 0.0 | 0.02 +Modify | 0.00071224 | 0.00071224 | 0.00071224 | 0.0 | 0.03 +Other | | 0.000686 | | | 0.03 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1451 ave 1451 max 1451 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17408 ave 17408 max 17408 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..67f8575cf5 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.215 | 3.215 | 3.215 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 0.818141 on 4 procs for 100 steps with 512 atoms + +Performance: 5.280 ns/day, 4.545 hours/ns, 122.228 timesteps/s, 62.581 katom-step/s +94.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.70717 | 0.7255 | 0.75748 | 2.2 | 88.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.05765 | 0.088203 | 0.10797 | 6.3 | 10.78 +Output | 0.00030107 | 0.00039215 | 0.00055987 | 0.0 | 0.05 +Modify | 0.00051915 | 0.00059064 | 0.00069306 | 0.0 | 0.07 +Other | | 0.003452 | | | 0.42 + +Nlocal: 128 ave 128 max 128 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 783 ave 783 max 783 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4352 ave 4352 max 4352 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md index a5653cc80a..031698550c 100644 --- a/examples/PACKAGES/pod/Ta/README.md +++ b/examples/PACKAGES/pod/Ta/README.md @@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi Fit POD with - lmp -in Ta_fit.pod + lmp -in in.fitpod This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in Ta_mdrun.pod + lmp -in in.pod diff --git a/examples/PACKAGES/pod/Ta/Ta_centroids.pod b/examples/PACKAGES/pod/Ta/Ta_centroids.pod deleted file mode 100644 index ac74ec5bb8..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_centroids.pod +++ /dev/null @@ -1,5 +0,0 @@ -centroids: 4 -709.809117183618014 --87.224242759325506 -290.052334466774596 --48.651919394376264 diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod index 936925d6b7..b8c5518ab9 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 936925d6b7..b8c5518ab9 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod deleted file mode 100644 index 7b4b03f8ec..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod +++ /dev/null @@ -1,123 +0,0 @@ -projection_matrix: 122 - 0.001542180493544 --0.000208856257237 -0.004696325552750 --0.000799660184854 --0.008000933039354 -0.001989066009842 -0.010419332874197 --0.004225089382829 --0.007707874791396 -0.002363181997412 -0.000252747866160 -0.001096501878869 -0.002521274077638 -0.001255396173484 -0.000003198549918 --0.000001703803015 -0.000842660980413 -0.000418209680165 -0.000003061593770 --0.000001369337964 -0.000513414778155 -0.000251234560810 -0.022147135061506 -0.008240622324666 -0.000028539708383 --0.000015268759157 -0.007398308113533 -0.002742126611657 -0.000026507655563 --0.000012826875616 -0.004500875045773 -0.001633854036062 -0.057992487693725 -0.004399845607684 -0.000087830232758 --0.000047234108179 -0.019371949049613 -0.001446775035292 -0.000080198873386 --0.000042979676692 -0.011803130149159 -0.000782571344815 -0.088729781220177 --0.033994314705254 -0.000137177658945 --0.000074274009518 -0.029695365361865 --0.011332825206724 -0.000122060283043 --0.000052535526824 -0.018045534605097 --0.006782004476568 -0.055582489447206 -0.003772200119617 -0.000646578781880 --0.000349051715974 -0.019370224642909 -0.000987429380699 -0.000694664152378 --0.000356051148475 -0.013204007612778 -0.000033323607623 -0.006287016338539 -0.008111146381732 -0.000002906927243 --0.000001544021580 -0.002099132506148 -0.002704732877153 -0.000000855105209 --0.000000451274047 -0.000003248293518 --0.000000929359692 -0.000000915975684 --0.000000484424474 -0.000702049548752 -0.000902292714257 -0.147508875358135 -0.163338726563794 -0.000079212466319 --0.000042330325042 -0.049232381316120 -0.054445792877955 -0.000022808960908 --0.000012120255771 -0.000081934712487 --0.000032032552482 -0.000024654547920 --0.000013125789535 -0.016452677208933 -0.018148728886563 --0.497044625586336 --0.272420381812816 --0.000429694480500 -0.000231265224342 --0.165915482385230 --0.090716849839959 --0.000122170385668 -0.000065489737996 --0.000412160028824 -0.000219466272503 --0.000132569576157 -0.000071150412013 --0.055459064271160 --0.030179801055923 -0.759425661897290 --0.272348251690369 -0.000902102714429 --0.000491276831878 -0.254142401970119 --0.090716899722035 -0.000236933162140 --0.000128609542277 -0.000862208110144 --0.000338899866819 -0.000269952453949 --0.000146573630517 -0.085350180561593 --0.030206193610594 -0.022754383713675 -0.041585035581713 -0.176911302470102 -0.311330589561799 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index b0a8243b11..9894e2b2e6 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832 - 2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315 - 3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337 - 4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165 - 5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353 - 6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965 - 7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957 - 8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961 - 9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608 + 1 64 1191.016129 -754.2397656 -754.220443 0.0003019162109 7.114876401 8.398670477 0.1695551671 + 2 64 1191.016129 -753.748147 -753.865255 0.001829812752 8.386711581 9.134430545 0.1759882337 + 3 64 1191.016129 -754.1045834 -754.0221 0.001288803613 7.745899298 9.017261102 0.153504591 + 4 64 1191.016129 -754.3352478 -754.279613 0.0008692941345 7.141398255 8.381725092 0.1470268434 + 5 64 1191.016129 -753.7390466 -753.777209 0.0005962881977 8.559866206 9.478314477 0.1599730259 + 6 64 1191.016129 -754.1350584 -754.048643 0.001350241245 7.125978347 8.465317938 0.1492132373 + 7 64 1191.016129 -754.3192913 -754.317603 2.637930836e-05 7.146739834 8.127690491 0.129342387 + 8 64 1191.016129 -754.0300816 -753.969161 0.000951884558 8.306788612 9.425464952 0.1447265722 + 9 64 1191.016129 -754.1789439 -754.141988 0.0005774365826 7.589153887 8.821346913 0.1562245793 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903 - 11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704 - 12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869 - 13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908 - 14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579 - 15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875 - 16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243 - 17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855 - 18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698 + 10 54 988.0479474 -630.9511261 -631.019667 0.001269276034 16.45090713 16.625876 0.2011388281 + 11 54 988.0479474 -631.641588 -631.719595 0.001444574941 15.52808613 15.58666626 0.2008906391 + 12 54 988.0479474 -631.1690748 -631.386255 0.004021855057 16.0542988 15.92378883 0.1885049544 + 13 54 988.0479474 -632.5637117 -632.575826 0.0002243395026 14.58340738 14.55977162 0.1840868116 + 14 54 988.0479474 -630.1287203 -630.450212 0.0059535492 17.41355771 16.96340726 0.2004264556 + 15 54 988.0479474 -631.5496743 -631.669379 0.00221675308 15.93054994 16.05757315 0.1985385249 + 16 54 988.0479474 -632.2011601 -632.431277 0.004261423789 15.15844111 14.69810718 0.1930251239 + 17 54 988.0479474 -630.8938569 -630.960068 0.001226132075 16.03733469 15.99073148 0.1838780138 + 18 54 988.0479474 -623.6354728 -623.378198 0.004764347947 24.04431721 24.67640432 0.2554142506 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343 - 20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513 - 21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852 - 22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934 - 23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093 - 24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334 - 25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209 - 26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893 - 27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396 + 19 48 889.0559462 -555.9736421 -555.899463 0.001545398294 5.381675728 6.084617063 0.07848404605 + 20 48 889.0559462 -555.9807188 -555.922478 0.001213349709 5.492413853 6.297071211 0.09272601944 + 21 48 889.0559462 -555.836213 -555.800269 0.0007488324191 5.538978887 6.021098636 0.08165922907 + 22 48 889.0559462 -556.2218582 -556.196151 0.0005355671902 4.650604248 5.127955094 0.06983864474 + 23 48 889.0559462 -555.5903622 -555.488929 0.002113191361 6.316251166 7.050223459 0.09863914436 + 24 48 889.0559462 -556.0545299 -556.027926 0.0005542488903 5.144377449 5.611881174 0.07532829079 + 25 48 889.0559462 -556.0429677 -555.968399 0.001553514764 5.256481083 5.979217189 0.0901877504 + 26 48 889.0559462 -556.0476215 -556.047132 1.019871101e-05 5.022268768 5.544452585 0.08281227892 + 27 48 889.0559462 -555.7888725 -555.747848 0.0008546766621 5.875154209 6.47892568 0.0918800737 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06 - 29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06 - 30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06 - 31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07 - 32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06 - 33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06 - 34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06 - 35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06 - 36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06 - 37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06 - 38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06 - 39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06 - 40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06 - 41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06 - 42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05 - 43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06 - 44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06 - 45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06 - 46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06 - 47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06 - 48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06 - 49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06 - 50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05 - 51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06 - 52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06 - 53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06 - 54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06 - 55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06 - 56 2 36.74034826 -23.687958 -23.690136 0.001088999378 0.0005907684978 0.000593996633 1.944369951e-06 - 57 2 36.23610366 -23.68963551 -23.687444 0.001095755533 0.0009013711162 0.000903059245 2.714217201e-06 - 58 2 36.42259639 -23.69011147 -23.689801 0.0001552343944 0.0008616813923 0.0008740011442 4.417412809e-06 - 59 2 36.58194 -23.68962541 -23.690408 0.0003912950897 8.183432434e-07 0 3.052045111e-07 - 60 2 36.59950783 -23.68950464 -23.690362 0.0004286821837 0.0006021519367 0.0006067503605 3.453501663e-06 - 61 2 37.02589653 -23.68476757 -23.688881 0.002056715854 0.0008110538156 0.0008250054545 5.595917398e-06 - 62 2 36.71189602 -23.68839354 -23.690515 0.001060729297 0.001462829059 0.001475779794 5.735804376e-06 - 63 2 36.78962367 -23.68800936 -23.690551 0.001270819535 0.0005878817141 0.0005996599036 4.322952812e-06 - 64 2 36.42642467 -23.68946784 -23.689487 9.581705156e-06 0.0006155193688 0.0006194384554 2.471891908e-06 - 65 2 36.4423543 -23.69013635 -23.68986 0.0001381765763 0.0008827248932 0.0008860124153 1.742424392e-06 - 66 2 36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06 - 67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06 - 68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06 - 69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06 - 70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06 - 71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06 - 72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06 - 73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06 - 74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07 - 75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06 - 76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07 - 77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06 - 78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06 - 79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06 - 80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06 - 81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06 - 82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06 - 83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06 - 84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06 - 85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06 - 86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06 - 87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05 - 88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06 - 89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06 - 90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06 - 91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06 - 92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06 - 93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06 - 94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06 - 95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06 - 96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07 - 97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06 - 98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06 - 99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06 - 100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06 - 101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06 - 102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06 - 103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06 - 104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06 - 105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06 - 106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06 - 107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 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36.46414346 -23.68988712 -23.689902 7.439928606e-06 0.0006119044068 0.0006152154094 2.513477408e-06 + 37 2 36.63368821 -23.68919081 -23.690563 0.0006860958985 0.0005988493185 0.0006038725031 1.535139148e-06 + 38 2 36.45345189 -23.69010694 -23.690207 5.00299988e-05 0.001061291854 0.00107369735 5.065390367e-06 + 39 2 36.38484847 -23.68957174 -23.689285 0.0001433709104 0.0008814796217 0.000890013483 3.239283078e-06 + 40 2 36.43347895 -23.69002648 -23.689768 0.0001292388775 0.001070808568 0.001080249045 3.8717412e-06 + 41 2 36.50220719 -23.68945912 -23.68968 0.0001104407207 0.0008614667308 0.0008680034562 2.221102274e-06 + 42 2 36.50719109 -23.69010486 -23.690074 1.542781836e-05 0.001350140656 0.001373818765 1.14327725e-05 + 43 2 36.28428565 -23.68987701 -23.688108 0.0008845055232 0.0006287351502 0.0006336134468 3.327595276e-06 + 44 2 36.3642236 -23.68978771 -23.689241 0.0002733564815 0.0008826654177 0.0008880101351 1.857781948e-06 + 45 2 36.40397469 -23.69027118 -23.68952 0.0003755893452 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0.0006155198483 0.0006194384554 2.471797359e-06 + 65 2 36.4423543 -23.69013636 -23.68986 0.0001381823141 0.0008827256685 0.0008860124153 1.742177894e-06 + 66 2 36.39164409 -23.68994444 -23.689288 0.0003282213758 0.001391935777 0.001396479144 1.511902819e-06 + 67 2 36.83059874 -23.68751455 -23.690457 0.001471223786 0.0005838784492 0.0005939831647 4.000118713e-06 + 68 2 36.8936692 -23.68679933 -23.689792 0.001496333849 0.0008138411554 0.0008340587509 9.24795367e-06 + 69 2 36.88495742 -23.6870374 -23.690006 0.001484300932 0.0005799614079 0.0005897694465 4.668195862e-06 + 70 2 36.7928657 -23.68783289 -23.690571 0.001369054197 0.0005864449494 0.0005939781141 3.119271499e-06 + 71 2 36.50844234 -23.69025388 -23.690213 2.043781977e-05 0.00108700997 0.001084315452 1.096378417e-06 + 72 2 36.74419477 -23.68837263 -23.690617 0.001122186992 0.0005904480896 0.0006024682564 3.852092946e-06 + 73 2 36.49448266 -23.68936823 -23.689761 0.0001963870835 0.0008741824997 0.0008790688255 3.754690341e-06 + 74 2 36.83933705 -23.68732648 -23.69027 0.001471759777 6.853578862e-07 0 2.049428609e-07 + 75 2 36.5709148 -23.68949725 -23.690599 0.0005508725659 0.0006042099038 0.0006137752031 2.806761331e-06 + 76 2 36.67683082 -23.68905345 -23.69061 0.0007782738739 9.039586461e-07 0 3.689276393e-07 + 77 2 36.66115635 -23.6888191 -23.690603 0.0008919515963 0.0008443861786 0.0008590331775 5.776871513e-06 + 78 2 36.25583797 -23.68966163 -23.687908 0.0008768159977 0.0009027138709 0.0009010105438 1.520026907e-06 + 79 2 36.69315685 -23.6884904 -23.690688 0.00109879973 0.0008336563471 0.0008470064935 5.213340053e-06 + 80 2 36.46769977 -23.6902592 -23.689988 0.0001355990502 0.0006132997721 0.0006194465272 3.498843403e-06 + 81 2 36.44434113 -23.68998505 -23.689613 0.0001860246785 0.000864736624 0.0008740732235 5.784633772e-06 + 82 2 36.57453003 -23.68991497 -23.690678 0.0003815137832 0.0006042933274 0.0006123757017 3.579391974e-06 + 83 2 36.54218785 -23.68969209 -23.69017 0.0002389526975 0.0008646213816 0.0008750051428 3.584304313e-06 + 84 2 36.26350252 -23.68977899 -23.687892 0.0009434960918 0.001117215799 0.001112070142 2.099570806e-06 + 85 2 36.49725495 -23.69000302 -23.690132 6.448935551e-05 0.000848312132 0.000868018433 7.609293687e-06 + 86 2 36.66468316 -23.68895566 -23.690843 0.0009436702065 0.0005962670189 0.0006081134763 3.602933525e-06 + 87 2 36.69098146 -23.68863332 -23.690598 0.0009823414382 0.001190611721 0.001217674833 1.003378532e-05 + 88 2 36.7498524 -23.68848668 -23.690656 0.001084658895 0.0005906602407 0.0006024765556 4.413059545e-06 + 89 2 36.72620595 -23.68835653 -23.690254 0.0009487329348 0.001027915974 0.001043496047 6.729765279e-06 + 90 2 36.7046344 -23.68905651 -23.690694 0.0008187472736 0.0005936133477 0.0006010740387 3.384788947e-06 + 91 2 36.53215524 -23.68956016 -23.690097 0.0002684184124 0.0008698244171 0.0008730234819 2.17136251e-06 + 92 2 36.28988463 -23.68992828 -23.688402 0.0007631384698 0.0006274194068 0.000632180354 2.595167723e-06 + 93 2 36.330155 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0.0008810062429 2.735024749e-06 + 103 2 36.88496132 -23.68704122 -23.690015 0.001486888924 0.0008364978123 0.0008450195264 4.240529079e-06 + 104 2 36.76103389 -23.68848604 -23.690752 0.001132979204 0.0005899806736 0.0005996415596 3.598844352e-06 + 105 2 36.45404349 -23.68958625 -23.689825 0.0001193737946 0.0008697497974 0.0008800215906 3.799037847e-06 + 106 2 36.74654739 -23.68860785 -23.690562 0.0009770739717 0.000845479109 0.0008560011682 3.733189013e-06 + 107 2 36.74084732 -23.68835546 -23.690622 0.00113327162 0.000820987689 0.0008390017878 6.250899881e-06 + 108 2 36.33025646 -23.68986237 -23.688764 0.0005491853469 0.0008888934158 0.0008910185183 2.173072722e-06 + 109 2 36.44122368 -23.68996667 -23.690011 2.216417916e-05 0.0006144992641 0.0006194287691 1.534113774e-06 + 110 2 36.25348342 -23.68951811 -23.687696 0.0009110542045 0.001069483089 0.001087589996 7.391492952e-06 + 111 2 36.69693588 -23.68894311 -23.691019 0.001037944115 0.0008428260679 0.0008540035129 4.290165691e-06 + 112 2 36.3425194 -23.6901084 -23.689025 0.0005417013042 6.44140738e-07 0 2.5429771e-07 + 113 2 36.51656499 -23.68938381 -23.689952 0.000284095055 6.950158278e-07 0 2.72791348e-07 + 114 2 36.71447816 -23.68887269 -23.69061 0.0008686532809 0.0008467950921 0.0008580011655 4.1758523e-06 + 115 2 36.62519495 -23.68972206 -23.690595 0.0004364694647 0.0008643057932 0.0008680069124 1.566772283e-06 + 116 2 36.80154127 -23.68768352 -23.690231 0.001273738105 0.0005856462931 0.0005925892338 3.064822782e-06 + 117 2 36.77742539 -23.68818518 -23.690469 0.001141911429 0.0008426160012 0.0008500294113 3.854232399e-06 + 118 2 36.50183296 -23.69003769 -23.690482 0.0002221571341 0.00086652946 0.0008740102974 3.157220449e-06 + 119 2 36.93568763 -23.68590485 -23.689613 0.001854076824 0.0008101555003 0.0008320192305 8.354451123e-06 + 120 2 36.23289183 -23.68971906 -23.687426 0.001146529123 0.001080257131 0.00109577735 6.359631497e-06 + 121 2 36.44295904 -23.68957779 -23.689562 7.893027814e-06 0.0006153258576 0.0006265237426 3.929932717e-06 + 122 2 36.59751671 -23.68979901 -23.6904 0.0003004934568 3.820893957e-07 0 1.551083114e-07 + 123 2 36.76766724 -23.68854201 -23.690561 0.00100949424 0.0005892644358 0.0005982273815 3.926831901e-06 + 124 2 37.00025894 -23.68511901 -23.689107 0.001993993911 0.0007962792904 0.0008180073349 7.883360379e-06 + 125 2 36.58722353 -23.68944636 -23.690145 0.000349318232 0.0008715138165 0.0008740766557 3.795954855e-06 + 126 2 36.79405605 -23.68800403 -23.690482 0.001238985486 0.0005874156599 0.0005939983165 2.77203557e-06 + 127 2 36.45320348 -23.68995366 -23.689864 4.482948312e-05 0.0008821705514 0.0008860124153 2.264499306e-06 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.43773689 -46.437936 4.977815948e-05 0.0007580066189 0.001265949446 0.0001549131423 - 129 4 74.26852111 -46.44163803 -46.438504 0.0007835074437 0.0007928720883 0.001492549497 0.0001864508395 - 130 4 74.05957274 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0.001627288542 0.0001558522948 + 190 4 73.51075683 -46.41564148 -46.420083 0.001110378787 0.001244007139 0.002395244873 0.000348238222 + 191 4 74.62704502 -46.4496707 -46.445247 0.001105925387 0.0007554805093 0.001219330964 0.0001118285779 + 192 4 74.54172989 -46.44796223 -46.446044 0.0004795562678 0.0007272495607 0.001305329077 0.0001300945224 + 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439223 0.0007516201482 0.0008323340675 6.163582106e-05 + 194 4 74.415732 -46.44519241 -46.44458 0.0001531024275 0.0005453471413 0.0009744208536 7.801785777e-05 + 195 4 74.3298536 -46.44261808 -46.441776 0.0002105187947 0.0009303414838 0.001339231869 0.0001224608365 + 196 4 74.14951222 -46.43767219 -46.436389 0.0003207979254 0.001073742431 0.001786741168 0.0001836533518 + 197 4 74.58621137 -46.44886333 -46.446416 0.0006118332796 0.0005392157373 0.0006588778339 5.733048122e-05 + 198 4 74.93791818 -46.45531243 -46.449806 0.001376607767 0.0009938332075 0.002135055034 0.0003001163339 + 199 4 73.6789527 -46.42237111 -46.427189 0.001204471625 0.0008557706472 0.001050788276 5.144194784e-05 + 200 4 73.72666848 -46.42396925 -46.427857 0.0009719377199 0.0008509804746 0.001487666629 0.0001631644785 + 201 4 74.38554824 -46.44443535 -46.44004 0.001098838369 0.0005506592059 0.000757202747 5.023604045e-05 + 202 4 74.09024992 -46.43658234 -46.437214 0.0001579151675 0.0007579519019 0.001505586265 0.0001696550305 + 203 4 73.60013606 -46.41926938 -46.422628 0.0008396561265 0.0007906956284 0.001601713458 0.0002486017678 + 204 4 74.47827164 -46.44620313 -46.443535 0.0006670323462 0.001038035307 0.001590304373 0.0001534556262 + 205 4 74.22558703 -46.43985215 -46.439922 1.746193486e-05 0.0009366001229 0.001530493385 0.0001392158714 + 206 4 74.15291432 -46.43791295 -46.437675 5.948778087e-05 0.001205938705 0.002440246094 0.0003807643418 + 207 4 74.50981896 -46.44725932 -46.445558 0.0004253297194 0.0007151703383 0.00113392416 0.0001109262358 + 208 4 74.19814905 -46.43963928 -46.439106 0.0001333200909 0.001060220661 0.001830731002 0.0002261345173 + 209 4 74.51720313 -46.4471743 -46.443073 0.001025324977 0.0004864986306 0.0005766870902 2.649843773e-05 + 210 4 74.29924604 -46.44212609 -46.4397 0.0006065214392 0.0007431028884 0.001204174406 0.0001052957467 + 211 4 74.09425795 -46.43641293 -46.436374 9.732172606e-06 0.0008064174002 0.001461656594 0.0002109385778 + 212 4 73.73717548 -46.42442109 -46.426557 0.0005339776769 0.0007876249052 0.001359624213 0.0001150774771 + 213 4 73.99983876 -46.43299349 -46.434009 0.0002538777661 0.0009202382455 0.001391131194 0.0001428509871 + 214 4 74.07916779 -46.43553838 -46.436262 0.0001809047926 0.0011818762 0.002503347159 0.0003102017009 + 215 4 73.94744484 -46.43215123 -46.434505 0.0005884419203 0.0009156398008 0.001041637173 3.636510316e-05 + 216 4 74.2021224 -46.43937207 -46.438768 0.0001510167595 0.0008932396391 0.001098285027 7.635410844e-05 + 217 4 74.20389194 -46.43949397 -46.440254 0.0001900086608 0.000502460176 0.0006069892915 5.592074903e-05 + 218 4 73.66782167 -46.42229786 -46.42286 0.0001405350172 0.0005152736108 0.0007365242698 7.339770756e-05 + 219 4 73.46349993 -46.41360549 -46.418078 0.001118128508 0.001132432533 0.002028412187 0.0002324355004 + 220 4 74.30307454 -46.44200407 -46.440513 0.0003727676166 0.0007453119816 0.001158189967 0.0001270674696 + 221 4 73.21819832 -46.40306556 -46.409824 0.001689610925 0.0008129827577 0.001759573812 0.0002263779933 + 222 4 74.35772636 -46.44356289 -46.440329 0.0008084725995 0.000547666406 0.0009534044263 9.928667432e-05 + 223 4 74.17615527 -46.43837738 -46.43773 0.0001618451623 0.0007021766311 0.000926180328 7.194991709e-05 + 224 4 73.43860935 -46.41282208 -46.416525 0.0009257293928 0.0006236107992 0.0007573664899 4.936874917e-05 + 225 4 74.31356506 -46.44240467 -46.440293 0.0005279168378 0.0007419249252 0.0007725386722 1.336311633e-05 + 226 4 74.25452523 -46.44123444 -46.43839 0.0007111104861 0.0005560980711 0.0005612022808 9.046877182e-06 + 227 4 74.27331932 -46.44216077 -46.438916 0.0008111916537 0.0007444763728 0.001650878554 0.0002044036492 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8565429 -279.068761 0.008842419523 1.256462937 1.756353161 0.051477507 - 229 24 828.0362386 -279.8906758 -279.784296 0.004432490554 0.9837362604 0.9057668891 0.04530614868 - 230 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503433 0.001565946359 0.02630578972 - 231 24 828.0362386 -279.6358344 -279.584238 0.002149848085 1.366344365 1.035572248 0.05866356809 - 232 24 828.0362386 -279.890679 -279.784283 0.00443316818 0.9837290842 0.9056396189 0.04530262093 - 233 24 828.0362386 -279.2626859 -279.302158 0.00164466906 1.823227496 1.771965137 0.06079518696 - 234 24 828.0362386 -279.6168585 -279.55564 0.002550771678 1.594742608 1.405626506 0.05621457826 - 235 24 828.0362386 -279.024762 -279.246939 0.009257376041 1.056637483 0.4813964151 0.05829914373 - 236 24 828.0362386 -279.2626909 -279.302157 0.001644419804 1.823235211 1.771953347 0.06079386829 - 237 24 828.0362386 -279.02461 -279.246935 0.009263540157 1.057239554 0.4809484798 0.05825119217 - 238 24 828.0362386 -279.985518 -279.896025 0.0037288749 0.5432874641 0.01060549839 0.0262491982 - 239 24 828.0362386 -279.6357454 -279.584237 0.002146182283 1.367395655 1.035836121 0.05866152337 - 240 24 828.0362386 -278.9679742 -279.124427 0.006518866753 1.537790203 1.809545887 0.06158995911 - 241 24 828.0362386 -279.3090025 -279.379366 0.002931810503 1.425871851 0.8982692706 0.0597426964 - 242 24 828.0362386 -279.3089672 -279.37937 0.002933449942 1.42610803 0.898081355 0.05974840266 - 243 24 828.0362386 -278.9679713 -279.124427 0.006518987217 1.537779408 1.809523374 0.0615901037 - 244 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503444 0.001570374478 0.02630356435 - 245 24 828.0362386 -279.8927781 -279.79264 0.004172421011 0.9365657748 0.8392614852 0.04790548616 - 246 24 828.0362386 -279.985518 -279.896025 0.003728874899 0.543287463 0.01060243293 0.0262493683 - 247 24 828.0362386 -278.9127231 -279.206496 0.01224053829 0.6560191316 0.005326518563 0.04091282266 - 248 24 828.0362386 -279.6168637 -279.55564 0.002550987356 1.594742102 1.4056319 0.05621528543 - 249 24 828.0362386 -279.892787 -279.79264 0.004172793182 0.9364911788 0.8392625708 0.04790468457 + 228 24 828.0362386 -278.8565431 -279.068761 0.00884241053 1.256467488 1.756353161 0.05147748088 + 229 24 828.0362386 -279.8906755 -279.784296 0.004432481137 0.9837376748 0.9057668891 0.04530617567 + 230 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520363 0.001565946359 0.02630584952 + 231 24 828.0362386 -279.6358341 -279.584238 0.002149836895 1.366345904 1.035572248 0.05866362655 + 232 24 828.0362386 -279.8906788 -279.784283 0.004433158764 0.9837304986 0.9056396189 0.04530264792 + 233 24 828.0362386 -279.2626857 -279.302158 0.001644679061 1.823229154 1.771965137 0.06079521213 + 234 24 828.0362386 -279.6168583 -279.55564 0.002550761293 1.59474416 1.405626506 0.05621460711 + 235 24 828.0362386 -279.0247621 -279.246939 0.009257370765 1.056637844 0.4813964151 0.05829919761 + 236 24 828.0362386 -279.2626907 -279.302157 0.001644429805 1.823236869 1.771953347 0.06079389345 + 237 24 828.0362386 -279.0246102 -279.246935 0.009263534933 1.057239919 0.4809484798 0.05825124616 + 238 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891464 0.01060549839 0.02624925791 + 239 24 828.0362386 -279.6357451 -279.584237 0.002146171098 1.367397194 1.035836121 0.05866158171 + 240 24 828.0362386 -278.9679742 -279.124427 0.006518865028 1.537792854 1.809545887 0.06158995045 + 241 24 828.0362386 -279.3090023 -279.379366 0.002931819836 1.425872718 0.8982692706 0.05974280483 + 242 24 828.0362386 -279.308967 -279.37937 0.002933459274 1.426108897 0.898081355 0.05974851115 + 243 24 828.0362386 -278.9679713 -279.124427 0.006518985491 1.537782059 1.809523374 0.06159009503 + 244 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520374 0.001570374478 0.02630362414 + 245 24 828.0362386 -279.8927779 -279.79264 0.004172411542 0.9365672266 0.8392614852 0.04790551261 + 246 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891453 0.01060243293 0.02624942801 + 247 24 828.0362386 -278.9127235 -279.206496 0.01224052222 0.6560211144 0.005326518563 0.04091291383 + 248 24 828.0362386 -279.6168634 -279.55564 0.00255097697 1.594743654 1.4056319 0.05621531428 + 249 24 828.0362386 -279.8927868 -279.79264 0.004172783713 0.9364926305 0.8392625708 0.04790471101 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9649922 -345.175835 0.007028094833 1.824275865 1.057395322 0.06767106212 - 251 30 1075.650827 -346.6372632 -346.361714 0.009184971937 1.212446362 1.220284939 0.05182279643 - 252 30 1075.650827 -346.0996792 -345.795524 0.01013850798 2.074559881 2.112860875 0.05606482283 - 253 30 1075.650827 -344.7280032 -345.164602 0.01455329455 2.055943496 1.765832199 0.0545384664 - 254 30 1075.650827 -346.8075692 -346.593523 0.007134872899 0.7292863081 0.01148867129 0.05478897035 - 255 30 1075.650827 -346.6119055 -346.396186 0.007190649998 1.417584921 0.9954683928 0.06448704265 - 256 30 1075.650827 -344.927849 -345.319406 0.01305189861 2.486024431 1.772040852 0.06040783095 - 257 30 1075.650827 -345.4538269 -345.594794 0.004698901737 2.654358849 1.516014157 0.07318786038 - 258 30 1075.650827 -346.0897537 -345.98566 0.003469789702 2.222053757 1.406252265 0.07377712375 - 259 30 1075.650827 -345.5371738 -345.383994 0.005105992678 1.942796632 0.963574308 0.06626680321 - 260 30 1075.650827 -346.8076141 -346.582564 0.007501671616 0.7294986697 0.0126740587 0.05485197859 - 261 30 1075.650827 -345.3513955 -345.452139 0.003358116903 3.516499349 2.787719406 0.0833137189 - 262 30 1075.650827 -346.8075718 -346.593523 0.007134958623 0.7292691472 0.01148834 0.05478819492 - 263 30 1075.650827 -345.4031277 -345.281949 0.004039288726 2.350925681 1.873142686 0.06504602591 - 264 30 1075.650827 -346.0710518 -345.928661 0.004746361529 2.713948369 2.100874472 0.07900703123 - 265 30 1075.650827 -344.7648314 -345.111657 0.0115608538 3.420286553 3.358068319 0.07195512437 - 266 30 1075.650827 -346.6271156 -346.367123 0.008666420776 1.309082813 1.335797131 0.05280237502 - 267 30 1075.650827 -346.8076229 -346.582565 0.00750192922 0.7290652079 0.01254743735 0.05484163416 - 268 30 1075.650827 -344.5588847 -344.91356 0.01182251118 2.831189284 3.441834403 0.07248927965 - 269 30 1075.650827 -346.1710412 -345.836703 0.01114460652 1.76643717 1.608769148 0.05038562968 - 270 30 1075.650827 -344.80319 -344.984307 0.006037234982 2.373757292 2.542628782 0.06899631184 - 271 30 1075.650827 -346.619143 -346.393931 0.00750706759 1.537444349 1.211680725 0.06667728989 + 250 30 1075.650827 -344.9649936 -345.175835 0.007028045401 1.824277067 1.057395322 0.06767088379 + 251 30 1075.650827 -346.6372643 -346.361714 0.009185008801 1.212447793 1.220284939 0.0518228667 + 252 30 1075.650827 -346.0996806 -345.795524 0.01013855364 2.074559425 2.112860875 0.05606480427 + 253 30 1075.650827 -344.7280048 -345.164602 0.01455323871 2.055944476 1.765832199 0.05453853965 + 254 30 1075.650827 -346.8075702 -346.593523 0.007134907583 0.7292885354 0.01148867129 0.05478892337 + 255 30 1075.650827 -346.6119066 -346.396186 0.007190686192 1.417586653 0.9954683928 0.06448697912 + 256 30 1075.650827 -344.9278501 -345.319406 0.01305186302 2.486024454 1.772040852 0.0604078804 + 257 30 1075.650827 -345.4538275 -345.594794 0.004698882831 2.654360962 1.516014157 0.07318802801 + 258 30 1075.650827 -346.0897545 -345.98566 0.00346981812 2.222056549 1.406252265 0.07377719261 + 259 30 1075.650827 -345.5371748 -345.383994 0.005106027107 1.94279858 0.963574308 0.06626681948 + 260 30 1075.650827 -346.8076152 -346.582564 0.007501706217 0.7295008894 0.0126740587 0.05485193126 + 261 30 1075.650827 -345.3513957 -345.452139 0.003358110458 3.516505089 2.787719406 0.0833138344 + 262 30 1075.650827 -346.8075728 -346.593523 0.007134993308 0.7292713747 0.01148834 0.05478814795 + 263 30 1075.650827 -345.4031291 -345.281949 0.004039338109 2.350924882 1.873142686 0.06504604962 + 264 30 1075.650827 -346.0710525 -345.928661 0.004746382876 2.71395353 2.100874472 0.07900720207 + 265 30 1075.650827 -344.7648319 -345.111657 0.01156083551 3.420290291 3.358068319 0.07195517952 + 266 30 1075.650827 -346.6271168 -346.367123 0.008666459828 1.309083618 1.335797131 0.05280244013 + 267 30 1075.650827 -346.8076239 -346.582565 0.007501963803 0.7290674311 0.01254743735 0.0548415869 + 268 30 1075.650827 -344.558886 -344.91356 0.01182246624 2.831191281 3.441834403 0.07248927525 + 269 30 1075.650827 -346.1710422 -345.836703 0.01114463898 1.766439383 1.608769148 0.05038575671 + 270 30 1075.650827 -344.8031917 -344.984307 0.006037177924 2.373757277 2.542628782 0.0689962124 + 271 30 1075.650827 -346.619144 -346.393931 0.007507101293 1.53744705 1.211680725 0.0666772296 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.231792 -1105.601723 0.003699309182 31.93365739 31.39853886 0.3605920438 - 273 100 2002.996789 -1100.0483 -1099.673012 0.003752881812 34.04378497 32.03167218 0.3801372404 - 274 100 2002.996789 -1122.950983 -1121.31506 0.01635922878 20.51804501 20.81076453 0.3053008452 + 272 100 2002.996789 -1105.231809 -1105.601723 0.003699138194 31.93361219 31.39853886 0.3605924612 + 273 100 2002.996789 -1100.048286 -1099.673012 0.003752740408 34.04382223 32.03167218 0.3801389343 + 274 100 2002.996789 -1122.950971 -1121.31506 0.01635910776 20.51802979 20.81076453 0.3053007331 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9855176 -279.911828 0.003070401068 0.5432872547 0.002753093533 0.02662363109 - 276 48 1756.536679 -553.7206131 -555.359452 0.03414247756 1.327934241 0.003020630398 0.05062757505 - 277 40 1394.433693 -459.4032557 -459.216162 0.004677342867 5.707257775 5.0461364 0.06575510851 - 278 40 1394.433693 -460.9407014 -461.144076 0.005084365239 1.226822831 0.005582740008 0.05122547537 - 279 24 828.0362197 -279.8655607 -279.635146 0.009600610902 1.408375724 1.288799837 0.01913605472 - 280 30 1075.65076 -346.8075686 -346.592525 0.007168120862 0.7292871829 0.008446203407 0.0545558719 - 281 30 1075.65076 -346.0293144 -345.744506 0.009493613698 3.606298321 3.124961367 0.0570139916 + 275 24 828.0362197 -279.9855174 -279.911828 0.00307039097 0.543288937 0.002753093533 0.02662369048 + 276 48 1756.536679 -553.720609 -555.359452 0.0341425618 1.32792499 0.003020630398 0.05062733253 + 277 40 1394.433693 -459.4032432 -459.216162 0.004677029808 5.707232519 5.0461364 0.06575417121 + 278 40 1394.433693 -460.9406827 -461.144076 0.005084831715 1.226813498 0.005582740008 0.05122491857 + 279 24 828.0362197 -279.8655605 -279.635146 0.009600605095 1.408377316 1.288799837 0.01913613462 + 280 30 1075.65076 -346.8075697 -346.592525 0.007168155546 0.7292894102 0.008446203407 0.05455582493 + 281 30 1075.65076 -346.0293205 -345.744506 0.009493817024 3.606285447 3.124961367 0.05701335452 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.0021096 -66.990732 0.001422200411 2.60703787e-14 0 4.250969508e-15 - 283 8 97.336 -72.96680402 -72.957807 0.001124627087 3.773524369e-13 0 6.23442999e-14 - 284 8 140.608 -94.17243588 -94.145745 0.003336359862 1.552250892e-13 0 2.138296916e-14 - 285 8 148.877 -94.52476758 -94.554682 0.003739302767 1.513273305e-13 0 2.299437315e-14 - 286 8 103.823 -79.4027843 -79.438363 0.004447338001 3.128019921e-13 0 5.076423719e-14 - 287 8 287.496 -69.6488013 -69.627817 0.002623037281 2.303580727e-14 0 3.804919931e-15 - 288 8 226.981 -82.5857428 -82.604907 0.002395525023 1.948385656e-14 0 2.991996515e-15 - 289 8 64 14.91754962 14.89048 0.003383703009 1.311121193e-12 0 2.189143418e-13 - 290 8 157.464 -94.29253765 -94.367599 0.009382668586 7.283093784e-14 0 1.265997243e-14 - 291 8 195.112 -89.21981877 -89.248227 0.003551028811 6.140862651e-14 0 9.766840787e-15 - 292 8 205.379 -87.19055665 -87.211997 0.002680043619 5.806101694e-14 0 9.12591423e-15 - 293 8 166.375 -93.58572576 -93.66897 0.01040552996 6.398102027e-14 0 1.079845551e-14 - 294 8 68.921 -8.066154558 -7.989166 0.009623569715 1.515100764e-12 0 2.355101946e-13 - 295 8 216 -84.9634516 -84.982834 0.002422799416 2.468117965e-14 0 3.808086309e-15 - 296 8 175.616 -92.47115379 -92.536373 0.008152400831 6.796024276e-14 0 1.172118881e-14 - 297 8 74.088 -26.75167825 -26.77612 0.003055218998 1.342705393e-12 0 2.240627737e-13 - 298 8 250.047 -77.53664746 -77.544107 0.0009324425707 3.40035775e-14 0 5.629263689e-15 - 299 8 238.328 -80.09858879 -80.114217 0.00195352648 3.721929684e-14 0 5.33754263e-15 - 300 8 79.507 -42.08958867 -42.143041 0.006681541494 1.01413587e-12 0 1.644620364e-13 - 301 8 185.193 -90.9987096 -91.040671 0.005245175536 7.139606115e-14 0 1.073386579e-14 - 302 8 110.592 -84.43239313 -84.499231 0.00835473392 3.29267204e-13 0 5.241784867e-14 - 303 8 328.509 -61.71305458 -61.825173 0.01401480302 2.758053378e-14 0 4.502714044e-15 - 304 8 125 -91.17544034 -91.156873 0.002320917614 1.58668545e-13 0 2.62899222e-14 - 305 8 85.184 -54.66314958 -54.658744 0.0005506975507 9.547738767e-13 0 1.435990893e-13 - 306 8 274.625 -72.29366775 -72.277255 0.002051593261 2.759011182e-14 0 4.259388108e-15 - 307 8 262.144 -74.92790079 -74.923334 0.0005708486151 3.022510628e-14 0 4.93256115e-15 - 308 8 91.125 -64.83470341 -64.798066 0.004579676092 6.045890849e-13 0 9.477550235e-14 - 309 8 132.651 -93.09990098 -93.048342 0.006444873045 1.661474782e-13 0 2.626190151e-14 - 310 8 314.432 -64.3570834 -64.38702 0.003742074757 2.6627152e-14 0 4.932152342e-15 - 311 8 117.649 -88.30639474 -88.352871 0.005809532749 3.718246964e-13 0 6.108657724e-14 + 282 8 300.763 -67.00211072 -66.990732 0.001422340526 2.651635999e-14 0 4.496299415e-15 + 283 8 97.336 -72.96680397 -72.957807 0.00112462123 4.138151186e-13 0 6.631061533e-14 + 284 8 140.608 -94.17243561 -94.145745 0.003336326154 1.673692449e-13 0 2.404187472e-14 + 285 8 148.877 -94.5247675 -94.554682 0.003739312923 1.177295187e-13 0 1.964763325e-14 + 286 8 103.823 -79.40278453 -79.438363 0.004447308954 3.694816886e-13 0 6.439453841e-14 + 287 8 287.496 -69.64880149 -69.627817 0.002623060816 2.224194614e-14 0 3.564010735e-15 + 288 8 226.981 -82.58574187 -82.604907 0.002395640945 2.457311331e-14 0 3.26903369e-15 + 289 8 64 14.91754976 14.89048 0.003383720235 1.617184826e-12 0 2.671720383e-13 + 290 8 157.464 -94.2925378 -94.367599 0.009382649855 6.644959591e-14 0 1.107198171e-14 + 291 8 195.112 -89.21981891 -89.248227 0.003551011564 4.812363832e-14 0 7.213657893e-15 + 292 8 205.379 -87.19055643 -87.211997 0.002680071448 5.441242046e-14 0 9.816384952e-15 + 293 8 166.375 -93.58572611 -93.66897 0.01040548664 6.884833673e-14 0 1.177896312e-14 + 294 8 68.921 -8.066154085 -7.989166 0.009623510566 1.649852842e-12 0 2.642371793e-13 + 295 8 216 -84.963451 -84.982834 0.002422875025 2.491328031e-14 0 3.749941648e-15 + 296 8 175.616 -92.47115424 -92.536373 0.008152344748 7.201502359e-14 0 1.123793958e-14 + 297 8 74.088 -26.75167854 -26.77612 0.003055181999 1.193084873e-12 0 1.92865237e-13 + 298 8 250.047 -77.53664632 -77.544107 0.0009325849132 2.307666185e-14 0 3.635711645e-15 + 299 8 238.328 -80.09858767 -80.114217 0.001953666808 4.462620321e-14 0 6.223366295e-15 + 300 8 79.507 -42.08958939 -42.143041 0.006681451198 9.257392066e-13 0 1.61989823e-13 + 301 8 185.193 -90.99870998 -91.040671 0.005245127037 5.425124507e-14 0 8.470682662e-15 + 302 8 110.592 -84.43239362 -84.499231 0.008354672769 2.922476594e-13 0 4.951739741e-14 + 303 8 328.509 -61.71305818 -61.825173 0.01401435208 1.975787159e-14 0 2.944967659e-15 + 304 8 125 -91.17544063 -91.156873 0.002320953406 1.373431141e-13 0 2.120726391e-14 + 305 8 85.184 -54.66314991 -54.658744 0.0005507393391 6.498019988e-13 0 1.03139951e-13 + 306 8 274.625 -72.29366725 -72.277255 0.002051530782 2.719756268e-14 0 4.215441288e-15 + 307 8 262.144 -74.92789985 -74.923334 0.0005707312568 2.09774975e-14 0 3.177043718e-15 + 308 8 91.125 -64.83470334 -64.798066 0.00457966782 5.72434976e-13 0 8.216595723e-14 + 309 8 132.651 -93.09990078 -93.048342 0.006444846928 2.069825319e-13 0 3.182927816e-14 + 310 8 314.432 -64.35708568 -64.38702 0.003741790297 3.663453064e-14 0 5.697289325e-15 + 311 8 117.649 -88.30639533 -88.352871 0.005809459346 2.91835844e-13 0 4.497446889e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.68511706 -16.763625 0.03925396753 2.808666775e-15 0 8.881784197e-16 - 313 2 13.824 16.36897492 16.314145 0.0274149625 9.181960839e-13 0 3.079018522e-13 - 314 2 27 -21.21187321 -21.209071 0.00140110742 6.815283523e-14 0 2.368474948e-14 - 315 2 21.952 -15.77028649 -15.780524 0.005118757155 1.425491777e-13 0 5.477100255e-14 - 316 2 24.389 -19.01259468 -19.002205 0.005194838855 8.350379207e-14 0 2.592370762e-14 - 317 2 29.791 -22.64605006 -22.620568 0.01274102801 7.263540276e-14 0 2.723747154e-14 - 318 2 15.625 4.054805835 4.096885 0.02103958266 1.238995843e-12 0 3.623767952e-13 - 319 2 10.648 56.26548696 56.26276 0.001363478864 5.516348171e-12 0 1.716959908e-12 - 320 2 46.656 -22.58541599 -22.585113 0.0001514940573 4.899493581e-14 0 1.983598471e-14 - 321 2 50.653 -21.79073835 -21.795501 0.002381327165 1.031970068e-14 0 3.552713679e-15 - 322 2 12.167 33.08450331 33.110078 0.01278734337 3.323639124e-13 0 8.526512829e-14 - 323 2 54.872 -20.87706988 -20.885998 0.004464061509 7.064325638e-15 0 2.433238796e-15 - 324 2 39.304 -23.58125163 -23.601336 0.01004218385 4.143140511e-14 0 1.65793305e-14 - 325 2 42.875 -23.20441311 -23.207313 0.0014499456 5.172829197e-14 0 1.894780629e-14 - 326 2 59.319 -19.88594939 -19.898089 0.0060698064 1.073706784e-14 0 4.255854928e-15 - 327 2 32.768 -23.4251645 -23.405474 0.009845249193 2.610700715e-14 0 8.289665251e-15 - 328 2 17.576 -4.795746708 -4.781324 0.00721135418 2.930611958e-13 0 1.071735293e-13 - 329 2 64 -18.8457274 -18.864936 0.009604298412 3.833084184e-15 0 1.258252761e-15 - 330 2 68.921 -17.77479882 -17.813086 0.01914358791 3.662053439e-15 0 1.184237893e-15 - 331 2 19.683 -11.16052557 -11.197201 0.01833771644 1.393336531e-13 0 5.358676466e-14 - 332 2 35.937 -23.68631823 -23.696705 0.005193382818 2.461392239e-14 0 9.473903143e-15 + 312 2 74.088 -16.68511674 -16.763625 0.03925413136 2.264419547e-15 0 7.401486831e-16 + 313 2 13.824 16.36897512 16.314145 0.02741506046 1.276566703e-12 0 4.09746311e-13 + 314 2 27 -21.21187309 -21.209071 0.001401043567 5.024293136e-14 0 1.657932212e-14 + 315 2 21.952 -15.77028666 -15.780524 0.005118671171 3.088780127e-13 0 1.196080272e-13 + 316 2 24.389 -19.01259482 -19.002205 0.005194909925 5.762720599e-14 0 1.881828027e-14 + 317 2 29.791 -22.64604984 -22.620568 0.01274091911 3.657742603e-14 0 1.065814104e-14 + 318 2 15.625 4.054805397 4.096885 0.02103980173 1.189273226e-12 0 3.611925573e-13 + 319 2 10.648 56.26548696 56.26276 0.001363481826 4.717097082e-12 0 1.573778145e-12 + 320 2 46.656 -22.58541626 -22.585113 0.0001516282628 5.19489476e-14 0 2.10202226e-14 + 321 2 50.653 -21.79073862 -21.795501 0.002381191888 5.958081968e-15 0 2.072416313e-15 + 322 2 12.167 33.08450329 33.110078 0.01278735434 8.874675925e-14 0 3.3158661e-14 + 323 2 54.872 -20.87707002 -20.885998 0.004463988191 1.053235412e-14 0 3.950543596e-15 + 324 2 39.304 -23.5812516 -23.601336 0.01004220206 4.49386684e-14 0 1.421085472e-14 + 325 2 42.875 -23.20441324 -23.207313 0.001449878075 1.421085472e-14 0 4.736951572e-15 + 326 2 59.319 -19.88594934 -19.898089 0.006069829158 3.244411908e-14 0 1.261028319e-14 + 327 2 32.768 -23.42516447 -23.405474 0.009845236296 5.364480014e-14 0 2.131628207e-14 + 328 2 17.576 -4.79574662 -4.781324 0.007211310011 1.842793647e-13 0 6.217248938e-14 + 329 2 64 -18.84572718 -18.864936 0.009604411802 2.962444526e-15 0 9.62193288e-16 + 330 2 68.921 -17.77479849 -17.813086 0.01914375282 2.264419547e-15 0 7.401486831e-16 + 331 2 19.683 -11.16052541 -11.197201 0.0183377973 1.664570528e-13 0 6.75015599e-14 + 332 2 35.937 -23.68631826 -23.696705 0.005193369583 3.09718398e-14 0 1.184237893e-14 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.05306013 -19.075994 0.005733468451 4.408413042e-13 0 9.403357722e-14 - 334 4 140.608 -34.89181942 -34.873619 0.004550104571 4.205521867e-16 0 7.995930424e-17 - 335 4 97.336 -44.00233081 -43.950003 0.01308195237 1.415232996e-14 0 3.16034264e-15 - 336 4 54.872 -41.09543073 -40.991909 0.02588043152 8.555111775e-14 0 2.113066666e-14 - 337 4 59.319 -43.50775941 -43.453929 0.01345760365 1.271564819e-13 0 2.918043411e-14 - 338 4 103.823 -42.71001322 -42.686077 0.005984056153 8.662687574e-15 0 2.033238291e-15 - 339 4 148.877 -33.23623171 -33.224653 0.002894676947 3.760272681e-15 0 8.828200139e-16 - 340 4 42.875 -26.80205403 -26.862709 0.01516374165 2.367688093e-13 0 5.576442086e-14 - 341 4 195.112 -25.58225558 -25.519883 0.01559314534 9.021233341e-17 0 1.300644336e-17 - 342 4 32.768 3.439112974 3.463071 0.005989506394 3.930877064e-13 0 8.581098794e-14 - 343 4 157.464 -31.61362046 -31.59595 0.004417614868 1.924212144e-15 0 4.524692264e-16 - 344 4 64 -45.0779547 -45.100466 0.005627824292 5.472373328e-14 0 1.295332123e-14 - 345 4 68.921 -46.02881414 -46.052258 0.005860964727 1.17170799e-14 0 2.588328905e-15 - 346 4 166.375 -30.03606118 -30.001189 0.008718044874 2.021501328e-15 0 4.889817521e-16 - 347 4 216 -22.76239183 -22.8504 0.02200204218 1.362657892e-17 0 1.605907726e-18 - 348 4 35.937 -9.17132059 -9.164691 0.001657397395 9.335605084e-13 0 1.959636157e-13 - 349 4 205.379 -24.16544433 -24.150343 0.003775332804 7.126234547e-17 0 9.892218775e-18 - 350 4 74.088 -46.43582521 -46.426795 0.002257552952 4.111390445e-14 0 1.003166541e-14 - 351 4 175.616 -28.50766676 -28.451145 0.01413044051 1.532300669e-14 0 4.243533957e-15 - 352 4 27 40.38767458 40.341566 0.01152714455 1.152275905e-12 0 2.851052558e-13 - 353 4 29.791 19.56248813 19.617912 0.01385596784 1.913277365e-12 0 5.114462095e-13 - 354 4 185.193 -27.02575709 -26.954384 0.01784327272 7.327680688e-17 0 1.026311054e-17 - 355 4 79.507 -46.3711418 -46.323696 0.0118614497 3.760963284e-14 0 9.767365343e-15 - 356 4 85.184 -45.90295967 -45.828947 0.01850316635 4.777396813e-14 0 1.033233938e-14 - 357 4 125 -38.2088673 -38.16029 0.01214432513 1.230604971e-14 0 3.353043138e-15 - 358 4 46.656 -32.88896997 -32.919741 0.007692757204 3.143002556e-13 0 6.911890042e-14 - 359 4 110.592 -41.29854744 -41.272675 0.006468108987 4.280348441e-14 0 1.221890865e-14 - 360 4 117.649 -39.80075561 -39.753322 0.01185840254 7.977033164e-15 0 1.638216837e-15 - 361 4 50.653 -37.5950753 -37.547435 0.01191007619 2.082774854e-13 0 4.787316377e-14 - 362 4 132.651 -36.55944735 -36.52595 0.008374337676 3.607358902e-15 0 8.827652613e-16 - 363 4 91.125 -45.09230604 -45.016087 0.0190547608 1.041675348e-14 0 2.551158559e-15 + 333 4 39.304 -19.0530601 -19.075994 0.00573347424 4.870371327e-13 0 1.158494597e-13 + 334 4 140.608 -34.89181988 -34.873619 0.004550220471 3.571521848e-16 0 6.145437519e-17 + 335 4 97.336 -44.0023309 -43.950003 0.01308197621 1.258804826e-14 0 3.086324954e-15 + 336 4 54.872 -41.09543083 -40.991909 0.02588045765 7.511529054e-14 0 1.643072252e-14 + 337 4 59.319 -43.50775917 -43.453929 0.01345754157 1.48328674e-13 0 3.591347416e-14 + 338 4 103.823 -42.71001295 -42.686077 0.005983988388 1.158954979e-14 0 2.702058254e-15 + 339 4 148.877 -33.23623206 -33.224653 0.002894765836 3.760274875e-15 0 8.828209033e-16 + 340 4 42.875 -26.80205389 -26.862709 0.01516377827 1.89090911e-13 0 4.283726152e-14 + 341 4 195.112 -25.58225506 -25.519883 0.01559301548 9.021076414e-17 0 1.300620875e-17 + 342 4 32.768 3.439113073 3.463071 0.005989481831 5.149794242e-13 0 1.212085987e-13 + 343 4 157.464 -31.61362058 -31.59595 0.004417644795 1.924210302e-15 0 4.524687152e-16 + 344 4 64 -45.07795443 -45.100466 0.005627893676 8.514576411e-14 0 2.04250796e-14 + 345 4 68.921 -46.02881398 -46.052258 0.005861004125 3.112390759e-14 0 6.640644387e-15 + 346 4 166.375 -30.036061 -30.001189 0.008718001183 2.021500767e-15 0 4.889815791e-16 + 347 4 216 -22.76239204 -22.8504 0.02200199108 1.362634334e-17 0 1.605879963e-18 + 348 4 35.937 -9.171320375 -9.164691 0.001657343655 9.474410518e-13 0 2.141435177e-13 + 349 4 205.379 -24.16544409 -24.150343 0.003775271327 7.126159632e-17 0 9.892077977e-18 + 350 4 74.088 -46.43582521 -46.426795 0.002257552775 2.937909011e-14 0 6.608476981e-15 + 351 4 175.616 -28.50766632 -28.451145 0.01413033122 1.241622685e-14 0 3.379996616e-15 + 352 4 27 40.3876743 40.341566 0.01152707469 9.429935267e-13 0 2.463954797e-13 + 353 4 29.791 19.56248847 19.617912 0.01385588305 1.979869349e-12 0 5.348169824e-13 + 354 4 185.193 -27.02575652 -26.954384 0.01784312891 7.327716062e-17 0 1.026317441e-17 + 355 4 79.507 -46.37114198 -46.323696 0.01186149579 3.510812338e-14 0 9.471312029e-15 + 356 4 85.184 -45.90296 -45.828947 0.01850324956 8.279161442e-14 0 2.294426778e-14 + 357 4 125 -38.2088675 -38.16029 0.01214437563 1.094273598e-14 0 3.093989755e-15 + 358 4 46.656 -32.88896973 -32.919741 0.007692818206 3.722873472e-13 0 9.33252318e-14 + 359 4 110.592 -41.29854704 -41.272675 0.006468010849 3.124001447e-14 0 8.656937841e-15 + 360 4 117.649 -39.8007555 -39.753322 0.01185837394 6.979305395e-15 0 1.480935345e-15 + 361 4 50.653 -37.59507535 -37.547435 0.01191008722 1.626035248e-13 0 4.03236472e-14 + 362 4 132.651 -36.55944776 -36.52595 0.008374440174 3.586800027e-15 0 8.642625101e-16 + 363 4 91.125 -45.09230638 -45.016087 0.01905484377 1.010713419e-14 0 2.218133085e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 218bbaee87..289b4f5778 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -4,12 +4,12 @@ --------------------------------------------------------------------------------------------------- Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd deleted file mode 100644 index ead6584951..0000000000 --- a/examples/PACKAGES/pod/Ta/dump_dd +++ /dev/null @@ -1,25 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -16 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] 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c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] -1 -0.856132 0.593222 -2.86084 -7.10128 -5.05555 5.20314 -15.1809 -1.74794 -5.09676 -0.922509 -3.11508 25.6236 0.0564101 8.08493 0.369188 4.59873 107.382 -9.90739 34.9552 -3.02748 21.3336 -273.599 10.2632 -98.7453 3.6802 -64.7675 364.475 -3.72898 109.016 -0.937594 60.8223 -201.891 -15.6904 -67.6831 -5.57495 -8.4059 -5.32775 -22.8246 830.091 1.34722 266.963 0.384199 8.20031 0.463011 82.4416 -3022.97 176.62 -993.467 59.5287 46.6855 59.417 -322.765 -7905.97 174.567 -2791.24 44.1184 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5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld deleted file mode 100644 index c0c396bbb2..0000000000 --- a/examples/PACKAGES/pod/Ta/dump_ld +++ /dev/null @@ -1,25 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -16 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] -1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 -2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 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2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 -5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 -6 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 -7 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 -8 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 -9 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 -10 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 -11 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 -12 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 -13 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 -14 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 -15 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 -16 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 diff --git a/examples/PACKAGES/pod/Ta/Ta_fit.pod b/examples/PACKAGES/pod/Ta/in.fitpod similarity index 100% rename from examples/PACKAGES/pod/Ta/Ta_fit.pod rename to examples/PACKAGES/pod/Ta/in.fitpod diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod new file mode 100644 index 0000000000..20f8556450 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -0,0 +1,45 @@ +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/in.pod.compute similarity index 54% rename from examples/PACKAGES/pod/Ta/Ta_compute.pod rename to examples/PACKAGES/pod/Ta/in.pod.compute index d0b574991b..5f3dddb582 100644 --- a/examples/PACKAGES/pod/Ta/Ta_compute.pod +++ b/examples/PACKAGES/pod/Ta/in.pod.compute @@ -32,21 +32,21 @@ pair_coeff * * # set up per-atom computes -compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta # set up compute snap generating global array -compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector +compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector +compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector -dump mydump_ld all custom 1000 dump_ld id c_ld[*] -dump mydump_dd all custom 1000 dump_dd id c_dd[*] +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor -fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt +fix ldprint all print 1 "${sample_ld1}" run ${nsteps} diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 new file mode 100644 index 0000000000..95ef4b7025 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 449748 +size of descriptor matrix: 62 x 62 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.003373 0.006207 0.096395 0.176283 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 new file mode 100644 index 0000000000..67c033bbfc --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 449748 +size of descriptor matrix: 62 x 62 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.003373 0.006207 0.096395 0.176283 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 new file mode 100644 index 0000000000..bbcecb03ad --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.002 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/gdd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/ldd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.265074145878138 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 3.232e-06 on 1 procs for 0 steps with 16 atoms + +154.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.232e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..6d34e6c9fa --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.816 +Lattice spacing in x,y,z = 3.816 3.816 3.816 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + create_atoms CPU = 0.001 seconds + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -10.361449 0 -10.322974 -354249.12 + 10 300.08332 -10.361459 0 -10.322974 -354201.89 + 20 300.33492 -10.361492 0 -10.322974 -354060.15 + 30 300.76425 -10.361547 0 -10.322974 -353823.72 + 40 301.39008 -10.361627 0 -10.322974 -353492.3 + 50 302.24056 -10.361736 0 -10.322974 -353065.43 + 60 303.35321 -10.361879 0 -10.322974 -352542.47 + 70 304.77506 -10.362061 0 -10.322974 -351922.54 + 80 306.56275 -10.36229 0 -10.322974 -351204.53 + 90 308.78281 -10.362575 0 -10.322974 -350386.99 + 100 311.51191 -10.362925 0 -10.322974 -349468.1 +Loop time of 0.262752 on 1 procs for 100 steps with 128 atoms + +Performance: 16.441 ns/day, 1.460 hours/ns, 380.587 timesteps/s, 48.715 katom-step/s +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26055 | 0.26055 | 0.26055 | 0.0 | 99.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0007928 | 0.0007928 | 0.0007928 | 0.0 | 0.30 +Output | 0.00029978 | 0.00029978 | 0.00029978 | 0.0 | 0.11 +Modify | 0.00047709 | 0.00047709 | 0.00047709 | 0.0 | 0.18 +Other | | 0.0006355 | | | 0.24 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3328 ave 3328 max 3328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3328 +Ave neighs/atom = 26 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..04dfc667b5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.816 +Lattice spacing in x,y,z = 3.816 3.816 3.816 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + create_atoms CPU = 0.002 seconds + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.188 | 3.188 | 3.188 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -10.361449 0 -10.322974 -354249.12 + 10 300.08332 -10.361459 0 -10.322974 -354201.89 + 20 300.33492 -10.361492 0 -10.322974 -354060.15 + 30 300.76425 -10.361547 0 -10.322974 -353823.72 + 40 301.39008 -10.361627 0 -10.322974 -353492.3 + 50 302.24056 -10.361736 0 -10.322974 -353065.43 + 60 303.35321 -10.361879 0 -10.322974 -352542.47 + 70 304.77506 -10.362061 0 -10.322974 -351922.54 + 80 306.56275 -10.36229 0 -10.322974 -351204.53 + 90 308.78281 -10.362575 0 -10.322974 -350386.99 + 100 311.51191 -10.362925 0 -10.322974 -349468.1 +Loop time of 0.134056 on 4 procs for 100 steps with 128 atoms + +Performance: 32.225 ns/day, 0.745 hours/ns, 745.959 timesteps/s, 95.483 katom-step/s +90.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10115 | 0.10421 | 0.10541 | 0.5 | 77.74 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.024822 | 0.026183 | 0.029671 | 1.3 | 19.53 +Output | 0.00057395 | 0.00094904 | 0.0011461 | 0.0 | 0.71 +Modify | 0.00037802 | 0.00041906 | 0.00046194 | 0.0 | 0.31 +Other | | 0.002294 | | | 1.71 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 832 ave 832 max 832 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3328 +Ave neighs/atom = 26 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat deleted file mode 100644 index 52afa49001..0000000000 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ /dev/null @@ -1,53 +0,0 @@ -# Time-averaged data for fix gdd -# TimeStep Number-of-rows -# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] -0 49 -1 16 139.502 341.467 -322.364 301.061 -558.213 178.025 1217.17 3.54361 407.75 5.4385 247.263 7288.81 3.25819 2433.47 7.14381 1464.12 6521.41 42.6546 2184.43 43.7376 1331.68 5674.71 94.4435 1908.97 79.4486 1165 19499.4 39.0061 6523.84 45.9529 3932.66 10627.4 31.2643 3560.23 10.7556 47.7241 11.0114 1198.66 155612 69.1093 51952.9 23.0733 152.394 23.1467 17372.6 -132455 -848.45 -44364.2 -285.628 -878.695 -280.802 -14929.1 107147 1800.09 36049.6 650.201 1511.56 632.185 12243.9 92853.9 554374 -2 0 -1.71226 1.18644 -5.72168 -14.2026 -10.1111 10.4063 -32.219 -3.14334 -12.6834 -1.51144 -8.71421 51.7426 -2.24368 11.0928 -2.35072 2.00007 161.166 -21.4398 45.2831 -10.8518 25.1564 -544.687 45.2932 -196.537 15.6181 -126.407 713.847 -33.5197 226.798 -27.8508 121.565 -452.454 -28.9448 -168.077 -9.71677 -14.666 -9.83593 -67.68 1691.56 -47.6884 432.813 -16.8424 -49.1279 -17.217 56.613 -2835.97 343.276 -787.033 117.304 172.352 117.571 -162.197 -15671.4 802.994 -5524.96 260.235 236.565 251.337 -2050.27 -5623.99 -10983.1 -3 0 -1.27018 3.71202 -0.730237 -17.6979 -20.9172 11.0011 -22.0578 -1.335 -7.30524 -3.167 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182.485 -4113.12 58.2087 170.681 46.5647 -1249.32 -2081.54 146.693 -430.492 114.295 124.52 99.05 46.6528 3365.82 -9589.49 -38 0 0.327753 -1.9509 0.0584017 12.7669 14.2743 -9.90736 4.45012 -0.163248 0.829444 1.26778 0.344361 -83.5574 -1.54085 -32.0338 1.75543 -21.5184 -31.2758 30.7146 -11.4552 24.5075 -6.73558 467.158 30.3497 153.486 4.00851 98.3336 -989.05 -20.0361 -329.292 3.40456 -203.057 41.8192 -1.44322 8.18834 -0.544424 10.8373 -0.411669 -1.09028 -2684.17 -33.1528 -984.339 -10.9511 36.2234 -10.8212 -387.974 1817.08 -628.316 621.497 -216.003 -505.639 -206.754 221.077 12827.3 638.59 4237.73 255.983 134.009 215.176 1384.06 297.44 -4075.85 -39 0 -0.537498 1.89525 -0.732685 -14.4423 -27.9622 17.8285 -9.20675 0.735686 -3.95641 -0.389223 -3.0773 80.7605 -2.18873 25.6908 -0.842765 14.1841 13.3489 13.3003 -3.13299 2.76711 -7.85798 -527.355 -35.4252 -178.099 -12.0713 -118.193 1952.22 22.2587 640.312 12.9805 382.505 -118.426 6.56542 -47.0628 2.04733 -3.09345 2.17143 -20.7041 2581.43 -45.7924 834.344 -14.8361 -16.4577 -15.0094 260.656 101.816 -255.901 188.542 -85.1912 -49.959 -86.2953 165.548 -14450.3 -739.838 -4860.73 -295.215 -298.852 -252.642 -1645.67 -1355.81 1177.27 -40 0 0.472547 -0.643103 1.89148 12.3921 9.61251 -11.5542 7.75187 -0.182751 3.70196 -0.107242 2.31215 -27.0847 0.612186 -8.30277 -0.336351 -4.54092 -78.2104 5.28192 -13.6283 2.69542 -7.17848 467.86 13.2084 158.677 11.5028 97.5954 -676.428 23.1482 -209.45 8.7223 -122.017 95.1502 -1.79503 41.3525 -0.648781 -1.00362 -0.590204 20.2576 -855.56 12.6606 -270.024 4.23645 -7.50445 4.18883 -79.832 2420.13 -125.725 553.995 -31.9787 -61.8264 -35.2332 22.1371 13258.4 337.418 4476.03 124.525 283.133 115.958 1529.45 1035.35 1768.81 -41 0 -2.40959 6.28703 2.64996 -9.77168 -16.2258 -3.39336 -43.731 -4.22763 -16.6517 -4.7045 -11.0272 266.628 -2.58272 84.7782 -2.8542 49.672 -127.126 -27.4274 -35.8388 -19.0385 -20.7052 -375.273 -74.0239 -124.776 -68.1886 -86.1742 1113.43 1.84614 366.413 -2.15781 216.974 -594.603 -38.4445 -217.088 -13.3495 -43.0422 -14.1305 -85.0108 8481.42 -53.7336 2741.3 -19.0828 -58.4176 -18.9143 856.958 4454.24 546.337 1360.2 175.266 393.624 171.522 373.695 -10841.2 -1465.82 -3625.51 -552.793 -1332.12 -533.04 -1215.66 -7179.44 1354.09 -42 0 1.23696 -4.89658 -5.3795 11.0413 20.0586 -1.01802 21.207 1.47105 7.61205 3.08435 4.86125 -207.038 -1.11358 -69.3014 -0.145401 -41.515 189.783 -2.18261 63.1888 7.59692 31.4375 418.958 70.8797 143.73 47.0552 96.4346 -1366.35 9.19544 -439.542 23.7668 -259.289 272.686 13.2142 95.7928 5.28121 27.9317 5.40405 35.202 -6566.02 -24.9434 -2196.39 -8.76199 -4.65794 -8.44744 -737.354 -4980.48 13.3887 -1668.91 19.6206 -172.548 18.9038 -564.824 11953.7 1449.73 4085.97 517.257 964.114 516.343 1424.77 3116.57 -6876.39 -43 0 -0.347463 -1.74948 -10.2265 -17.9637 -13.7608 26.0206 -6.71702 0.00353559 -2.01042 0.00642563 -0.962177 -72.8645 -0.552821 -25.705 -2.78329 -16.3519 365.439 -20.5195 118.465 -20.6171 64.68 -669.464 43.1347 -212.495 12.8716 -123.903 971.869 5.95807 336.502 4.60171 206.768 -96.5751 0.0550831 -29.841 0.581951 0.320846 0.965128 -8.20024 -2274.86 -12.1818 -789.461 -4.41215 -59.8836 -4.79579 -284.862 -9695.3 351.664 -3177.19 127.791 369.05 130.221 -1025.93 -18709.5 758.391 -6039.05 327.261 190.405 309.632 -1869.66 -1225.81 -9681.96 -44 0 1.81607 -4.60233 -2.20061 8.98917 19.6259 -3.05995 33.2588 1.61194 13.7713 2.4339 10.0444 -194.331 3.69497 -59.1161 1.8142 -31.8685 106.948 -21.7538 38.751 -13.6532 24.6549 363.774 29.8915 138.805 38.891 97.5572 -1324.95 9.6874 -422.1 14.4709 -242.63 456.024 14.8891 176.173 5.24378 22.6 5.72405 75.1022 -6154.35 77.911 -1932.22 26.3085 37.1709 25.92 -565.21 -3773.22 427.271 -1317.26 143.007 263.329 139.333 -478.328 11001.2 635.116 4027.23 252.594 798.528 238.706 1594.07 5549.25 -562.095 -45 0 -2.28383 5.71347 1.39389 -16.9199 -25.301 5.71186 -40.3047 -2.66191 -14.3527 -4.93071 -9.70116 241.361 -4.85049 79.3619 -6.39618 47.5119 -54.52 -12.3778 -16.8126 -17.4809 -11.2581 -657.178 -52.7957 -233.359 -45.2823 -153.699 1703.67 -35.398 559.255 -24.636 333.821 -533.737 -24.0955 -186.278 -8.13845 -44.1344 -8.60176 -67.9859 7647.63 -101.86 2527.3 -33.7212 -133.939 -33.6319 828.011 1603.79 251.51 515.3 101.404 352.198 82.2715 161.95 -19221.2 -1116.39 -6715.87 -395.635 -956.34 -388.434 -2440.55 -6285.82 536.379 -46 0 -2.08239 4.71136 1.1566 -14.193 -15.7643 3.71861 -36.9667 -3.46806 -14.2982 -3.28243 -9.98848 198.709 -3.49483 62.7812 -3.33413 35.3873 -46.8656 -9.07879 -25.1851 -6.19032 -16.989 -544.465 -26.061 -195.345 -27.4887 -127.374 1062.75 -49.8142 329.114 -26.7181 188.867 -492.348 -31.1283 -181.907 -11.899 -29.9271 -11.3636 -72.8378 6285.46 -73.3022 2023.15 -24.1081 -69.4101 -24.1281 626.329 1419.39 195.685 661.611 50.9512 136.971 62.0284 344.904 -15751.8 -594.446 -5542.4 -245.772 -599.603 -236.364 -2051.84 -5830.86 -994.268 -47 0 0.522636 -0.067163 1.89477 -0.88386 -2.89163 2.38384 9.98143 1.62545 4.25047 -0.0796047 3.20772 -2.4561 1.92247 1.64014 0.353972 2.96617 -50.8576 14.1349 -15.9229 5.2009 -6.11197 -15.8043 -21.6047 -16.8806 6.76501 -14.1515 209.378 9.48013 51.885 4.36444 26.5115 141.75 14.6417 55.3639 4.90848 -0.152061 4.99267 23.8357 -65.5993 41.2769 30.4906 14.9549 7.61959 14.4725 44.9648 765.289 -283.839 234.628 -84.7862 -108.593 -86.0147 62.1286 71.906 -392.025 -189.948 -146.88 128.156 -124.61 -214.033 1776.78 4398.41 -48 0 0.897917 -2.54751 2.55785 19.2035 21.3915 -16.9319 14.7353 0.292086 4.75312 1.95445 3.13352 -108.974 -0.206422 -37.4117 2.34789 -22.5424 -117.802 29.178 -36.3138 27.19 -19.2897 695.297 32.0485 232.811 8.71269 145.338 -1506.12 -13.5142 -496.603 -2.16286 -301.831 180.904 2.60858 58.7905 0.482766 17.2001 0.907472 18.5889 -3496.85 -5.05099 -1189.52 -1.70555 49.0581 -1.56906 -412.065 3989.57 -583.746 1269.43 -212.013 -555.668 -195.127 380.752 18959.6 685.915 6356.17 235.724 251.28 222.109 2143.24 1968.47 -1171.56 -49 0 -0.220961 -0.948372 -3.58304 1.08001 4.45625 2.57092 -4.22096 -0.961047 -2.08315 -0.118499 -0.953615 -41.352 -3.20948 -16.7826 -2.69925 -10.4931 117.124 -0.247009 40.6346 5.73642 24.6245 45.1734 21.4611 13.8275 7.4414 6.57662 -314.81 16.4057 -111.851 15.6483 -71.1075 -59.9264 -8.03309 -25.8428 -2.76361 -0.730972 -2.68206 -12.5968 -1351.74 -68.4205 -514.525 -23.0659 -57.803 -22.6362 -214.599 -2728.9 9.07232 -947.878 2.68987 -118.088 2.7814 -339.058 1423.97 376.878 447.508 131.732 130.497 126.311 126.461 -750.755 -5556.53 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat deleted file mode 100644 index 27d079f0b3..0000000000 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ /dev/null @@ -1,53 +0,0 @@ -# Time-averaged data for fix ldd -# TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] 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c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] -0 49 -1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 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-0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt deleted file mode 100644 index 20addda131..0000000000 --- a/examples/PACKAGES/pod/Ta/sample_ld.txt +++ /dev/null @@ -1,2 +0,0 @@ -# Fix print output for fix ldprint -0.265074145878138 diff --git a/examples/PACKAGES/pod/test/Ta_coeff.pod b/examples/PACKAGES/pod/test/Ta_coeff.pod new file mode 100644 index 0000000000..e044aff37f --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_coeff.pod @@ -0,0 +1,63 @@ +model_coefficients: 62 0 0 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_coefficients.pod b/examples/PACKAGES/pod/test/Ta_coefficients.pod new file mode 100644 index 0000000000..e044aff37f --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_coefficients.pod @@ -0,0 +1,63 @@ +model_coefficients: 62 0 0 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_mdrun.pod b/examples/PACKAGES/pod/test/Ta_mdrun.pod similarity index 88% rename from examples/PACKAGES/pod/Ta/Ta_mdrun.pod rename to examples/PACKAGES/pod/test/Ta_mdrun.pod index 47fbfa483b..17bc31a06b 100644 --- a/examples/PACKAGES/pod/Ta/Ta_mdrun.pod +++ b/examples/PACKAGES/pod/test/Ta_mdrun.pod @@ -24,7 +24,7 @@ mass 1 180.88 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta # Setup output diff --git a/examples/PACKAGES/pod/test/Ta_param.pod b/examples/PACKAGES/pod/test/Ta_param.pod new file mode 100644 index 0000000000..6924ac3e6c --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_param.pod @@ -0,0 +1,46 @@ +# chemical element symbols +species Ta + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 1.0 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + + diff --git a/examples/PACKAGES/pod/test/data.manybody b/examples/PACKAGES/pod/test/data.manybody new file mode 100644 index 0000000000..aa077ac0cf --- /dev/null +++ b/examples/PACKAGES/pod/test/data.manybody @@ -0,0 +1,164 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +64 atoms +8 atom types + +0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi +0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi + +Masses + +1 28.06 +2 28.06 +3 28.06 +4 28.06 +5 28.06 +6 28.06 +7 28.06 +8 28.06 + +Pair Coeffs # zero + +1 +2 +3 +4 +5 +6 +7 +8 + +Atoms # atomic + +1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 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+39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00 +40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02 +41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00 +42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00 +43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00 +44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00 +45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00 +46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01 +47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00 +48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01 +49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01 +50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00 +51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00 +52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00 +53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00 +54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01 +55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01 +56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01 +57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01 +58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00 +59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00 +60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00 +61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00 +62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00 +63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01 +64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01 diff --git a/examples/PACKAGES/pod/test/in.test b/examples/PACKAGES/pod/test/in.test new file mode 100644 index 0000000000..9d68f79736 --- /dev/null +++ b/examples/PACKAGES/pod/test/in.test @@ -0,0 +1,39 @@ +variable newton_pair index on +variable newton_bond index on +variable units index metal +variable input_dir index . +variable data_file index ${input_dir}/data.manybody +variable pair_style index 'zero 8.0' + +atom_style atomic +atom_modify map array +neigh_modify delay 2 every 2 check no +units ${units} +timestep 0.0001 +newton ${newton_pair} ${newton_bond} + +pair_style ${pair_style} +read_data ${data_file} + +mass 1 180.88 + +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta + +# Setup output + +thermo 1 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run 10 + diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 936925d6b7..b8c5518ab9 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 1106aac8b0..f036ac2c57 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -140,7 +140,7 @@ double PairPODKokkos::init_one(int i, int j) template void PairPODKokkos::coeff(int narg, char **arg) { - if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); PairPOD::coeff(narg,arg); // create a PairPOD object diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 6cd544c0b5..566811cc31 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -36,23 +36,18 @@ ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) { - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - //size_array_rows = 1 + 3*atom->natoms; - //size_array_cols = podptr->nCoeffAll; + map_element2type(narg - 5, arg + 5, podptr->nelements); cutmax = podptr->rcut; diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index 330be8c020..fceca7a0ff 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -38,20 +38,18 @@ ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : array_flag = 1; extarray = 0; - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); size_array_rows = 1 + 3*atom->natoms; size_array_cols = podptr->nCoeffAll; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 2c5c43d472..ab9a02238b 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -38,21 +38,19 @@ ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : array_flag = 1; extarray = 0; - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_local:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); int numdesc = podptr->Mdesc * podptr->nClusters; size_array_rows = 1 + 3*atom->natoms; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 617d2028da..37b28f5e4d 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -36,20 +36,18 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) { - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); cutmax = podptr->rcut; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2a24cf4001..f6d771eb83 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -37,7 +37,7 @@ using MathSpecial::powint; #define MAXLINE 1024 // constructor -EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file) : +EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), @@ -94,27 +94,31 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff // read pod input file to podstruct read_pod_file(pod_file); - // read pod coefficient file to podstruct if (coeff_file != "") { - ncoeff = read_coeff_file(coeff_file); - if (ncoeff != nCoeffAll) - error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + read_model_coeff_file(coeff_file); } - if (nClusters > 1) { - // read projection matrix file to podstruct - if (proj_file != "") { - nproj = read_projection_matrix(proj_file); - if (nproj != nComponents*Mdesc*nelements) - error->all(FLERR,"number of coefficients in the projection file is not correct"); - } - // read centroids file to podstruct - if (centroids_file != "") { - ncentroids = read_centroids(centroids_file); - if (ncentroids != nComponents*nClusters*nelements) - error->all(FLERR,"number of coefficients in the projection file is not correct"); - } - } + // // read pod coefficient file to podstruct + // if (coeff_file != "") { + // ncoeff = read_coeff_file(coeff_file); + // if (ncoeff != nCoeffAll) + // error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + // } + // if (nClusters > 1) { + // // read projection matrix file to podstruct + // if (proj_file != "") { + // nproj = read_projection_matrix(proj_file); + // if (nproj != nComponents*Mdesc*nelements) + // error->all(FLERR,"number of coefficients in the projection file is not correct"); + // } + + // // read centroids file to podstruct + // if (centroids_file != "") { + // ncentroids = read_centroids(centroids_file); + // if (ncentroids != nComponents*nClusters*nelements) + // error->all(FLERR,"number of coefficients in the projection file is not correct"); + // } + // } } // destructor @@ -422,6 +426,157 @@ void EAPOD::read_pod_file(std::string pod_file) } } +void EAPOD::read_model_coeff_file(std::string coeff_file) +{ + std::string coefffilename = coeff_file; + FILE *fpcoeff; + if (comm->me == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open model coefficient file {}: ", coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 4) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall, nprojall, ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + nprojall = words.next_int(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + + if (ncoeffall != nCoeffAll) + error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + + if (nClusters > 1) { + if (nprojall != nComponents*Mdesc*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + + if (ncentall != nComponents*nClusters*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of Model Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of Model Coefficients ****************\n\n"); + } +} + int EAPOD::read_coeff_file(std::string coeff_file) { std::string coefffilename = coeff_file; @@ -499,6 +654,7 @@ int EAPOD::read_coeff_file(std::string coeff_file) error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); } } + if (comm->me == 0) { if (!eof) fclose(fpcoeff); } @@ -506,7 +662,7 @@ int EAPOD::read_coeff_file(std::string coeff_file) if (comm->me == 0) { utils::logmesg(lmp, "**************** Begin of POD Coefficients ****************\n"); utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); - utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); + utils::logmesg(lmp, "**************** End of POD Coefficients ****************\n\n"); } return ncoeffall; diff --git a/src/ML-POD/eapod.h b/src/ML-POD/eapod.h index 0addbf416f..cfe1a470b3 100644 --- a/src/ML-POD/eapod.h +++ b/src/ML-POD/eapod.h @@ -154,7 +154,7 @@ public: int nld33, nld34, nld44, ngd33, ngd34, ngd44; int *ind33l, *ind33r, *ind34l, *ind34r, *ind44l, *ind44r; - EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file); + EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); EAPOD(LAMMPS *lmp) : Pointers(lmp){}; ~EAPOD() override; @@ -163,6 +163,7 @@ public: void print_matrix(const char* desc, int m, int n, double* a, int lda ); void read_pod_file(std::string pod_file); + void read_model_coeff_file(std::string coeff_file); int read_coeff_file(std::string coeff_file); int read_projection_matrix(std::string proj_file); int read_centroids(std::string centroids_file); diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index a45f053f31..805c0d745a 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -56,16 +56,8 @@ void FitPOD::command(int narg, char **arg) coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; - if (narg > 3) - proj_file = std::string(arg[3]); // projection input file - else - proj_file = ""; - if (narg > 4) - cent_file = std::string(arg[4]); // centroid input file - else - cent_file = ""; - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); desc.nCoeffAll = fastpodptr->nCoeffAll; desc.nClusters = fastpodptr->nClusters; @@ -97,9 +89,33 @@ void FitPOD::command(int narg, char **arg) } // compute POD coefficients using least-squares method + if (coeff_file == "") { + least_squares_fit(traindata); - if (coeff_file == "") least_squares_fit(traindata); - //error->all(FLERR, "stop after least_squares_fit"); + if (comm->me == 0) { // save coefficients into a text file + std::string filename = traindata.filenametag + "_coefficients" + ".pod"; + FILE *fp = fopen(filename.c_str(), "w"); + + int nCoeffAll = desc.nCoeffAll; + int n1 = 0, n2=0; + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + n1 = fastpodptr->nComponents*fastpodptr->Mdesc*fastpodptr->nelements; + n2 = fastpodptr->nComponents*fastpodptr->nClusters*fastpodptr->nelements; + } + + fmt::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2); + for (int count = 0; count < nCoeffAll; count++) { + fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision); + } + for (int count = 0; count < n1; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14); + } + for (int count = 0; count < n2; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14); + } + fclose(fp); + } + } // calculate errors for the training data set @@ -1464,10 +1480,10 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) MPI_Barrier(MPI_COMM_WORLD); } - if (comm->me == 0) { - savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - } + // if (comm->me == 0) { + // savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + // savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + // } memory->destroy(basedescmatrix); memory->destroy(pca); @@ -1615,17 +1631,17 @@ void FitPOD::least_squares_fit(const datastruct &data) // update coefficients in POD class to compute energy and force fastpodptr->mknewcoeff(desc.c, nCoeffAll); - if (comm->me == 0) { // save coefficients into a text file - std::string filename = data.filenametag + "_coefficients" + ".pod"; - FILE *fp = fopen(filename.c_str(), "w"); + // if (comm->me == 0) { // save coefficients into a text file + // std::string filename = data.filenametag + "_coefficients" + ".pod"; + // FILE *fp = fopen(filename.c_str(), "w"); - fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); - for (int count = 0; count < nCoeffAll; count++) { - fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); - } - fclose(fp); - utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); - } + // fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); + // for (int count = 0; count < nCoeffAll; count++) { + // fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); + // } + // fclose(fp); + // utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); + // } } double latticevolume(double *lattice) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bfd81a1945..fc6520e294 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -290,21 +290,14 @@ void PairPOD::coeff(int narg, char **arg) map = new int[np1]; allocated = 1; - if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); std::string pod_file = std::string(arg[2]); // pod input file std::string coeff_file = std::string(arg[3]); // coefficient input file - std::string proj_file = std::string(arg[4]); // projection matrix file - std::string centroid_file = std::string(arg[5]); // centroid matrix file - map_element2type(narg - 6, arg + 6); + map_element2type(narg - 4, arg + 4); delete fastpodptr; - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - - if (fastpodptr->nClusters > 1) { - if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); - if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); - } + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); copy_data_from_pod_class(); rcut = fastpodptr->rcut; From 2fbfa623cdc42169f86c28fa0148695450cb6f1f Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 23:56:16 -0400 Subject: [PATCH 20/38] fix fdotr and update the force-styles unittest --- examples/PACKAGES/pod/Ta/Ta_coeff.pod | 96 +-- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 96 +-- examples/PACKAGES/pod/Ta/Ta_data.pod | 2 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 10 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 +++++++++--------- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/in.pod | 9 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 | 50 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 | 50 +- .../pod/Ta/log.22May24.pod.compute.g++.1 | 94 +-- .../PACKAGES/pod/Ta/log.22May24.pod.g++.1 | 87 +-- .../PACKAGES/pod/Ta/log.22May24.pod.g++.4 | 89 +-- examples/PACKAGES/pod/test/Ta_coeff.pod | 63 -- .../PACKAGES/pod/test/Ta_coefficients.pod | 63 -- examples/PACKAGES/pod/test/Ta_mdrun.pod | 45 -- examples/PACKAGES/pod/test/Ta_param.pod | 46 -- examples/PACKAGES/pod/test/data.manybody | 164 ---- examples/PACKAGES/pod/test/in.test | 39 - potentials/Ta_coeff.pod | 96 +-- potentials/Ta_param.pod | 10 +- src/ML-POD/pair_pod.cpp | 16 +- .../Testing/Temporary/CTestCostData.txt | 1 + .../Testing/Temporary/LastTest.log | 3 + .../tests/Testing/Temporary/CTestCostData.txt | 1 + .../tests/Testing/Temporary/LastTest.log | 3 + .../force-styles/tests/manybody-pair-pod.yaml | 270 +++---- unittest/testing/Temporary/CTestCostData.txt | 1 + unittest/testing/Temporary/LastTest.log | 3 + 28 files changed, 832 insertions(+), 1327 deletions(-) delete mode 100644 examples/PACKAGES/pod/test/Ta_coeff.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_coefficients.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_mdrun.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_param.pod delete mode 100644 examples/PACKAGES/pod/test/data.manybody delete mode 100644 examples/PACKAGES/pod/test/in.test create mode 100644 unittest/force-styles/Testing/Temporary/CTestCostData.txt create mode 100644 unittest/force-styles/Testing/Temporary/LastTest.log create mode 100644 unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt create mode 100644 unittest/force-styles/tests/Testing/Temporary/LastTest.log create mode 100644 unittest/testing/Temporary/CTestCostData.txt create mode 100644 unittest/testing/Temporary/LastTest.log diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod index b8c5518ab9..ab5e5fd43a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index b8c5518ab9..ee0681ef21 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40032 +-13.69439 +-0.32907 +-0.14786 +-1.35220 +-0.59315 +-26.30410 +-33.37232 +162.42475 +144.67248 +-149.50021 +1.78604 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index f9cbb2228e..477d27dfed 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -16,5 +16,5 @@ error_analysis_for_test_data_set 0 basename_for_output_files Ta # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 6 +precision_for_pod_coefficients 5 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 6924ac3e6c..f5dbaf9254 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -17,8 +17,8 @@ number_of_environment_clusters 1 number_of_principal_components 2 # polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 # two-body linear POD potential twobody_number_radial_basis_functions 6 @@ -28,11 +28,11 @@ threebody_number_radial_basis_functions 5 threebody_angular_degree 4 # four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 # five-body linear POD potential -fivebody_number_radial_basis_functions 2 +fivebody_number_radial_basis_functions 0 fivebody_angular_degree 0 # six-body linear POD potential diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 9894e2b2e6..2e7e64f95f 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.2397656 -754.220443 0.0003019162109 7.114876401 8.398670477 0.1695551671 - 2 64 1191.016129 -753.748147 -753.865255 0.001829812752 8.386711581 9.134430545 0.1759882337 - 3 64 1191.016129 -754.1045834 -754.0221 0.001288803613 7.745899298 9.017261102 0.153504591 - 4 64 1191.016129 -754.3352478 -754.279613 0.0008692941345 7.141398255 8.381725092 0.1470268434 - 5 64 1191.016129 -753.7390466 -753.777209 0.0005962881977 8.559866206 9.478314477 0.1599730259 - 6 64 1191.016129 -754.1350584 -754.048643 0.001350241245 7.125978347 8.465317938 0.1492132373 - 7 64 1191.016129 -754.3192913 -754.317603 2.637930836e-05 7.146739834 8.127690491 0.129342387 - 8 64 1191.016129 -754.0300816 -753.969161 0.000951884558 8.306788612 9.425464952 0.1447265722 - 9 64 1191.016129 -754.1789439 -754.141988 0.0005774365826 7.589153887 8.821346913 0.1562245793 + 1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059 + 2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445 + 3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193 + 4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828 + 5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244 + 6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069 + 7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178 + 8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291 + 9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.9511261 -631.019667 0.001269276034 16.45090713 16.625876 0.2011388281 - 11 54 988.0479474 -631.641588 -631.719595 0.001444574941 15.52808613 15.58666626 0.2008906391 - 12 54 988.0479474 -631.1690748 -631.386255 0.004021855057 16.0542988 15.92378883 0.1885049544 - 13 54 988.0479474 -632.5637117 -632.575826 0.0002243395026 14.58340738 14.55977162 0.1840868116 - 14 54 988.0479474 -630.1287203 -630.450212 0.0059535492 17.41355771 16.96340726 0.2004264556 - 15 54 988.0479474 -631.5496743 -631.669379 0.00221675308 15.93054994 16.05757315 0.1985385249 - 16 54 988.0479474 -632.2011601 -632.431277 0.004261423789 15.15844111 14.69810718 0.1930251239 - 17 54 988.0479474 -630.8938569 -630.960068 0.001226132075 16.03733469 15.99073148 0.1838780138 - 18 54 988.0479474 -623.6354728 -623.378198 0.004764347947 24.04431721 24.67640432 0.2554142506 + 10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795 + 11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034 + 12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815 + 13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369 + 14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716 + 15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723 + 16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047 + 17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123 + 18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.9736421 -555.899463 0.001545398294 5.381675728 6.084617063 0.07848404605 - 20 48 889.0559462 -555.9807188 -555.922478 0.001213349709 5.492413853 6.297071211 0.09272601944 - 21 48 889.0559462 -555.836213 -555.800269 0.0007488324191 5.538978887 6.021098636 0.08165922907 - 22 48 889.0559462 -556.2218582 -556.196151 0.0005355671902 4.650604248 5.127955094 0.06983864474 - 23 48 889.0559462 -555.5903622 -555.488929 0.002113191361 6.316251166 7.050223459 0.09863914436 - 24 48 889.0559462 -556.0545299 -556.027926 0.0005542488903 5.144377449 5.611881174 0.07532829079 - 25 48 889.0559462 -556.0429677 -555.968399 0.001553514764 5.256481083 5.979217189 0.0901877504 - 26 48 889.0559462 -556.0476215 -556.047132 1.019871101e-05 5.022268768 5.544452585 0.08281227892 - 27 48 889.0559462 -555.7888725 -555.747848 0.0008546766621 5.875154209 6.47892568 0.0918800737 + 19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438 + 20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577 + 21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722 + 22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475 + 23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506 + 24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544 + 25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951 + 26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441 + 27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68982109 -23.689367 0.0002270452993 0.0006173158802 0.0006222748589 3.412727734e-06 - 29 2 36.47727251 -23.68983849 -23.689888 2.475513559e-05 0.0006122770598 0.0006166052222 2.590858461e-06 - 30 2 36.47184897 -23.68986594 -23.689996 6.502766776e-05 0.0008746379172 0.0008810425642 3.663633668e-06 - 31 2 36.62078348 -23.68949556 -23.690957 0.0007307211124 9.939440467e-07 0 3.979603704e-07 - 32 2 36.71197042 -23.68851036 -23.690521 0.001005321597 0.0005927168699 0.0005982273815 2.567135089e-06 - 33 2 36.77593928 -23.68767046 -23.69038 0.001354770119 0.0005881584179 0.0005925723585 2.074286875e-06 - 34 2 36.36547558 -23.69007984 -23.689202 0.000438921832 0.0006209504668 0.0006279363025 3.498430822e-06 - 35 2 36.55974375 -23.6893557 -23.690482 0.0005631477446 0.0008538427608 0.0008640138888 4.527390089e-06 - 36 2 36.46414346 -23.68988712 -23.689902 7.439928606e-06 0.0006119044068 0.0006152154094 2.513477408e-06 - 37 2 36.63368821 -23.68919081 -23.690563 0.0006860958985 0.0005988493185 0.0006038725031 1.535139148e-06 - 38 2 36.45345189 -23.69010694 -23.690207 5.00299988e-05 0.001061291854 0.00107369735 5.065390367e-06 - 39 2 36.38484847 -23.68957174 -23.689285 0.0001433709104 0.0008814796217 0.000890013483 3.239283078e-06 - 40 2 36.43347895 -23.69002648 -23.689768 0.0001292388775 0.001070808568 0.001080249045 3.8717412e-06 - 41 2 36.50220719 -23.68945912 -23.68968 0.0001104407207 0.0008614667308 0.0008680034562 2.221102274e-06 - 42 2 36.50719109 -23.69010486 -23.690074 1.542781836e-05 0.001350140656 0.001373818765 1.14327725e-05 - 43 2 36.28428565 -23.68987701 -23.688108 0.0008845055232 0.0006287351502 0.0006336134468 3.327595276e-06 - 44 2 36.3642236 -23.68978771 -23.689241 0.0002733564815 0.0008826654177 0.0008880101351 1.857781948e-06 - 45 2 36.40397469 -23.69027118 -23.68952 0.0003755893452 0.000881931427 0.0008860011287 1.360603975e-06 - 46 2 36.15958616 -23.68916609 -23.686278 0.001444045375 0.0006386363881 0.0006406777661 2.82241612e-06 - 47 2 36.85012426 -23.68683466 -23.690097 0.001631172479 0.0008336960828 0.0008410160522 2.498167338e-06 - 48 2 36.76983294 -23.68825449 -23.690811 0.001278255357 0.0008379341582 0.0008500070588 5.057221377e-06 - 49 2 36.6630398 -23.68853269 -23.690266 0.0008666557629 0.001023710931 0.001044322747 8.430106501e-06 - 50 2 36.55357619 -23.6899612 -23.690597 0.0003178975626 0.001025968529 0.001050833003 1.015060901e-05 - 51 2 36.65271066 -23.6894166 -23.690673 0.0006281996224 0.0005979608736 0.0006038907186 3.127344339e-06 - 52 2 36.56222224 -23.68973915 -23.690551 0.0004059255931 0.0008407340638 0.0008590064028 6.290446869e-06 - 53 2 36.56679849 -23.68989374 -23.690693 0.0003996284571 0.0008422883199 0.0008590110593 6.333438683e-06 - 54 2 36.59811665 -23.68914709 -23.69021 0.0005314565537 0.0008647507078 0.0008730051546 3.307345991e-06 - 55 2 36.34900278 -23.69007911 -23.688943 0.000568052776 0.0008666239395 0.0008800306813 5.953964641e-06 - 56 2 36.74034826 -23.687958 -23.690136 0.001088998168 0.0005907687786 0.000593996633 1.944321518e-06 - 57 2 36.23610366 -23.68963553 -23.687444 0.001095764653 0.0009013720355 0.000903059245 2.714243395e-06 - 58 2 36.42259639 -23.69011148 -23.689801 0.0001552403771 0.0008616820143 0.0008740011442 4.417209346e-06 - 59 2 36.58194 -23.68962542 -23.690408 0.0003912914995 8.183437702e-07 0 3.052047089e-07 - 60 2 36.59950783 -23.68950464 -23.690362 0.0004286788156 0.0006021523109 0.0006067503605 3.453449156e-06 - 61 2 37.02589653 -23.68476756 -23.688881 0.002056720162 0.0008110540502 0.0008250054545 5.5958497e-06 - 62 2 36.71189602 -23.68839354 -23.690515 0.00106072795 0.001462829888 0.001475779794 5.735697599e-06 - 63 2 36.78962367 -23.68800936 -23.690551 0.001270819695 0.000587881995 0.0005996599036 4.322910641e-06 - 64 2 36.42642467 -23.68946785 -23.689487 9.575570509e-06 0.0006155198483 0.0006194384554 2.471797359e-06 - 65 2 36.4423543 -23.69013636 -23.68986 0.0001381823141 0.0008827256685 0.0008860124153 1.742177894e-06 - 66 2 36.39164409 -23.68994444 -23.689288 0.0003282213758 0.001391935777 0.001396479144 1.511902819e-06 - 67 2 36.83059874 -23.68751455 -23.690457 0.001471223786 0.0005838784492 0.0005939831647 4.000118713e-06 - 68 2 36.8936692 -23.68679933 -23.689792 0.001496333849 0.0008138411554 0.0008340587509 9.24795367e-06 - 69 2 36.88495742 -23.6870374 -23.690006 0.001484300932 0.0005799614079 0.0005897694465 4.668195862e-06 - 70 2 36.7928657 -23.68783289 -23.690571 0.001369054197 0.0005864449494 0.0005939781141 3.119271499e-06 - 71 2 36.50844234 -23.69025388 -23.690213 2.043781977e-05 0.00108700997 0.001084315452 1.096378417e-06 - 72 2 36.74419477 -23.68837263 -23.690617 0.001122186992 0.0005904480896 0.0006024682564 3.852092946e-06 - 73 2 36.49448266 -23.68936823 -23.689761 0.0001963870835 0.0008741824997 0.0008790688255 3.754690341e-06 - 74 2 36.83933705 -23.68732648 -23.69027 0.001471759777 6.853578862e-07 0 2.049428609e-07 - 75 2 36.5709148 -23.68949725 -23.690599 0.0005508725659 0.0006042099038 0.0006137752031 2.806761331e-06 - 76 2 36.67683082 -23.68905345 -23.69061 0.0007782738739 9.039586461e-07 0 3.689276393e-07 - 77 2 36.66115635 -23.6888191 -23.690603 0.0008919515963 0.0008443861786 0.0008590331775 5.776871513e-06 - 78 2 36.25583797 -23.68966163 -23.687908 0.0008768159977 0.0009027138709 0.0009010105438 1.520026907e-06 - 79 2 36.69315685 -23.6884904 -23.690688 0.00109879973 0.0008336563471 0.0008470064935 5.213340053e-06 - 80 2 36.46769977 -23.6902592 -23.689988 0.0001355990502 0.0006132997721 0.0006194465272 3.498843403e-06 - 81 2 36.44434113 -23.68998505 -23.689613 0.0001860246785 0.000864736624 0.0008740732235 5.784633772e-06 - 82 2 36.57453003 -23.68991497 -23.690678 0.0003815137832 0.0006042933274 0.0006123757017 3.579391974e-06 - 83 2 36.54218785 -23.68969209 -23.69017 0.0002389526975 0.0008646213816 0.0008750051428 3.584304313e-06 - 84 2 36.26350252 -23.68977899 -23.687892 0.0009434960918 0.001117215799 0.001112070142 2.099570806e-06 - 85 2 36.49725495 -23.69000302 -23.690132 6.448935551e-05 0.000848312132 0.000868018433 7.609293687e-06 - 86 2 36.66468316 -23.68895566 -23.690843 0.0009436702065 0.0005962670189 0.0006081134763 3.602933525e-06 - 87 2 36.69098146 -23.68863332 -23.690598 0.0009823414382 0.001190611721 0.001217674833 1.003378532e-05 - 88 2 36.7498524 -23.68848668 -23.690656 0.001084658895 0.0005906602407 0.0006024765556 4.413059545e-06 - 89 2 36.72620595 -23.68835653 -23.690254 0.0009487329348 0.001027915974 0.001043496047 6.729765279e-06 - 90 2 36.7046344 -23.68905651 -23.690694 0.0008187472736 0.0005936133477 0.0006010740387 3.384788947e-06 - 91 2 36.53215524 -23.68956016 -23.690097 0.0002684184124 0.0008698244171 0.0008730234819 2.17136251e-06 - 92 2 36.28988463 -23.68992828 -23.688402 0.0007631384698 0.0006274194068 0.000632180354 2.595167723e-06 - 93 2 36.330155 -23.68975051 -23.688669 0.0005407565174 0.001086305962 0.001092474256 2.705626249e-06 - 94 2 36.65451876 -23.68888484 -23.690538 0.0008265785841 0.000846891191 0.0008610145179 4.729354993e-06 - 95 2 36.46623662 -23.68985977 -23.689722 6.888426729e-05 0.0006144580845 0.0006251287867 4.353968594e-06 - 96 2 36.73431174 -23.68861477 -23.690581 0.0009831125559 7.042876594e-07 0 2.230379484e-07 - 97 2 36.34544239 -23.68974642 -23.688755 0.0004957093422 0.0006216318258 0.0006251143895 2.669261963e-06 - 98 2 36.9736935 -23.68573067 -23.689312 0.001790666627 0.0008166048055 0.0008290597083 6.258238489e-06 - 99 2 36.24487417 -23.68982788 -23.687388 0.00121994135 0.001134227905 0.001120237475 5.712833522e-06 - 100 2 36.57555586 -23.68980457 -23.690664 0.0004297137004 0.0006037018931 0.0006109402589 1.751662938e-06 - 101 2 36.94151938 -23.686392 -23.68941 0.001508999884 0.0005769937143 0.0005883553348 5.341556531e-06 - 102 2 36.45547212 -23.68995115 -23.690035 4.192373289e-05 0.0008734660897 0.0008810062429 2.735024749e-06 - 103 2 36.88496132 -23.68704122 -23.690015 0.001486888924 0.0008364978123 0.0008450195264 4.240529079e-06 - 104 2 36.76103389 -23.68848604 -23.690752 0.001132979204 0.0005899806736 0.0005996415596 3.598844352e-06 - 105 2 36.45404349 -23.68958625 -23.689825 0.0001193737946 0.0008697497974 0.0008800215906 3.799037847e-06 - 106 2 36.74654739 -23.68860785 -23.690562 0.0009770739717 0.000845479109 0.0008560011682 3.733189013e-06 - 107 2 36.74084732 -23.68835546 -23.690622 0.00113327162 0.000820987689 0.0008390017878 6.250899881e-06 - 108 2 36.33025646 -23.68986237 -23.688764 0.0005491853469 0.0008888934158 0.0008910185183 2.173072722e-06 - 109 2 36.44122368 -23.68996667 -23.690011 2.216417916e-05 0.0006144992641 0.0006194287691 1.534113774e-06 - 110 2 36.25348342 -23.68951811 -23.687696 0.0009110542045 0.001069483089 0.001087589996 7.391492952e-06 - 111 2 36.69693588 -23.68894311 -23.691019 0.001037944115 0.0008428260679 0.0008540035129 4.290165691e-06 - 112 2 36.3425194 -23.6901084 -23.689025 0.0005417013042 6.44140738e-07 0 2.5429771e-07 - 113 2 36.51656499 -23.68938381 -23.689952 0.000284095055 6.950158278e-07 0 2.72791348e-07 - 114 2 36.71447816 -23.68887269 -23.69061 0.0008686532809 0.0008467950921 0.0008580011655 4.1758523e-06 - 115 2 36.62519495 -23.68972206 -23.690595 0.0004364694647 0.0008643057932 0.0008680069124 1.566772283e-06 - 116 2 36.80154127 -23.68768352 -23.690231 0.001273738105 0.0005856462931 0.0005925892338 3.064822782e-06 - 117 2 36.77742539 -23.68818518 -23.690469 0.001141911429 0.0008426160012 0.0008500294113 3.854232399e-06 - 118 2 36.50183296 -23.69003769 -23.690482 0.0002221571341 0.00086652946 0.0008740102974 3.157220449e-06 - 119 2 36.93568763 -23.68590485 -23.689613 0.001854076824 0.0008101555003 0.0008320192305 8.354451123e-06 - 120 2 36.23289183 -23.68971906 -23.687426 0.001146529123 0.001080257131 0.00109577735 6.359631497e-06 - 121 2 36.44295904 -23.68957779 -23.689562 7.893027814e-06 0.0006153258576 0.0006265237426 3.929932717e-06 - 122 2 36.59751671 -23.68979901 -23.6904 0.0003004934568 3.820893957e-07 0 1.551083114e-07 - 123 2 36.76766724 -23.68854201 -23.690561 0.00100949424 0.0005892644358 0.0005982273815 3.926831901e-06 - 124 2 37.00025894 -23.68511901 -23.689107 0.001993993911 0.0007962792904 0.0008180073349 7.883360379e-06 - 125 2 36.58722353 -23.68944636 -23.690145 0.000349318232 0.0008715138165 0.0008740766557 3.795954855e-06 - 126 2 36.79405605 -23.68800403 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1.662920457e-05 + 36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06 + 37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06 + 38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05 + 39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05 + 40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05 + 41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05 + 42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05 + 43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05 + 44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05 + 45 2 36.40397469 -23.68626116 -23.68952 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36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05 + 94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05 + 95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05 + 96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07 + 97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05 + 98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05 + 99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05 + 100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06 + 101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06 + 102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05 + 103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05 + 104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06 + 105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05 + 106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05 + 107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05 + 108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05 + 109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06 + 110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05 + 111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05 + 112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07 + 113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07 + 114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05 + 115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05 + 116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06 + 117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05 + 118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05 + 119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05 + 120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05 + 121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05 + 122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07 + 123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06 + 124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05 + 125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05 + 126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06 + 127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.43773689 -46.437936 4.977777772e-05 0.0007580062919 0.001265949446 0.0001549130008 - 129 4 74.26852111 -46.44163804 -46.438504 0.0007835093466 0.0007928704138 0.001492549497 0.0001864512424 - 130 4 74.05957274 -46.4350456 -46.436378 0.0003331000629 0.000501045122 0.000810592376 0.0001083761555 - 131 4 74.30647158 -46.44214696 -46.441551 0.0001489890131 0.0009248081405 0.001283675193 0.0001072340337 - 132 4 73.40902276 -46.41147984 -46.416957 0.001369290658 0.0008053997592 0.001186145859 0.00010805291 - 133 4 74.1804881 -46.43910949 -46.440495 0.000346377798 0.0008002026566 0.001212440514 9.528590247e-05 - 134 4 74.17596744 -46.43848913 -46.437972 0.0001292833847 0.001183921884 0.002358226452 0.0002970860066 - 135 4 74.73528136 -46.45170361 -46.44586 0.001460903385 0.001133139777 0.002033949852 0.0002537828814 - 136 4 74.0787509 -46.43566767 -46.435744 1.908313726e-05 0.0008616113593 0.001690849491 0.0002669026715 - 137 4 74.24609528 -46.44080156 -46.438209 0.0006481400478 0.0007503717979 0.001160049999 9.912563445e-05 - 138 4 73.73005434 -46.42419116 -46.42629 0.0005247105691 0.0004976402642 0.0005297018029 1.258359709e-05 - 139 4 74.33993289 -46.44322432 -46.443301 1.917100383e-05 0.0009242720079 0.001818421568 0.0002230028975 - 140 4 74.20715045 -46.43973495 -46.439002 0.0001832366414 0.001024144871 0.001416973535 0.0001023494159 - 141 4 73.89686848 -46.43019548 -46.432438 0.0005606290131 0.0009638851957 0.001010469198 5.947391544e-05 - 142 4 73.27773838 -46.40573759 -46.412654 0.001729102505 0.001208977045 0.001801959766 0.0001722771521 - 143 4 74.40027968 -46.44461578 -46.443231 0.0003461945846 0.0007381685163 0.001691590967 0.000203952546 - 144 4 73.86123747 -46.42927593 -46.431513 0.0005592673238 0.001235982264 0.001680544852 0.0001101441056 - 145 4 73.96908649 -46.43260512 -46.435608 0.00075071992 0.0007552771558 0.0009593039143 4.8360346e-05 - 146 4 74.18717232 -46.43958279 -46.437689 0.0004734476282 0.0007940403628 0.001217708504 0.0001255353934 - 147 4 73.76897316 -46.42538037 -46.428447 0.0007666567748 0.0009193516438 0.002060081552 0.0002986539508 - 148 4 73.9161373 -46.43089812 -46.432255 0.0003392206286 0.0005851688476 0.0006274201144 5.2269038e-05 - 149 4 74.36502962 -46.44349609 -46.442315 0.0002952728767 0.0009310955601 0.002424436842 0.0003920459666 - 150 4 74.11860796 -46.43739757 -46.436613 0.000196142977 0.000500599652 0.0005321240457 3.638443329e-05 - 151 4 73.86741001 -46.42888891 -46.430825 0.0004840235444 0.0008314322693 0.001399987143 0.0001492928826 - 152 4 73.94132612 -46.43138243 -46.43312 0.0004343916658 0.000497190216 0.0007272771136 6.162416996e-05 - 153 4 73.9811119 -46.43319832 -46.434347 0.0002871694162 0.0007640293471 0.001284451634 0.0001467135868 - 154 4 73.82698041 -46.42754584 -46.430573 0.0007567894836 0.0007803196447 0.001315746176 0.000130450336 - 155 4 74.70690467 -46.45123291 -46.445665 0.001391976789 0.0009128197805 0.00180789159 0.0002496723251 - 156 4 74.08446722 -46.43563009 -46.435898 6.697704207e-05 0.0007591988888 0.001869300939 0.0002563052659 - 157 4 74.25274774 -46.44120365 -46.442107 0.0002258380937 0.0005574034148 0.0006020930161 2.324961995e-05 - 158 4 74.05043726 -46.4350098 -46.434432 0.000144451142 0.0008611268258 0.001092982159 9.017555815e-05 - 159 4 74.16653794 -46.43863993 -46.436308 0.0005829833566 0.00106055254 0.001839150891 0.000229123465 - 160 4 73.62293094 -46.42011138 -46.423938 0.0009566541712 0.0008574583854 0.001463463016 0.0001901167955 - 161 4 73.74948122 -46.42480037 -46.428115 0.000828658679 0.0006006566124 0.0008584497656 8.294960318e-05 - 162 4 73.70731572 -46.42326085 -46.4269 0.0009097885843 0.001062001258 0.001845719914 0.0002324573925 - 163 4 73.59054722 -46.41944302 -46.421142 0.0004247454009 0.001000175845 0.001309150106 7.649587937e-05 - 164 4 73.85798892 -46.42896596 -46.432233 0.0008167597726 0.0007130478918 0.0007253109678 2.54027938e-05 - 165 4 73.86179419 -46.4288966 -46.429408 0.0001278497417 0.0007720169229 0.001068327665 8.148439828e-05 - 166 4 74.58468636 -46.44869943 -46.445145 0.0008886073529 0.0008714532974 0.001776038288 0.0002327605041 - 167 4 74.02247797 -46.43395689 -46.435868 0.0004777774607 0.001074996059 0.002376074704 0.0003714114709 - 168 4 74.20501804 -46.43992891 -46.439663 6.647857783e-05 0.0004913996071 0.001119403413 0.0001129856447 - 169 4 73.72492498 -46.42387555 -46.428287 0.001102863629 0.001111098449 0.001277000392 4.767855511e-05 - 170 4 73.62492908 -46.42004349 -46.424584 0.00113512691 0.0006087177129 0.0008032957114 4.863069832e-05 - 171 4 73.28647 -46.40612991 -46.413045 0.001728771812 0.0009572637029 0.001248322074 6.340444936e-05 - 172 4 74.01119894 -46.43403469 -46.436994 0.0007398275139 0.0008671879206 0.001331939188 0.0001655984492 - 173 4 74.45838911 -46.44613456 -46.443604 0.0006326396057 0.0007683307853 0.001177046303 0.0001142678741 - 174 4 74.29439096 -46.4416974 -46.439718 0.0004948508087 7.174250053e-07 0 1.957542072e-07 - 175 4 74.12581885 -46.43747158 -46.435527 0.0004861461336 0.0009333249455 0.0009338393866 5.564266447e-05 - 176 4 73.97170625 -46.43318851 -46.434787 0.000399623642 0.000961101783 0.00117329195 5.165964937e-05 - 177 4 74.0799757 -46.43607227 -46.434929 0.0002858164295 0.001070159815 0.001349491756 7.398431987e-05 - 178 4 73.74433679 -46.4245292 -46.426499 0.0004924505278 0.0009908554146 0.001248937949 7.276971014e-05 - 179 4 74.14770713 -46.43765471 -46.437025 0.0001574286401 0.0006985501267 0.000938418883 7.194396974e-05 - 180 4 73.80957625 -46.42673372 -46.428937 0.0005508209822 0.0009773683565 0.001286352984 8.970876067e-05 - 181 4 74.32407369 -46.44269642 -46.442516 4.510464404e-05 0.0005588750063 0.00094855469 0.0001328514234 - 182 4 73.84764949 -46.42848088 -46.428736 6.378070081e-05 0.0008336824804 0.001424321593 0.0001503869995 - 183 4 73.97111028 -46.43238789 -46.433359 0.0002427779743 0.0009694245039 0.001276381604 8.465668861e-05 - 184 4 74.25298337 -46.44104809 -46.438799 0.0005622725854 0.0007056146897 0.0008186940821 3.51276601e-05 - 185 4 74.36513571 -46.44345833 -46.441993 0.000366331938 0.0007496775711 0.001887735151 0.0002557773166 - 186 4 74.14572274 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0.0008098610529 0.001650878554 0.0001889274542 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8565431 -279.068761 0.00884241053 1.256467488 1.756353161 0.05147748088 - 229 24 828.0362386 -279.8906755 -279.784296 0.004432481137 0.9837376748 0.9057668891 0.04530617567 - 230 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520363 0.001565946359 0.02630584952 - 231 24 828.0362386 -279.6358341 -279.584238 0.002149836895 1.366345904 1.035572248 0.05866362655 - 232 24 828.0362386 -279.8906788 -279.784283 0.004433158764 0.9837304986 0.9056396189 0.04530264792 - 233 24 828.0362386 -279.2626857 -279.302158 0.001644679061 1.823229154 1.771965137 0.06079521213 - 234 24 828.0362386 -279.6168583 -279.55564 0.002550761293 1.59474416 1.405626506 0.05621460711 - 235 24 828.0362386 -279.0247621 -279.246939 0.009257370765 1.056637844 0.4813964151 0.05829919761 - 236 24 828.0362386 -279.2626907 -279.302157 0.001644429805 1.823236869 1.771953347 0.06079389345 - 237 24 828.0362386 -279.0246102 -279.246935 0.009263534933 1.057239919 0.4809484798 0.05825124616 - 238 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891464 0.01060549839 0.02624925791 - 239 24 828.0362386 -279.6357451 -279.584237 0.002146171098 1.367397194 1.035836121 0.05866158171 - 240 24 828.0362386 -278.9679742 -279.124427 0.006518865028 1.537792854 1.809545887 0.06158995045 - 241 24 828.0362386 -279.3090023 -279.379366 0.002931819836 1.425872718 0.8982692706 0.05974280483 - 242 24 828.0362386 -279.308967 -279.37937 0.002933459274 1.426108897 0.898081355 0.05974851115 - 243 24 828.0362386 -278.9679713 -279.124427 0.006518985491 1.537782059 1.809523374 0.06159009503 - 244 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520374 0.001570374478 0.02630362414 - 245 24 828.0362386 -279.8927779 -279.79264 0.004172411542 0.9365672266 0.8392614852 0.04790551261 - 246 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891453 0.01060243293 0.02624942801 - 247 24 828.0362386 -278.9127235 -279.206496 0.01224052222 0.6560211144 0.005326518563 0.04091291383 - 248 24 828.0362386 -279.6168634 -279.55564 0.00255097697 1.594743654 1.4056319 0.05621531428 - 249 24 828.0362386 -279.8927868 -279.79264 0.004172783713 0.9364926305 0.8392625708 0.04790471101 + 228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408 + 229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951 + 230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785 + 231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447 + 232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444 + 233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005 + 234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104 + 235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564 + 236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786 + 237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171 + 238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804 + 239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996 + 240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388 + 241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374 + 242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049 + 243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099 + 244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036 + 245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465 + 246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605 + 247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608 + 248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415 + 249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9649936 -345.175835 0.007028045401 1.824277067 1.057395322 0.06767088379 - 251 30 1075.650827 -346.6372643 -346.361714 0.009185008801 1.212447793 1.220284939 0.0518228667 - 252 30 1075.650827 -346.0996806 -345.795524 0.01013855364 2.074559425 2.112860875 0.05606480427 - 253 30 1075.650827 -344.7280048 -345.164602 0.01455323871 2.055944476 1.765832199 0.05453853965 - 254 30 1075.650827 -346.8075702 -346.593523 0.007134907583 0.7292885354 0.01148867129 0.05478892337 - 255 30 1075.650827 -346.6119066 -346.396186 0.007190686192 1.417586653 0.9954683928 0.06448697912 - 256 30 1075.650827 -344.9278501 -345.319406 0.01305186302 2.486024454 1.772040852 0.0604078804 - 257 30 1075.650827 -345.4538275 -345.594794 0.004698882831 2.654360962 1.516014157 0.07318802801 - 258 30 1075.650827 -346.0897545 -345.98566 0.00346981812 2.222056549 1.406252265 0.07377719261 - 259 30 1075.650827 -345.5371748 -345.383994 0.005106027107 1.94279858 0.963574308 0.06626681948 - 260 30 1075.650827 -346.8076152 -346.582564 0.007501706217 0.7295008894 0.0126740587 0.05485193126 - 261 30 1075.650827 -345.3513957 -345.452139 0.003358110458 3.516505089 2.787719406 0.0833138344 - 262 30 1075.650827 -346.8075728 -346.593523 0.007134993308 0.7292713747 0.01148834 0.05478814795 - 263 30 1075.650827 -345.4031291 -345.281949 0.004039338109 2.350924882 1.873142686 0.06504604962 - 264 30 1075.650827 -346.0710525 -345.928661 0.004746382876 2.71395353 2.100874472 0.07900720207 - 265 30 1075.650827 -344.7648319 -345.111657 0.01156083551 3.420290291 3.358068319 0.07195517952 - 266 30 1075.650827 -346.6271168 -346.367123 0.008666459828 1.309083618 1.335797131 0.05280244013 - 267 30 1075.650827 -346.8076239 -346.582565 0.007501963803 0.7290674311 0.01254743735 0.0548415869 - 268 30 1075.650827 -344.558886 -344.91356 0.01182246624 2.831191281 3.441834403 0.07248927525 - 269 30 1075.650827 -346.1710422 -345.836703 0.01114463898 1.766439383 1.608769148 0.05038575671 - 270 30 1075.650827 -344.8031917 -344.984307 0.006037177924 2.373757277 2.542628782 0.0689962124 - 271 30 1075.650827 -346.619144 -346.393931 0.007507101293 1.53744705 1.211680725 0.0666772296 + 250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514 + 251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025 + 252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288 + 253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186 + 254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098 + 255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511 + 256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504 + 257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949 + 258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989 + 259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364 + 260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366 + 261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223 + 262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903 + 263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476 + 264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707 + 265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809 + 266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849 + 267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526 + 268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972 + 269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351 + 270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401 + 271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.231809 -1105.601723 0.003699138194 31.93361219 31.39853886 0.3605924612 - 273 100 2002.996789 -1100.048286 -1099.673012 0.003752740408 34.04382223 32.03167218 0.3801389343 - 274 100 2002.996789 -1122.950971 -1121.31506 0.01635910776 20.51802979 20.81076453 0.3053007331 + 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452 + 273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714 + 274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9855174 -279.911828 0.00307039097 0.543288937 0.002753093533 0.02662369048 - 276 48 1756.536679 -553.720609 -555.359452 0.0341425618 1.32792499 0.003020630398 0.05062733253 - 277 40 1394.433693 -459.4032432 -459.216162 0.004677029808 5.707232519 5.0461364 0.06575417121 - 278 40 1394.433693 -460.9406827 -461.144076 0.005084831715 1.226813498 0.005582740008 0.05122491857 - 279 24 828.0362197 -279.8655605 -279.635146 0.009600605095 1.408377316 1.288799837 0.01913613462 - 280 30 1075.65076 -346.8075697 -346.592525 0.007168155546 0.7292894102 0.008446203407 0.05455582493 - 281 30 1075.65076 -346.0293205 -345.744506 0.009493817024 3.606285447 3.124961367 0.05701335452 + 275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504 + 276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837 + 277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334 + 278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175 + 279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515 + 280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041 + 281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.00211072 -66.990732 0.001422340526 2.651635999e-14 0 4.496299415e-15 - 283 8 97.336 -72.96680397 -72.957807 0.00112462123 4.138151186e-13 0 6.631061533e-14 - 284 8 140.608 -94.17243561 -94.145745 0.003336326154 1.673692449e-13 0 2.404187472e-14 - 285 8 148.877 -94.5247675 -94.554682 0.003739312923 1.177295187e-13 0 1.964763325e-14 - 286 8 103.823 -79.40278453 -79.438363 0.004447308954 3.694816886e-13 0 6.439453841e-14 - 287 8 287.496 -69.64880149 -69.627817 0.002623060816 2.224194614e-14 0 3.564010735e-15 - 288 8 226.981 -82.58574187 -82.604907 0.002395640945 2.457311331e-14 0 3.26903369e-15 - 289 8 64 14.91754976 14.89048 0.003383720235 1.617184826e-12 0 2.671720383e-13 - 290 8 157.464 -94.2925378 -94.367599 0.009382649855 6.644959591e-14 0 1.107198171e-14 - 291 8 195.112 -89.21981891 -89.248227 0.003551011564 4.812363832e-14 0 7.213657893e-15 - 292 8 205.379 -87.19055643 -87.211997 0.002680071448 5.441242046e-14 0 9.816384952e-15 - 293 8 166.375 -93.58572611 -93.66897 0.01040548664 6.884833673e-14 0 1.177896312e-14 - 294 8 68.921 -8.066154085 -7.989166 0.009623510566 1.649852842e-12 0 2.642371793e-13 - 295 8 216 -84.963451 -84.982834 0.002422875025 2.491328031e-14 0 3.749941648e-15 - 296 8 175.616 -92.47115424 -92.536373 0.008152344748 7.201502359e-14 0 1.123793958e-14 - 297 8 74.088 -26.75167854 -26.77612 0.003055181999 1.193084873e-12 0 1.92865237e-13 - 298 8 250.047 -77.53664632 -77.544107 0.0009325849132 2.307666185e-14 0 3.635711645e-15 - 299 8 238.328 -80.09858767 -80.114217 0.001953666808 4.462620321e-14 0 6.223366295e-15 - 300 8 79.507 -42.08958939 -42.143041 0.006681451198 9.257392066e-13 0 1.61989823e-13 - 301 8 185.193 -90.99870998 -91.040671 0.005245127037 5.425124507e-14 0 8.470682662e-15 - 302 8 110.592 -84.43239362 -84.499231 0.008354672769 2.922476594e-13 0 4.951739741e-14 - 303 8 328.509 -61.71305818 -61.825173 0.01401435208 1.975787159e-14 0 2.944967659e-15 - 304 8 125 -91.17544063 -91.156873 0.002320953406 1.373431141e-13 0 2.120726391e-14 - 305 8 85.184 -54.66314991 -54.658744 0.0005507393391 6.498019988e-13 0 1.03139951e-13 - 306 8 274.625 -72.29366725 -72.277255 0.002051530782 2.719756268e-14 0 4.215441288e-15 - 307 8 262.144 -74.92789985 -74.923334 0.0005707312568 2.09774975e-14 0 3.177043718e-15 - 308 8 91.125 -64.83470334 -64.798066 0.00457966782 5.72434976e-13 0 8.216595723e-14 - 309 8 132.651 -93.09990078 -93.048342 0.006444846928 2.069825319e-13 0 3.182927816e-14 - 310 8 314.432 -64.35708568 -64.38702 0.003741790297 3.663453064e-14 0 5.697289325e-15 - 311 8 117.649 -88.30639533 -88.352871 0.005809459346 2.91835844e-13 0 4.497446889e-14 + 282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15 + 283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14 + 284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15 + 285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15 + 286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14 + 287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15 + 288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15 + 289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14 + 290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15 + 291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15 + 292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15 + 293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15 + 294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14 + 295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15 + 296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15 + 297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14 + 298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15 + 299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15 + 300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14 + 301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15 + 302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14 + 303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15 + 304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15 + 305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14 + 306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16 + 307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15 + 308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14 + 309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15 + 310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16 + 311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.68511674 -16.763625 0.03925413136 2.264419547e-15 0 7.401486831e-16 - 313 2 13.824 16.36897512 16.314145 0.02741506046 1.276566703e-12 0 4.09746311e-13 - 314 2 27 -21.21187309 -21.209071 0.001401043567 5.024293136e-14 0 1.657932212e-14 - 315 2 21.952 -15.77028666 -15.780524 0.005118671171 3.088780127e-13 0 1.196080272e-13 - 316 2 24.389 -19.01259482 -19.002205 0.005194909925 5.762720599e-14 0 1.881828027e-14 - 317 2 29.791 -22.64604984 -22.620568 0.01274091911 3.657742603e-14 0 1.065814104e-14 - 318 2 15.625 4.054805397 4.096885 0.02103980173 1.189273226e-12 0 3.611925573e-13 - 319 2 10.648 56.26548696 56.26276 0.001363481826 4.717097082e-12 0 1.573778145e-12 - 320 2 46.656 -22.58541626 -22.585113 0.0001516282628 5.19489476e-14 0 2.10202226e-14 - 321 2 50.653 -21.79073862 -21.795501 0.002381191888 5.958081968e-15 0 2.072416313e-15 - 322 2 12.167 33.08450329 33.110078 0.01278735434 8.874675925e-14 0 3.3158661e-14 - 323 2 54.872 -20.87707002 -20.885998 0.004463988191 1.053235412e-14 0 3.950543596e-15 - 324 2 39.304 -23.5812516 -23.601336 0.01004220206 4.49386684e-14 0 1.421085472e-14 - 325 2 42.875 -23.20441324 -23.207313 0.001449878075 1.421085472e-14 0 4.736951572e-15 - 326 2 59.319 -19.88594934 -19.898089 0.006069829158 3.244411908e-14 0 1.261028319e-14 - 327 2 32.768 -23.42516447 -23.405474 0.009845236296 5.364480014e-14 0 2.131628207e-14 - 328 2 17.576 -4.79574662 -4.781324 0.007211310011 1.842793647e-13 0 6.217248938e-14 - 329 2 64 -18.84572718 -18.864936 0.009604411802 2.962444526e-15 0 9.62193288e-16 - 330 2 68.921 -17.77479849 -17.813086 0.01914375282 2.264419547e-15 0 7.401486831e-16 - 331 2 19.683 -11.16052541 -11.197201 0.0183377973 1.664570528e-13 0 6.75015599e-14 - 332 2 35.937 -23.68631826 -23.696705 0.005193369583 3.09718398e-14 0 1.184237893e-14 + 312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16 + 313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13 + 314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21 + 315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14 + 316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15 + 317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15 + 318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14 + 319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13 + 320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15 + 321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16 + 322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14 + 323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15 + 324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15 + 325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16 + 326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14 + 327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15 + 328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14 + 329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16 + 330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16 + 331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15 + 332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.0530601 -19.075994 0.00573347424 4.870371327e-13 0 1.158494597e-13 - 334 4 140.608 -34.89181988 -34.873619 0.004550220471 3.571521848e-16 0 6.145437519e-17 - 335 4 97.336 -44.0023309 -43.950003 0.01308197621 1.258804826e-14 0 3.086324954e-15 - 336 4 54.872 -41.09543083 -40.991909 0.02588045765 7.511529054e-14 0 1.643072252e-14 - 337 4 59.319 -43.50775917 -43.453929 0.01345754157 1.48328674e-13 0 3.591347416e-14 - 338 4 103.823 -42.71001295 -42.686077 0.005983988388 1.158954979e-14 0 2.702058254e-15 - 339 4 148.877 -33.23623206 -33.224653 0.002894765836 3.760274875e-15 0 8.828209033e-16 - 340 4 42.875 -26.80205389 -26.862709 0.01516377827 1.89090911e-13 0 4.283726152e-14 - 341 4 195.112 -25.58225506 -25.519883 0.01559301548 9.021076414e-17 0 1.300620875e-17 - 342 4 32.768 3.439113073 3.463071 0.005989481831 5.149794242e-13 0 1.212085987e-13 - 343 4 157.464 -31.61362058 -31.59595 0.004417644795 1.924210302e-15 0 4.524687152e-16 - 344 4 64 -45.07795443 -45.100466 0.005627893676 8.514576411e-14 0 2.04250796e-14 - 345 4 68.921 -46.02881398 -46.052258 0.005861004125 3.112390759e-14 0 6.640644387e-15 - 346 4 166.375 -30.036061 -30.001189 0.008718001183 2.021500767e-15 0 4.889815791e-16 - 347 4 216 -22.76239204 -22.8504 0.02200199108 1.362634334e-17 0 1.605879963e-18 - 348 4 35.937 -9.171320375 -9.164691 0.001657343655 9.474410518e-13 0 2.141435177e-13 - 349 4 205.379 -24.16544409 -24.150343 0.003775271327 7.126159632e-17 0 9.892077977e-18 - 350 4 74.088 -46.43582521 -46.426795 0.002257552775 2.937909011e-14 0 6.608476981e-15 - 351 4 175.616 -28.50766632 -28.451145 0.01413033122 1.241622685e-14 0 3.379996616e-15 - 352 4 27 40.3876743 40.341566 0.01152707469 9.429935267e-13 0 2.463954797e-13 - 353 4 29.791 19.56248847 19.617912 0.01385588305 1.979869349e-12 0 5.348169824e-13 - 354 4 185.193 -27.02575652 -26.954384 0.01784312891 7.327716062e-17 0 1.026317441e-17 - 355 4 79.507 -46.37114198 -46.323696 0.01186149579 3.510812338e-14 0 9.471312029e-15 - 356 4 85.184 -45.90296 -45.828947 0.01850324956 8.279161442e-14 0 2.294426778e-14 - 357 4 125 -38.2088675 -38.16029 0.01214437563 1.094273598e-14 0 3.093989755e-15 - 358 4 46.656 -32.88896973 -32.919741 0.007692818206 3.722873472e-13 0 9.33252318e-14 - 359 4 110.592 -41.29854704 -41.272675 0.006468010849 3.124001447e-14 0 8.656937841e-15 - 360 4 117.649 -39.8007555 -39.753322 0.01185837394 6.979305395e-15 0 1.480935345e-15 - 361 4 50.653 -37.59507535 -37.547435 0.01191008722 1.626035248e-13 0 4.03236472e-14 - 362 4 132.651 -36.55944776 -36.52595 0.008374440174 3.586800027e-15 0 8.642625101e-16 - 363 4 91.125 -45.09230638 -45.016087 0.01905484377 1.010713419e-14 0 2.218133085e-15 + 333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14 + 334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17 + 335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15 + 336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15 + 337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14 + 338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16 + 339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18 + 340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14 + 341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19 + 342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14 + 343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18 + 344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15 + 345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15 + 346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17 + 347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17 + 348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14 + 349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19 + 350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16 + 351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15 + 352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14 + 353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14 + 354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17 + 355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16 + 356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15 + 357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16 + 358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14 + 359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14 + 360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15 + 361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15 + 362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18 + 363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 289b4f5778..02d9f823fc 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod index 20f8556450..5d2d646835 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -1,13 +1,13 @@ -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -22,9 +22,10 @@ create_atoms 1 box mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta # Setup output diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 index 95ef4b7025..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task fitpod Ta_param.pod Ta_data.pod @@ -9,15 +9,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -26,12 +26,12 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -82,8 +82,8 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 449748 -size of descriptor matrix: 62 x 62 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 @@ -100,20 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 index 67c033bbfc..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task fitpod Ta_param.pod Ta_data.pod @@ -9,15 +9,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -26,12 +26,12 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -82,8 +82,8 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 449748 -size of descriptor matrix: 62 x 62 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 @@ -100,20 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 index bbcecb03ad..b32649c492 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Demonstrate bispectrum computes @@ -35,7 +35,7 @@ Created orthogonal box = (0 0 0) to (4 4 4) create_atoms 2 box Created 16 atoms using lattice units in orthogonal box = (0 0 0) to (4 4 4) - create_atoms CPU = 0.002 seconds + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -58,15 +58,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -75,16 +75,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -97,15 +97,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -114,16 +114,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -139,15 +139,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -156,16 +156,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -180,15 +180,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -197,16 +197,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -217,7 +217,7 @@ total number of elements for PCA centroids: 0 #dump mydump_dd all custom 1000 dump_dd id c_dd[*] variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor -fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt +fix ldprint all print 1 "${sample_ld1}" run ${nsteps} run 0 @@ -259,13 +259,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -0.265074145878138 +0.344594831165384 Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 -Loop time of 3.232e-06 on 1 procs for 0 steps with 16 atoms +Loop time of 1.207e-06 on 1 procs for 0 steps with 16 atoms -154.7% CPU use with 1 MPI tasks x 1 OpenMP threads +165.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -275,7 +275,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.232e-06 | | |100.00 +Other | | 1.207e-06 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 index 6d34e6c9fa..f72962432d 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 @@ -1,16 +1,16 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 @@ -22,25 +22,26 @@ variable nz equal 4 boundary p p p lattice bcc $a -lattice bcc 3.816 -Lattice spacing in x,y,z = 3.816 3.816 3.816 +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box -Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) create_atoms CPU = 0.001 seconds mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 @@ -48,15 +49,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -65,16 +66,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -102,40 +103,40 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 - binsize = 3, bins = 6 6 6 + binsize = 3, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.207 | 3.207 | 3.207 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -10.361449 0 -10.322974 -354249.12 - 10 300.08332 -10.361459 0 -10.322974 -354201.89 - 20 300.33492 -10.361492 0 -10.322974 -354060.15 - 30 300.76425 -10.361547 0 -10.322974 -353823.72 - 40 301.39008 -10.361627 0 -10.322974 -353492.3 - 50 302.24056 -10.361736 0 -10.322974 -353065.43 - 60 303.35321 -10.361879 0 -10.322974 -352542.47 - 70 304.77506 -10.362061 0 -10.322974 -351922.54 - 80 306.56275 -10.36229 0 -10.322974 -351204.53 - 90 308.78281 -10.362575 0 -10.322974 -350386.99 - 100 311.51191 -10.362925 0 -10.322974 -349468.1 -Loop time of 0.262752 on 1 procs for 100 steps with 128 atoms + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.394952 on 1 procs for 100 steps with 128 atoms -Performance: 16.441 ns/day, 1.460 hours/ns, 380.587 timesteps/s, 48.715 katom-step/s -97.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 10.938 ns/day, 2.194 hours/ns, 253.196 timesteps/s, 32.409 katom-step/s +97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.26055 | 0.26055 | 0.26055 | 0.0 | 99.16 +Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0007928 | 0.0007928 | 0.0007928 | 0.0 | 0.30 -Output | 0.00029978 | 0.00029978 | 0.00029978 | 0.0 | 0.11 -Modify | 0.00047709 | 0.00047709 | 0.00047709 | 0.0 | 0.18 -Other | | 0.0006355 | | | 0.24 +Comm | 0.00087496 | 0.00087496 | 0.00087496 | 0.0 | 0.22 +Output | 0.00030885 | 0.00030885 | 0.00030885 | 0.0 | 0.08 +Modify | 0.00053218 | 0.00053218 | 0.00053218 | 0.0 | 0.13 +Other | | 0.0007481 | | | 0.19 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -143,11 +144,11 @@ Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 3328 ave 3328 max 3328 min +FullNghs: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3328 -Ave neighs/atom = 26 +Total # of neighbors = 7424 +Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 index 04dfc667b5..3b66d3969f 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 @@ -1,16 +1,16 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 @@ -22,25 +22,26 @@ variable nz equal 4 boundary p p p lattice bcc $a -lattice bcc 3.816 -Lattice spacing in x,y,z = 3.816 3.816 3.816 +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box -Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) - create_atoms CPU = 0.002 seconds + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.001 seconds mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 @@ -48,15 +49,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -65,16 +66,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -102,40 +103,40 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 - binsize = 3, bins = 6 6 6 + binsize = 3, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.188 | 3.188 | 3.188 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.187 | 3.187 | 3.187 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -10.361449 0 -10.322974 -354249.12 - 10 300.08332 -10.361459 0 -10.322974 -354201.89 - 20 300.33492 -10.361492 0 -10.322974 -354060.15 - 30 300.76425 -10.361547 0 -10.322974 -353823.72 - 40 301.39008 -10.361627 0 -10.322974 -353492.3 - 50 302.24056 -10.361736 0 -10.322974 -353065.43 - 60 303.35321 -10.361879 0 -10.322974 -352542.47 - 70 304.77506 -10.362061 0 -10.322974 -351922.54 - 80 306.56275 -10.36229 0 -10.322974 -351204.53 - 90 308.78281 -10.362575 0 -10.322974 -350386.99 - 100 311.51191 -10.362925 0 -10.322974 -349468.1 -Loop time of 0.134056 on 4 procs for 100 steps with 128 atoms + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.153961 on 4 procs for 100 steps with 128 atoms -Performance: 32.225 ns/day, 0.745 hours/ns, 745.959 timesteps/s, 95.483 katom-step/s -90.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 28.059 ns/day, 0.855 hours/ns, 649.516 timesteps/s, 83.138 katom-step/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.10115 | 0.10421 | 0.10541 | 0.5 | 77.74 +Pair | 0.1281 | 0.12977 | 0.1312 | 0.3 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.024822 | 0.026183 | 0.029671 | 1.3 | 19.53 -Output | 0.00057395 | 0.00094904 | 0.0011461 | 0.0 | 0.71 -Modify | 0.00037802 | 0.00041906 | 0.00046194 | 0.0 | 0.31 -Other | | 0.002294 | | | 1.71 +Comm | 0.01967 | 0.021169 | 0.022796 | 0.8 | 13.75 +Output | 0.00045049 | 0.00053796 | 0.00078459 | 0.0 | 0.35 +Modify | 0.00039544 | 0.0004393 | 0.00048043 | 0.0 | 0.29 +Other | | 0.002049 | | | 1.33 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -143,11 +144,11 @@ Nghost: 431 ave 431 max 431 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 832 ave 832 max 832 min +FullNghs: 1856 ave 1856 max 1856 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3328 -Ave neighs/atom = 26 +Total # of neighbors = 7424 +Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/pod/test/Ta_coeff.pod b/examples/PACKAGES/pod/test/Ta_coeff.pod deleted file mode 100644 index e044aff37f..0000000000 --- a/examples/PACKAGES/pod/test/Ta_coeff.pod +++ /dev/null @@ -1,63 +0,0 @@ -model_coefficients: 62 0 0 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 -0.011029 --0.044294 --0.042611 -0.025912 --0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 -0.093056 --0.271642 -0.355028 -1.479538 --0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_coefficients.pod b/examples/PACKAGES/pod/test/Ta_coefficients.pod deleted file mode 100644 index e044aff37f..0000000000 --- a/examples/PACKAGES/pod/test/Ta_coefficients.pod +++ /dev/null @@ -1,63 +0,0 @@ -model_coefficients: 62 0 0 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 -0.011029 --0.044294 --0.042611 -0.025912 --0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 -0.093056 --0.271642 -0.355028 -1.479538 --0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_mdrun.pod b/examples/PACKAGES/pod/test/Ta_mdrun.pod deleted file mode 100644 index 17bc31a06b..0000000000 --- a/examples/PACKAGES/pod/test/Ta_mdrun.pod +++ /dev/null @@ -1,45 +0,0 @@ -# Demonstrate POD potential for InP - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.816 -units metal - -# generate the box and atom positions using a FCC lattice - -variable nx equal ${nrep} -variable ny equal ${nrep} -variable nz equal ${nrep} - -boundary p p p - -lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} - diff --git a/examples/PACKAGES/pod/test/Ta_param.pod b/examples/PACKAGES/pod/test/Ta_param.pod deleted file mode 100644 index 6924ac3e6c..0000000000 --- a/examples/PACKAGES/pod/test/Ta_param.pod +++ /dev/null @@ -1,46 +0,0 @@ -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# use only for enviroment-adaptive potentials -number_of_environment_clusters 1 - -# principal_components of local descriptors -number_of_principal_components 2 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_angular_degree 4 - -# four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 - -# five-body linear POD potential -fivebody_number_radial_basis_functions 2 -fivebody_angular_degree 0 - -# six-body linear POD potential -sixbody_number_radial_basis_functions 0 -sixbody_angular_degree 0 - -# seven-body linear POD potential -sevenbody_number_radial_basis_functions 0 -sevenbody_angular_degree 0 - - diff --git a/examples/PACKAGES/pod/test/data.manybody b/examples/PACKAGES/pod/test/data.manybody deleted file mode 100644 index aa077ac0cf..0000000000 --- a/examples/PACKAGES/pod/test/data.manybody +++ /dev/null @@ -1,164 +0,0 @@ -LAMMPS data file via write_data, version 5 May 2020, timestep = 0 - -64 atoms -8 atom types - -0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi -0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi -0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi - -Masses - -1 28.06 -2 28.06 -3 28.06 -4 28.06 -5 28.06 -6 28.06 -7 28.06 -8 28.06 - -Pair Coeffs # zero - -1 -2 -3 -4 -5 -6 -7 -8 - -Atoms # atomic - -1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0 -2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0 -3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0 -4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0 -5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0 -6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0 -7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0 -8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0 -9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0 -10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0 -11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0 -12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0 -13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0 -14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0 -15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0 -16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0 -17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0 -18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0 -19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0 -20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1 -21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0 -22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0 -23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0 -24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0 -25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1 -26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0 -27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0 -28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1 -29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0 -30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0 -31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0 -32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0 -33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0 -34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0 -35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0 -36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0 -37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0 -38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0 -39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0 -40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0 -41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0 -42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0 -43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0 -44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0 -45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0 -46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0 -47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0 -48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0 -49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0 -50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0 -51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0 -52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0 -53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0 -54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0 -55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0 -56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0 -57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0 -58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0 -59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0 -60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0 -61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0 -62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0 -63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0 -64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0 - -Velocities - -1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01 -2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00 -3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01 -4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00 -5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01 -6 -5.8915345282488856e+00 -1.2670766284310366e+00 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4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01 -21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01 -22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01 -23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00 -24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00 -25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00 -26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00 -27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01 -28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00 -29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00 -30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00 -31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00 -32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00 -33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00 -34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01 -35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00 -36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00 -37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01 -38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00 -39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00 -40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02 -41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00 -42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00 -43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00 -44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00 -45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00 -46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01 -47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00 -48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01 -49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01 -50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00 -51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00 -52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00 -53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00 -54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01 -55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01 -56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01 -57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01 -58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00 -59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00 -60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00 -61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00 -62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00 -63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01 -64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01 diff --git a/examples/PACKAGES/pod/test/in.test b/examples/PACKAGES/pod/test/in.test deleted file mode 100644 index 9d68f79736..0000000000 --- a/examples/PACKAGES/pod/test/in.test +++ /dev/null @@ -1,39 +0,0 @@ -variable newton_pair index on -variable newton_bond index on -variable units index metal -variable input_dir index . -variable data_file index ${input_dir}/data.manybody -variable pair_style index 'zero 8.0' - -atom_style atomic -atom_modify map array -neigh_modify delay 2 every 2 check no -units ${units} -timestep 0.0001 -newton ${newton_pair} ${newton_bond} - -pair_style ${pair_style} -read_data ${data_file} - -mass 1 180.88 - -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta - -# Setup output - -thermo 1 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run 10 - diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index b8c5518ab9..ab5e5fd43a 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 6924ac3e6c..f5dbaf9254 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -17,8 +17,8 @@ number_of_environment_clusters 1 number_of_principal_components 2 # polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 # two-body linear POD potential twobody_number_radial_basis_functions 6 @@ -28,11 +28,11 @@ threebody_number_radial_basis_functions 5 threebody_angular_degree 4 # four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 # five-body linear POD potential -fivebody_number_radial_basis_functions 2 +fivebody_number_radial_basis_functions 0 fivebody_angular_degree 0 # six-body linear POD potential diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index fc6520e294..c6d0de7c0d 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -159,14 +159,14 @@ void PairPOD::compute(int eflag, int vflag) { ev_init(eflag, vflag); - // we must enforce using F dot r, since we have no energy or stress tally calls. - vflag_fdotr = 1; - - if (peratom_warn && (vflag_atom || eflag_atom)) { - peratom_warn = false; - if (comm->me == 0) - error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); - } +// // we must enforce using F dot r, since we have no energy or stress tally calls. +// vflag_fdotr = 1; +// +// if (peratom_warn && (vflag_atom || eflag_atom)) { +// peratom_warn = false; +// if (comm->me == 0) +// error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); +// } double **x = atom->x; double **f = atom->f; diff --git a/unittest/force-styles/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/force-styles/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/force-styles/Testing/Temporary/LastTest.log b/unittest/force-styles/Testing/Temporary/LastTest.log new file mode 100644 index 0000000000..08c5033682 --- /dev/null +++ b/unittest/force-styles/Testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:19 EDT +---------------------------------------------------------- +End testing: May 22 23:19 EDT diff --git a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/force-styles/tests/Testing/Temporary/LastTest.log b/unittest/force-styles/tests/Testing/Temporary/LastTest.log new file mode 100644 index 0000000000..35e7afb821 --- /dev/null +++ b/unittest/force-styles/tests/Testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:26 EDT +---------------------------------------------------------- +End testing: May 22 23:26 EDT diff --git a/unittest/force-styles/tests/manybody-pair-pod.yaml b/unittest/force-styles/tests/manybody-pair-pod.yaml index a0820d97dd..5dcd79d3f8 100644 --- a/unittest/force-styles/tests/manybody-pair-pod.yaml +++ b/unittest/force-styles/tests/manybody-pair-pod.yaml @@ -1,8 +1,8 @@ --- -lammps_version: 3 Nov 2022 -date_generated: Thu Dec 1 23:18:00 2022 +lammps_version: 17 Apr 2024 +date_generated: Wed May 22 23:39:15 2024 epsilon: 5e-11 -skip_tests: +skip_tests: kokkos_omp prerequisites: ! | pair pod pre_commands: ! | @@ -15,142 +15,142 @@ pair_coeff: ! | * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta extract: ! "" natoms: 64 -init_vdwl: -528.2910264879091 +init_vdwl: -410.2384867313104 init_coul: 0 init_stress: ! |2- - 8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00 + 4.9022269500032161e+02 4.9376448227589816e+02 5.3401476248646236e+02 -4.6634637000407110e+01 2.2048539348045341e+02 7.5348803918588310e+00 init_forces: ! |2 - 1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00 - 2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00 - 3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01 - 4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00 - 5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01 - 6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00 - 7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00 - 8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00 - 9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00 - 10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00 - 11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00 - 12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00 - 13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00 - 14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00 - 15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00 - 16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01 - 17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01 - 18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00 - 19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01 - 20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00 - 21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00 - 22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01 - 23 2.9704272880493647e+00 5.6280520280509627e+00 4.4599373849291188e+00 - 24 5.1191743796738054e+00 5.2439635854557300e+00 6.9669903792262637e+00 - 25 3.1385438320794972e+00 1.5005115524258683e-01 3.5282799800496791e+00 - 26 -1.4971212625777275e+00 -1.5993407658221612e+00 4.4215766627169029e-02 - 27 5.8677239676274295e+00 -1.3937781993546274e+00 3.0680498990918013e+00 - 28 1.6650007215138052e+00 1.4050177349920281e+00 1.1885511993248887e+01 - 29 -8.9875167123509261e+00 8.8933864134358698e-01 -3.6241931326798387e+00 - 30 -3.4012728709189108e+00 5.3067868144126020e+00 -1.7059788210178979e+00 - 31 -1.6808177204782935e+00 3.6001199301353184e+00 -1.8965796755169291e+00 - 32 -8.4589813130988354e+00 1.4471022875060062e+00 -1.9000039702897311e+00 - 33 1.2004088752851128e+01 -7.6040571970971325e+00 8.9711523713098167e+00 - 34 -5.7853936051884869e-01 -5.5952766750718474e-01 1.8048877814027433e+00 - 35 1.7041340304224681e+00 -2.1620245429916412e+00 7.3832310666592491e+00 - 36 1.0759330410207228e+00 -5.2129028438242146e+00 -1.6618705041668638e+00 - 37 -4.3766428392731020e+00 6.0078246009400225e+00 -6.3940625140062162e+00 - 38 5.0631928812981353e-01 -1.9854379582110893e+00 -8.7394124979891918e-01 - 39 3.9645469430932123e+00 -4.0889983203207603e+00 -9.4674125279283405e+00 - 40 1.1408365247060711e+01 -4.9051255563902521e+00 -3.5203986381487034e+00 - 41 8.9930170478826255e-01 -2.9723940028022749e-01 -2.7822061438575032e+00 - 42 -8.2546434609765491e+00 -5.0786202506116558e+00 -3.1610980747309330e+00 - 43 1.7453841082299018e-01 -1.4317767182746747e+01 9.5388782303919595e-01 - 44 9.2833287607601704e+00 -1.0681022246160646e+01 6.1028355724777370e+00 - 45 -6.8974324969212919e-01 6.3655097649365064e+00 -8.9950272187335738e+00 - 46 -1.9136248882346150e+00 -4.0755806589261594e+00 1.1571248503615134e+01 - 47 6.3780001004629598e+00 5.1350413335416709e+00 2.8185819965629695e+00 - 48 2.3349283531253415e+00 2.1970268162712099e+00 1.6856734874305396e-01 - 49 -2.7493238702004135e+00 -1.1923367561779225e+01 -7.9142306720304925e+00 - 50 2.1137961711743793e+00 7.2552695007878203e+00 -3.0372809596181289e+00 - 51 -4.0124421354950526e+00 8.4837473611119112e+00 8.7141826644925846e+00 - 52 1.1814661298567525e+01 -1.2353995700415600e+01 1.3991622034448220e+01 - 53 5.1071497748726138e+00 7.9192961995549869e+00 3.0451616568663176e+00 - 54 5.7344562859078723e+00 -5.6931437492303356e+00 -4.8826542194642482e+00 - 55 7.3943947205193865e+00 -8.5087783592690300e+00 -9.0269109278555035e+00 - 56 -1.2364980298872756e+00 2.8110998820116406e+00 -5.9239020363740682e+00 - 57 6.7325527399301921e-01 -3.6874160252952128e+00 2.8091898013156175e-02 - 58 7.1394993630780750e+00 -4.6917597169219567e+00 3.7096580604620573e+00 - 59 7.1384731244518367e+00 4.5429051835770045e+00 -3.7696484765066689e+00 - 60 -2.7523129793377530e+00 -1.3097943737066757e+01 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-8.5417711391321323e+00 + 60 -1.1460356409734461e+01 -2.9330410460922113e+01 -2.0104676097775538e+01 + 61 -1.3788623174852395e+00 6.5163432076409729e+00 -1.5956661994290990e+00 + 62 -1.2770749422150793e+01 1.2364427527668891e+01 -9.6757027946868899e+00 + 63 1.3527485731142161e+01 -1.2652030425033526e+01 -7.2614405652239205e+00 + 64 1.5374786151597569e+01 1.5882729911096058e+01 3.2580670961989632e+01 ... diff --git a/unittest/testing/Temporary/CTestCostData.txt b/unittest/testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/testing/Temporary/LastTest.log b/unittest/testing/Temporary/LastTest.log new file mode 100644 index 0000000000..da81e82de1 --- /dev/null +++ b/unittest/testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:25 EDT +---------------------------------------------------------- +End testing: May 22 23:25 EDT From 353121c942ad09a3410956a2ab33a34648fb9341 Mon Sep 17 00:00:00 2001 From: exapde Date: Fri, 21 Jun 2024 22:08:20 -0400 Subject: [PATCH 21/38] update compute descriptors --- src/ML-POD/fitpod_command.cpp | 26 +++++++++++++------------- src/ML-POD/pair_pod.cpp | 2 +- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 805c0d745a..47feb19f58 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -73,21 +73,21 @@ void FitPOD::command(int narg, char **arg) if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + environment_cluster_calculation(envdata); + //error->all(FLERR, "stop after environment_cluster_calculation"); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); + } + if (compute_descriptors==0) { - if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { - environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after environment_cluster_calculation"); - memory->destroy(envdata.lattice); - memory->destroy(envdata.energy); - memory->destroy(envdata.stress); - memory->destroy(envdata.position); - memory->destroy(envdata.force); - memory->destroy(envdata.atomtype); - memory->destroy(envdata.we); - memory->destroy(envdata.wf); - } - // compute POD coefficients using least-squares method if (coeff_file == "") { least_squares_fit(traindata); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index c6d0de7c0d..bbcc62ef3a 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -161,7 +161,7 @@ void PairPOD::compute(int eflag, int vflag) // // we must enforce using F dot r, since we have no energy or stress tally calls. // vflag_fdotr = 1; -// +// // if (peratom_warn && (vflag_atom || eflag_atom)) { // peratom_warn = false; // if (comm->me == 0) From 3c81badc5c7a6396cbc3359912e9ac4ac2f5d391 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:22:16 -0400 Subject: [PATCH 22/38] avoid namespace pollutions from defines in eapot.h --- src/KOKKOS/pair_pod_kokkos.cpp | 3 ++- src/KOKKOS/pair_pod_kokkos.h | 1 - src/ML-POD/compute_pod_atom.cpp | 3 ++- src/ML-POD/compute_pod_global.cpp | 3 ++- src/ML-POD/compute_pod_local.cpp | 3 ++- src/ML-POD/compute_podd_atom.cpp | 3 ++- src/ML-POD/eapod.cpp | 6 +++--- src/ML-POD/fitpod_command.cpp | 4 ++-- src/ML-POD/pair_pod.cpp | 4 ++-- 9 files changed, 17 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..6aa070318d 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -16,7 +16,6 @@ Contributing author: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -#include "eapod.h" #include "pair_pod_kokkos.h" #include "atom_kokkos.h" @@ -33,6 +32,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using namespace MathConst; using MathSpecial::powint; diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..facd663152 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -23,7 +23,6 @@ PairStyle(pod/kk/host,PairPODKokkos); #ifndef LMP_PAIR_POD_KOKKOS_H #define LMP_PAIR_POD_KOKKOS_H -#include "eapod.h" #include "pair_pod.h" #include "kokkos_type.h" #include "pair_kokkos.h" diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 566811cc31..d9f486ea43 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index fceca7a0ff..d1e09916b5 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index ab9a02238b..44c3f65756 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 37b28f5e4d..6987f367a9 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index f6d771eb83..2777d418eb 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -15,9 +15,6 @@ Contributing authors: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -// POD header file -#include "eapod.h" - // LAMMPS header files #include "comm.h" @@ -29,6 +26,9 @@ #include +// header file. Moved down here to avoid polluting other headers with its defines +#include "eapod.h" + using namespace LAMMPS_NS; using MathConst::MY_PI; using MathSpecial::cube; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 47feb19f58..f9786d7273 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -18,8 +18,6 @@ #include "fitpod_command.h" -#include "eapod.h" - #include "comm.h" #include "error.h" #include "math_special.h" @@ -33,6 +31,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using MathSpecial::powint; diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bbcc62ef3a..5dfcea8997 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -17,8 +17,6 @@ #include "pair_pod.h" -#include "eapod.h" - #include "atom.h" #include "comm.h" #include "error.h" @@ -34,6 +32,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using MathConst::MY_PI; using MathSpecial::powint; From 79cc64766b38ce4889447281f2e9f9d1b426b296 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:55:10 -0400 Subject: [PATCH 23/38] initialize all pointers to null, reorder to match definition --- src/ML-POD/compute_pod_atom.cpp | 6 +++--- src/ML-POD/compute_pod_global.cpp | 6 ++++-- src/ML-POD/compute_pod_local.cpp | 6 ++++-- src/ML-POD/compute_podd_atom.cpp | 7 ++++--- src/ML-POD/eapod.cpp | 18 +++++++----------- 5 files changed, 22 insertions(+), 21 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index d9f486ea43..68ce84d529 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -31,12 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr) { - int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index d1e09916b5..7984e1c363 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -31,10 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { array_flag = 1; extarray = 0; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 44c3f65756..90babad8d1 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -31,10 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { array_flag = 1; extarray = 0; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 6987f367a9..9ef5307bfa 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -31,12 +31,13 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { - int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2777d418eb..f17e7c12c0 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -38,18 +39,13 @@ using MathSpecial::powint; // constructor EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : - Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), - Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), - pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), - ind23(nullptr), ind32(nullptr), ind33(nullptr), ind34(nullptr), ind43(nullptr), ind44(nullptr) + Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), coeff(nullptr), + tmpmem(nullptr), Proj(nullptr), Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), + pdd(nullptr), pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), + pb4(nullptr), pc4(nullptr), tmpint(nullptr), ind23(nullptr), ind32(nullptr), ind33(nullptr), + ind34(nullptr), ind43(nullptr), ind44(nullptr), ind33l(nullptr), ind33r(nullptr), + ind34l(nullptr), ind34r(nullptr), ind44l(nullptr), ind44r(nullptr) { - ind33l = nullptr; - ind33r = nullptr; - ind34l = nullptr; - ind34r = nullptr; - ind44l = nullptr; - ind44r = nullptr; - rin = 0.5; rcut = 5.0; nClusters = 1; From 21685136bee66840e21e2ef9c1527e379a51149b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:55:50 -0400 Subject: [PATCH 24/38] add braces to group commands according to indentation --- src/ML-POD/fitpod_command.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index f9786d7273..fc5abefa52 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -377,13 +377,13 @@ void FitPOD::get_exyz_files(std::vector& files, std::vector Date: Sun, 23 Jun 2024 03:56:10 -0400 Subject: [PATCH 25/38] use utils::numeric to convert text to numbers --- src/ML-POD/fitpod_command.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index fc5abefa52..54a3a4eab8 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -315,10 +315,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, while (numwords == 3){ // Insert in map. - double we = atof(words[1].c_str()); - we_map[words[0]] = atof(words[1].c_str()); - double wf = atof(words[2].c_str()); - wf_map[words[0]] = atof(words[2].c_str()); + we_map[words[0]] = utils::numeric(FLERR, words[1], false, lmp); + wf_map[words[0]] = utils::numeric(FLERR, words[2], false, lmp); // Get next line. if (comm->me == 0) { From 0d1759d4a4d44b84791a68d536099b8865202590 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:56:23 -0400 Subject: [PATCH 26/38] small programming style updates --- src/ML-POD/fitpod_command.cpp | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 54a3a4eab8..080074cf13 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -36,8 +36,7 @@ using namespace LAMMPS_NS; using MathSpecial::powint; -#define MAXLINE 1024 - +static constexpr int MAXLINE = 1024; static constexpr double SMALL = 1.0e-10; FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) @@ -75,7 +74,6 @@ void FitPOD::command(int narg, char **arg) if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after environment_cluster_calculation"); memory->destroy(envdata.lattice); memory->destroy(envdata.energy); memory->destroy(envdata.stress); @@ -303,7 +301,6 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (eof) break; MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // Tokenize. - //std::vector words; try { words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { @@ -330,7 +327,6 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (eof) break; MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // Tokenize. - //std::vector words; try { words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { @@ -369,8 +365,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, return precision; } -void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, const std::string &datapath, - const std::string &extension) +void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, + const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); std::sort(allfiles.begin(), allfiles.end()); From 9a41f6aedf918573a8eb6cde1ef13cad4c4db4e3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 04:21:01 -0400 Subject: [PATCH 27/38] spelling updates --- doc/src/fitpod_command.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 4 ++++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 8dd0db5c9e..1af2deeb1b 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -247,7 +247,7 @@ of configurations in the loss function. For example: Volume_FCC 100.0 1.0 This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the -``Ta`` example. The groups are named by their respecive filename. If certain groups are left out of +``Ta`` example. The groups are named by their respective filename. If certain groups are left out of this table, then the globally defined weights from the ``fitting_weight_energy`` and ``fitting_weight_force`` keywords will be used. @@ -277,7 +277,7 @@ It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = The per-atom POD descriptors include one, two, three, four, five, six, and seven-body descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors -also depend on the number of environment clusters speciefied in the first input file. +also depend on the number of environment clusters specified in the first input file. Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. Training diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index e99b96fbb4..d73560f4b7 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1173,6 +1173,7 @@ finitecutflag Finnis Fiorin fitpod +fivebody fixID fj Fji @@ -2897,6 +2898,7 @@ Pmolrotate Pmoltrans pN png +podd Podhorszki Poiseuille poisson @@ -3370,6 +3372,7 @@ setmask Setmask setpoint setvel +sevenbody sfftw sfree Sg @@ -3420,6 +3423,7 @@ SiO Siochi Sirk Sival +sixbody sizeI sizeJ sizex From b9a850d93f7f6ddd491065b8e3ff70fa6d01874a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:34:56 -0600 Subject: [PATCH 28/38] Add logic for GNU Make --- src/Depend.sh | 4 ++++ src/KOKKOS/Install.sh | 2 ++ 2 files changed, 6 insertions(+) diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..229c466cff 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -184,6 +184,10 @@ if (test $1 = "ML-PACE") then depend KOKKOS fi +if (test $1 = "ML-POD") then + depend KOKKOS +fi + if (test $1 = "ML-SNAP") then depend ML-IAP depend KOKKOS diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 75949c35d8..8149648f90 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -356,6 +356,8 @@ action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h action pair_pace_extrapolation_kokkos.cpp pair_pace_extrapolation.cpp action pair_pace_extrapolation_kokkos.h pair_pace_extrapolation.h +action pair_pod_kokkos.cpp pair_pod.cpp +action pair_pod_kokkos.h pair_pod.h action pair_pace_kokkos.cpp pair_pace.cpp action pair_pace_kokkos.h pair_pace.h action pair_reaxff_kokkos.cpp pair_reaxff.cpp From 63f61a41dc70bb68169075b26576d0ebd827e33a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:20:48 -0600 Subject: [PATCH 29/38] Update .gitignore for POD --- src/.gitignore | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index b145f81159..d9bdcd1358 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -109,6 +109,8 @@ /pair_pod.cpp /pair_pod.h +/eapod.cpp +/eapod.h /fitpod_command.cpp /fitpod_command.h /mlpod.cpp @@ -236,6 +238,14 @@ /compute_grid.h /compute_grid_local.cpp /compute_grid_local.h +/compute_pod_atom.cpp +/compute_pod_atom.h +/compute_pod_global.cpp +/compute_pod_global.h +/compute_pod_local.cpp +/compute_pod_local.h +/compute_podd_atom.cpp +/compute_podd_atom.h /compute_sna_atom.cpp /compute_sna_atom.h /compute_snad_atom.cpp From d5e5630cc5702f8e77ffb243c3841896cb4936c9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:18:15 -0600 Subject: [PATCH 30/38] Comment out unused var --- src/ML-POD/pair_pod.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bbcc62ef3a..3ddda4b6d1 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -2032,7 +2032,7 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) double *d3 = &bd[Ni*nl2]; // nl3 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 + //double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 From a88a22c36e941a409f6c5fd9965d7a114b576488 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:52:58 -0600 Subject: [PATCH 31/38] Small cleanup --- src/KOKKOS/pair_pod_kokkos.cpp | 1 - src/KOKKOS/pair_pod_kokkos.h | 3 --- 2 files changed, 4 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..c14eca6fd9 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -229,7 +229,6 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); - //k_cutsq.template sync(); maxneigh = 0; if (host_flag) { diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..136d01476b 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -44,7 +44,6 @@ class PairPODKokkos : public PairPOD { void init_style() override; double init_one(int, int) override; - //protected: int inum, maxneigh; int host_flag; @@ -54,8 +53,6 @@ class PairPODKokkos : public PairPOD { typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; typename AT::t_int_1d d_numneigh; -// typename AT::t_int_1d_randomread d_ilist; -// typename AT::t_int_1d_randomread d_numneigh; DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; From 667c6738556337f32915a3c90d8921abbb22efdf Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:55:28 -0600 Subject: [PATCH 32/38] Update docs --- doc/src/Commands_pair.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..4a6b6302db 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -246,7 +246,7 @@ OPT. * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` * :doc:`pedone (o) ` - * :doc:`pod ` + * :doc:`pod (k) ` * :doc:`peri/eps ` * :doc:`peri/lps (o) ` * :doc:`peri/pmb (o) ` From e195f1759f3286b043e1fce52e083310fbac727d Mon Sep 17 00:00:00 2001 From: exapde Date: Mon, 24 Jun 2024 22:32:35 -0400 Subject: [PATCH 33/38] Remove unused parameters, change command name, and update documentation and examples.. --- doc/src/Commands_compute.rst | 4 +- doc/src/compute.rst | 4 +- doc/src/compute_pod_atom.rst | 28 +- doc/src/fitpod_command.rst | 4 +- doc/src/pair_pod.rst | 4 +- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 12 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 +++++++++--------- examples/PACKAGES/pod/Ta/in.pod.compute | 4 +- .../PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 | 119 +++ .../pod/Ta/log.24June24.pod.compute.g++.1 | 293 +++++++ src/KOKKOS/pair_pod_kokkos.cpp | 12 +- src/KOKKOS/pair_pod_kokkos.h | 6 +- src/ML-POD/compute_pod_atom.cpp | 2 +- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_global.h | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_pod_local.h | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/eapod.cpp | 16 +- src/ML-POD/eapod.h | 4 +- src/ML-POD/fitpod_command.cpp | 10 +- src/ML-POD/fitpod_command.h | 2 +- src/ML-POD/pair_pod.cpp | 32 +- src/ML-POD/pair_pod.h | 12 +- 24 files changed, 858 insertions(+), 446 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index a291bea9cc..2e8f291c77 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -110,8 +110,8 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`plasticity/atom ` * :doc:`pod/atom ` * :doc:`podd/atom ` - * :doc:`pod/ldd ` - * :doc:`pod/gdd ` + * :doc:`pod/local ` + * :doc:`pod/global ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 95f5a500e2..05181b9e7e 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -274,8 +274,8 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom * :doc:`pod/atom ` - POD descriptors for each atom * :doc:`podd/atom ` - derivative of POD descriptors for each atom -* :doc:`pod/ldd ` - local POD descriptors and their derivatives -* :doc:`pod/gdd ` - global POD descriptors and their derivatives +* :doc:`pod/local ` - local POD descriptors and their derivatives +* :doc:`pod/global ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 659e4733f3..84cd750981 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -1,7 +1,7 @@ .. index:: compute pod/atom .. index:: compute podd/atom -.. index:: compute pod/ldd -.. index:: compute pod/gdd +.. index:: compute pod/local +.. index:: compute pod/global compute pod/atom command ======================== @@ -9,10 +9,10 @@ compute pod/atom command compute podd/atom command ========================= -compute pod/ldd command +compute pod/local command ======================= -compute pod/gdd command +compute pod/global command ======================= Syntax @@ -22,8 +22,8 @@ Syntax compute ID group-ID pod/atom param.pod coefficients.pod compute ID group-ID podd/atom param.pod coefficients.pod - compute ID group-ID pod/ldd param.pod coefficients.pod - compute ID group-ID pod/gdd param.pod coefficients.pod + compute ID group-ID pod/local param.pod coefficients.pod + compute ID group-ID pod/global param.pod coefficients.pod * ID, group-ID are documented in :doc:`compute ` command * pod/atom = style name of this compute command @@ -37,12 +37,12 @@ Examples compute d all pod/atom Ta_param.pod compute dd all podd/atom Ta_param.pod - compute ldd all pod/ldd Ta_param.pod - compute gdd all podd/gdd Ta_param.pod + compute ldd all pod/local Ta_param.pod + compute gdd all podd/global Ta_param.pod compute d all pod/atom Ta_param.pod Ta_coefficients.pod compute dd all podd/atom Ta_param.pod Ta_coefficients.pod - compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod - compute gdd all podd/gdd Ta_param.pod Ta_coefficients.pod + compute ldd all pod/local Ta_param.pod Ta_coefficients.pod + compute gdd all podd/global Ta_param.pod Ta_coefficients.pod Description """"""""""" @@ -61,9 +61,9 @@ Compute *pod/atom* calculates the per-atom POD descriptors. Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. -Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. +Compute *pod/local* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. -Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. +Compute *pod/global* calculates the global POD descriptors and their derivatives with respect to atom positions. Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. @@ -78,11 +78,11 @@ and :math:`M` is the number of descriptors. Each column corresponds to a particu Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column corresponds to a particular derivative of a POD descriptor. -Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. +Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives of the per-atom descriptors with respect to atom positions. -Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. +Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times (M)`. The first row contains the global descriptors, and the last 3N rows contain the derivatives of the global descriptors with respect to atom positions. diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 8dd0db5c9e..f7c92837c0 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -343,8 +343,8 @@ Related commands :doc:`pair_style pod `, :doc:`compute pod/atom `, :doc:`compute podd/atom `, -:doc:`compute pod/ldd `, -:doc:`compute pod/gdd ` +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index 276faa73f6..5adf0410f9 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -114,8 +114,8 @@ Related commands :doc:`fitpod `, :doc:`compute pod/atom `, :doc:`compute podd/atom `, -:doc:`compute pod/ldd `, -:doc:`compute pod/gdd ` +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index ee0681ef21..ab5e5fd43a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,17 +1,17 @@ model_coefficients: 32 0 0 -4.45745 -29.40032 +29.40034 -13.69439 -0.32907 -0.14786 --1.35220 +-1.35221 -0.59315 --26.30410 --33.37232 -162.42475 +-26.30409 +-33.37233 +162.42473 144.67248 -149.50021 -1.78604 +1.78603 2.49026 -11.04768 -11.14333 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 2e7e64f95f..c1910e232d 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059 - 2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445 - 3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193 - 4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828 - 5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244 - 6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069 - 7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178 - 8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291 - 9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117 + 1 64 1191.016129 -753.1698421 -754.220443 0.01641563835 7.40295037 8.398670477 0.1439758999 + 2 64 1191.016129 -752.7395784 -753.865255 0.01758869658 8.280515739 9.134430545 0.1607787343 + 3 64 1191.016129 -753.08785 -754.0221 0.01459765574 7.697535492 9.017261102 0.1420603113 + 4 64 1191.016129 -753.3517402 -754.279613 0.01449801277 7.132364917 8.381725092 0.1340575727 + 5 64 1191.016129 -752.7757043 -753.777209 0.01564851147 8.360253864 9.478314477 0.1513006151 + 6 64 1191.016129 -753.0381763 -754.048643 0.01578854208 7.591838888 8.465317938 0.1285134018 + 7 64 1191.016129 -753.3574797 -754.317603 0.01500192578 7.082010429 8.127690491 0.1223953112 + 8 64 1191.016129 -753.1004299 -753.969161 0.01357392266 7.903578432 9.425464952 0.1365521197 + 9 64 1191.016129 -753.1947122 -754.141988 0.01480118465 7.516622986 8.821346913 0.1457127007 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795 - 11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034 - 12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815 - 13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369 - 14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716 - 15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723 - 16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047 - 17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123 - 18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071 + 10 54 988.0479474 -631.5404329 -631.019667 0.009643812587 15.64136862 16.625876 0.2725503749 + 11 54 988.0479474 -632.1993857 -631.719595 0.008885012437 14.51345042 15.58666626 0.2369926956 + 12 54 988.0479474 -631.7954039 -631.386255 0.007576831115 15.20757603 15.92378883 0.2310810758 + 13 54 988.0479474 -633.0131535 -632.575826 0.00809865759 13.46782392 14.55977162 0.2185066317 + 14 54 988.0479474 -630.6309514 -630.450212 0.003347025529 17.00218411 16.96340726 0.2580441627 + 15 54 988.0479474 -631.9637644 -631.669379 0.00545158078 15.32548025 16.05757315 0.2336752679 + 16 54 988.0479474 -632.6507522 -632.431277 0.004064355464 14.35795151 14.69810718 0.2158812969 + 17 54 988.0479474 -631.5521869 -630.960068 0.0109651643 14.75319251 15.99073148 0.2285673047 + 18 54 988.0479474 -624.854495 -623.378198 0.02733883252 23.58927768 24.67640432 0.3545478911 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438 - 20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577 - 21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722 - 22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475 - 23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506 - 24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544 - 25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951 - 26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441 - 27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161 + 19 48 889.0559462 -555.8989975 -555.899463 9.69792269e-06 6.387988875 6.084617063 0.07805905013 + 20 48 889.0559462 -555.8789297 -555.922478 0.000907256654 6.632232564 6.297071211 0.1040918647 + 21 48 889.0559462 -555.7628778 -555.800269 0.0007789836645 6.45057814 6.021098636 0.09471102034 + 22 48 889.0559462 -556.2253041 -556.196151 0.0006073561042 5.301350042 5.127955094 0.09123176401 + 23 48 889.0559462 -555.5406596 -555.488929 0.001077721414 7.195160551 7.050223459 0.08747135986 + 24 48 889.0559462 -556.0330633 -556.027926 0.0001070272218 6.009103539 5.611881174 0.08935441647 + 25 48 889.0559462 -555.9945281 -555.968399 0.0005443553218 6.212902066 5.979217189 0.081244274 + 26 48 889.0559462 -555.9554151 -556.047132 0.001910769529 6.012019145 5.544452585 0.09545132709 + 27 48 889.0559462 -555.7366233 -555.747848 0.0002338482448 6.764939057 6.47892568 0.1011665243 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06 - 29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06 - 30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05 - 31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07 - 32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06 - 33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06 - 34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05 - 35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05 - 36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06 - 37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06 - 38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05 - 39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05 - 40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05 - 41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05 - 42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05 - 43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05 - 44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05 - 45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05 - 46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05 - 47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05 - 48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05 - 49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05 - 50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05 - 51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06 - 52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05 - 53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05 - 54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05 - 55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05 - 56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06 - 57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05 - 58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05 - 59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07 - 60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05 - 61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05 - 62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05 - 63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05 - 64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06 - 65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05 - 66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05 - 67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06 - 68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05 - 69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06 - 70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06 - 71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05 - 72 2 36.74419477 -23.67922697 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2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06 - 83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05 - 84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05 - 85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05 - 86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06 - 87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05 - 88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05 - 89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05 - 90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06 - 91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05 - 92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05 - 93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05 - 94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05 - 95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05 - 96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07 - 97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05 - 98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05 - 99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05 - 100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06 - 101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06 - 102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05 - 103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05 - 104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06 - 105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05 - 106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05 - 107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05 - 108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05 - 109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06 - 110 2 36.25348342 -23.68799518 -23.687696 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36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05 - 121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05 - 122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07 - 123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06 - 124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05 - 125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05 - 126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06 - 127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05 + 28 2 36.40799882 -23.68590704 -23.689367 0.001729981765 0.0005857469375 0.0006222748589 9.806537327e-06 + 29 2 36.47727251 -23.68481169 -23.689888 0.00253815708 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0.005517005254 6.747207861e-07 0 2.132659501e-07 + 97 2 36.34544239 -23.68680631 -23.688755 0.0009743455055 0.0005885973278 0.0006251143895 1.022234556e-05 + 98 2 36.9736935 -23.67299367 -23.689312 0.008159162687 0.0007819742447 0.0008290597083 1.76069415e-05 + 99 2 36.24487417 -23.68822174 -23.687388 0.0004168686754 0.001036416473 0.001120237475 3.421810783e-05 + 100 2 36.57555586 -23.68319244 -23.690664 0.003735779019 0.0005756998982 0.0006109402589 8.460885317e-06 + 101 2 36.94151938 -23.67402837 -23.68941 0.00769081595 0.0005547944898 0.0005883553348 9.667605875e-06 + 102 2 36.45547212 -23.68530561 -23.690035 0.002364692981 0.0008249402484 0.0008810062429 1.906781709e-05 + 103 2 36.88496132 -23.67563424 -23.690015 0.007190382353 0.000790172518 0.0008450195264 1.940915801e-05 + 104 2 36.76103389 -23.67899294 -23.690752 0.005879529841 0.0005653529749 0.0005996415596 9.061380987e-06 + 105 2 36.45404349 -23.68506744 -23.689825 0.002378779626 0.0008251854421 0.0008800215906 1.852267093e-05 + 106 2 36.74654739 -23.67929575 -23.690562 0.005633127253 0.000801763107 0.0008560011682 1.842443236e-05 + 107 2 36.74084732 -23.67927675 -23.690622 0.005672626415 0.0007986783077 0.0008390017878 1.383930455e-05 + 108 2 36.33025646 -23.68714468 -23.688764 0.0008096596348 0.0008354959994 0.0008910185183 1.950545073e-05 + 109 2 36.44122368 -23.68556667 -23.690011 0.002222166915 0.0005839138329 0.0006194287691 9.095263256e-06 + 110 2 36.25348342 -23.68799518 -23.687696 0.0001495917205 0.001029561919 0.001087589996 2.368346819e-05 + 111 2 36.69693588 -23.68052902 -23.691019 0.005244990763 0.0008045111684 0.0008540035129 1.660792245e-05 + 112 2 36.3425194 -23.68713615 -23.689025 0.0009444242204 6.048393422e-07 0 2.391864739e-07 + 113 2 36.51656499 -23.68385666 -23.689952 0.003047669619 6.637963301e-07 0 2.603475835e-07 + 114 2 36.71447816 -23.68006157 -23.69061 0.005274216197 0.0008035446124 0.0008580011655 1.851139775e-05 + 115 2 36.62519495 -23.68220128 -23.690595 0.004196860391 0.0008113491541 0.0008680069124 1.944419979e-05 + 116 2 36.80154127 -23.67766382 -23.690231 0.006283590712 0.0005612910408 0.0005925892338 9.235122707e-06 + 117 2 36.77742539 -23.67845523 -23.690469 0.006006884644 0.0007980880228 0.0008500294113 1.88002833e-05 + 118 2 36.50183296 -23.68462479 -23.690482 0.002928604258 0.0008206653147 0.0008740102974 1.862862483e-05 + 119 2 36.93568763 -23.67391526 -23.689613 0.007848867984 0.0007836859568 0.0008320192305 1.723468539e-05 + 120 2 36.23289183 -23.68838681 -23.687426 0.0004804048231 0.001032041797 0.00109577735 2.600453853e-05 + 121 2 36.44295904 -23.68519521 -23.689562 0.002183395162 0.0005844757167 0.0006265237426 1.128889659e-05 + 122 2 36.59751671 -23.68271637 -23.6904 0.003841815485 3.610825174e-07 0 1.4665868e-07 + 123 2 36.76766724 -23.67885647 -23.690561 0.005852264977 0.0005645533896 0.0005982273815 8.625051998e-06 + 124 2 37.00025894 -23.67207453 -23.689107 0.008516233835 0.0007781106616 0.0008180073349 1.390580399e-05 + 125 2 36.58722353 -23.68265657 -23.690145 0.00374421628 0.0008159137665 0.0008740766557 2.136045675e-05 + 126 2 36.79405605 -23.67803714 -23.690482 0.006222430293 0.0005630702013 0.0005939983165 8.85354297e-06 + 127 2 36.45320348 -23.68530353 -23.689864 0.002280236365 0.0008267100988 0.0008860124153 2.061923922e-05 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.45131085 -46.437936 0.003343712064 0.0008256457199 0.001265949446 0.0001479290109 - 129 4 74.26852111 -46.45483689 -46.438504 0.004083223321 0.0008748834584 0.001492549497 0.00016699606 - 130 4 74.05957274 -46.44875622 -46.436378 0.00309455541 0.0005424812049 0.000810592376 0.000101580849 - 131 4 74.30647158 -46.45520792 -46.441551 0.003414228955 0.001024641091 0.001283675193 8.610019891e-05 - 132 4 73.40902276 -46.4265266 -46.416957 0.002392400689 0.0008639838485 0.001186145859 9.385947194e-05 - 133 4 74.1804881 -46.45258342 -46.440495 0.003022105394 0.0008837693943 0.001212440514 7.547051692e-05 - 134 4 74.17596744 -46.45191353 -46.437972 0.003485383709 0.001290912736 0.002358226452 0.0002715207183 - 135 4 74.73528136 -46.46363987 -46.44586 0.004444968013 0.001259032114 0.002033949852 0.0002223899696 - 136 4 74.0787509 -46.44925413 -46.435744 0.003377531744 0.0009337469879 0.001690849491 0.0002527014982 - 137 4 74.24609528 -46.45412062 -46.438209 0.003977905975 0.0008183472842 0.001160049999 8.303210772e-05 - 138 4 73.73005434 -46.43863378 -46.42629 0.003085943763 0.0005398665621 0.0005297018029 9.43376107e-06 - 139 4 74.33993289 -46.45634184 -46.443301 0.003260210396 0.001019667937 0.001818421568 0.0002031713802 - 140 4 74.20715045 -46.45310823 -46.439002 0.003526558315 0.001120917957 0.001416973535 8.385488569e-05 - 141 4 73.89686848 -46.44426829 -46.432438 0.002957573131 0.001055104762 0.001010469198 5.761635625e-05 - 142 4 73.27773838 -46.42097353 -46.412654 0.002079881801 0.001288759221 0.001801959766 0.0001651013788 - 143 4 74.40027968 -46.45756841 -46.443231 0.003584352368 0.0008139751101 0.001691590967 0.0002012572463 - 144 4 73.86123747 -46.44349423 -46.431513 0.002995307252 0.001345866464 0.001680544852 8.973223822e-05 - 145 4 73.96908649 -46.4465827 -46.435608 0.002743675188 0.0008335711718 0.0009593039143 3.003883792e-05 - 146 4 74.18717232 -46.45311791 -46.437689 0.003857228555 0.0008866863321 0.001217708504 0.0001038986017 - 147 4 73.76897316 -46.43964365 -46.428447 0.002799162257 0.0009977338733 0.002060081552 0.0002905770408 - 148 4 73.9161373 -46.44497446 -46.432255 0.003179865915 0.0006398887731 0.0006274201144 6.119156508e-05 - 149 4 74.36502962 -46.45637695 -46.442315 0.003515487012 0.001024758301 0.002424436842 0.0003681838005 - 150 4 74.11860796 -46.45104156 -46.436613 0.003607140247 0.000542307836 0.0005321240457 4.066199531e-05 - 151 4 73.86741001 -46.44297516 -46.430825 0.003037539169 0.0009095491758 0.001399987143 0.0001307851069 - 152 4 73.94132612 -46.44533403 -46.43312 0.003053508236 0.0005400988731 0.0007272771136 5.413030856e-05 - 153 4 73.9811119 -46.4471904 -46.434347 0.003210848973 0.000834112345 0.001284451634 0.0001304096064 - 154 4 73.82698041 -46.441812 -46.430573 0.002809749911 0.0008428066761 0.001315746176 0.0001159814784 - 155 4 74.70690467 -46.4633092 -46.445665 0.004411050685 0.001032736606 0.00180789159 0.0002150497821 - 156 4 74.08446722 -46.44922009 -46.435898 0.003330523233 0.0008301152485 0.001869300939 0.0002469789816 - 157 4 74.25274774 -46.45452028 -46.442107 0.003103319562 0.0006221717143 0.0006020930161 2.151287814e-05 - 158 4 74.05043726 -46.44881316 -46.434432 0.003595289873 0.000935394397 0.001092982159 7.589095174e-05 - 159 4 74.16653794 -46.45216047 -46.436308 0.003963116556 0.001165997584 0.001839150891 0.0002017849391 - 160 4 73.62293094 -46.43471139 -46.423938 0.00269334756 0.0009282950983 0.001463463016 0.000180643305 - 161 4 73.74948122 -46.43915588 -46.428115 0.00276021901 0.0006455156692 0.0008584497656 7.55521751e-05 - 162 4 73.70731572 -46.4377108 -46.4269 0.00270269938 0.001146432653 0.001845719914 0.0002177014499 - 163 4 73.59054722 -46.43424498 -46.421142 0.003275744005 0.001070285109 0.001309150106 6.310128542e-05 - 164 4 73.85798892 -46.44313986 -46.432233 0.002726715584 0.0007704427761 0.0007253109678 2.47763448e-05 - 165 4 73.86179419 -46.44300648 -46.429408 0.003399621185 0.0008334574138 0.001068327665 6.682328259e-05 - 166 4 74.58468636 -46.46113881 -46.445145 0.003998453263 0.0009654561972 0.001776038288 0.0002133574022 - 167 4 74.02247797 -46.44776714 -46.435868 0.002974783975 0.001172308374 0.002376074704 0.0003537233153 - 168 4 74.20501804 -46.45335725 -46.439663 0.003423563321 0.0005357336262 0.001119403413 0.0001057860993 - 169 4 73.72492498 -46.43827692 -46.428287 0.002497480771 0.001199172385 0.001277000392 3.442241856e-05 - 170 4 73.62492908 -46.43462391 -46.424584 0.002509977081 0.0006543042661 0.0008032957114 4.113075704e-05 - 171 4 73.28647 -46.42133993 -46.413045 0.002073733489 0.001025290729 0.001248322074 5.004200944e-05 - 172 4 74.01119894 -46.44792434 -46.436994 0.002732585037 0.0009408904164 0.001331939188 0.0001513955488 - 173 4 74.45838911 -46.45890245 -46.443604 0.003824612748 0.0008652238227 0.001177046303 0.0001036876526 - 174 4 74.29439096 -46.45481655 -46.439718 0.003774638482 7.937740399e-07 0 2.16900802e-07 - 175 4 74.12581885 -46.45104079 -46.435527 0.003878446585 0.001033999496 0.0009338393866 5.850822543e-05 - 176 4 73.97170625 -46.44716581 -46.434787 0.003094702303 0.00105143136 0.00117329195 5.017476805e-05 - 177 4 74.0799757 -46.44974299 -46.434929 0.003703496372 0.001176626744 0.001349491756 5.454634809e-05 - 178 4 73.74433679 -46.43886251 -46.426499 0.003090876469 0.001072266937 0.001248937949 5.553435395e-05 - 179 4 74.14770713 -46.45110145 -46.437025 0.003519112167 0.0007601930077 0.000938418883 6.871857612e-05 - 180 4 73.80957625 -46.44091488 -46.428937 0.002994471113 0.001060607494 0.001286352984 7.276223993e-05 - 181 4 74.32407369 -46.45577946 -46.442516 0.003315865034 0.0006130126817 0.00094855469 0.0001237589649 - 182 4 73.84764949 -46.44267435 -46.428736 0.003484587227 0.000911405196 0.001424321593 0.0001319990894 - 183 4 73.97111028 -46.44621408 -46.433359 0.003213770377 0.00105498357 0.001276381604 6.679362612e-05 - 184 4 74.25298337 -46.45429983 -46.438799 0.003875208164 0.0007658805245 0.0008186940821 3.523360152e-05 - 185 4 74.36513571 -46.45635746 -46.441993 0.003591114471 0.0008209062573 0.001887735151 0.0002392272527 - 186 4 74.14572274 -46.45131062 -46.439033 0.003069404535 0.0007583547558 0.000821568013 4.304381652e-05 - 187 4 74.11964094 -46.45043541 -46.436967 0.003367102439 0.0009904275431 0.001482323514 0.0001528507361 - 188 4 73.76706483 -46.43970043 -46.427245 0.003113857402 0.001008693124 0.001293885621 8.257977307e-05 - 189 4 74.21830016 -46.45309069 -46.438046 0.003761173369 0.001163548634 0.001627288542 0.0001286952372 - 190 4 73.51075683 -46.43047579 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74.17615527 -46.45177345 -46.43773 0.003510862689 0.0007631781991 0.000926180328 6.446679043e-05 + 224 4 73.43860935 -46.4277585 -46.416525 0.002808375906 0.0006623119965 0.0007573664899 4.251239635e-05 + 225 4 74.31356506 -46.45553467 -46.440293 0.003810416894 0.0008201864367 0.0007725386722 1.244767351e-05 + 226 4 74.25452523 -46.45450406 -46.43839 0.004028515986 0.000624431309 0.0005612022808 1.898088401e-05 + 227 4 74.27331932 -46.45546024 -46.438916 0.004136060657 0.0008098609869 0.001650878554 0.0001889274693 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408 - 229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951 - 230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785 - 231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447 - 232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444 - 233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005 - 234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104 - 235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564 - 236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786 - 237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171 - 238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804 - 239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996 - 240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388 - 241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374 - 242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049 - 243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099 - 244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036 - 245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465 - 246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605 - 247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608 - 248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415 - 249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737 + 228 24 828.0362386 -278.8410589 -279.068761 0.009487586046 2.726148177 1.756353161 0.06344241374 + 229 24 828.0362386 -280.0438878 -279.784296 0.01081632552 1.025836691 0.9057668891 0.03431923408 + 230 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.3820870056 0.001565946359 0.02063932212 + 231 24 828.0362386 -279.7578636 -279.584238 0.007234400289 1.646483877 1.035572248 0.06317254006 + 232 24 828.0362386 -280.0438905 -279.784283 0.01081698125 1.025825697 0.9056396189 0.03433377902 + 233 24 828.0362386 -279.2779929 -279.302158 0.001006879708 2.597392642 1.771965137 0.07498219236 + 234 24 828.0362386 -279.7119341 -279.55564 0.006512252548 2.085996302 1.405626506 0.06414553539 + 235 24 828.0362386 -279.1342144 -279.246939 0.004696857796 1.7145726 0.4813964151 0.09091186796 + 236 24 828.0362386 -279.2779974 -279.302157 0.001006650079 2.59739139 1.771953347 0.07498197018 + 237 24 828.0362386 -279.1342234 -279.246935 0.004696316576 1.714140427 0.4809484798 0.09087969403 + 238 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172699 0.01060549839 0.0205724723 + 239 24 828.0362386 -279.7581378 -279.584237 0.007245866604 1.645952103 1.035836121 0.06318595533 + 240 24 828.0362386 -278.9562357 -279.124427 0.007007972259 2.699607205 1.809545887 0.07438804482 + 241 24 828.0362386 -279.4052861 -279.379366 0.00108000439 1.874556392 0.8982692706 0.08646596743 + 242 24 828.0362386 -279.4051598 -279.37937 0.001074574944 1.874858028 0.898081355 0.08649971418 + 243 24 828.0362386 -278.9562334 -279.124427 0.007008065732 2.699608673 1.809523374 0.07438947193 + 244 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.382087008 0.001570374478 0.02063718463 + 245 24 828.0362386 -280.0482205 -279.79264 0.01064918897 0.9069086057 0.8392614852 0.03243659951 + 246 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172675 0.01060243293 0.02057250032 + 247 24 828.0362386 -279.0366628 -279.206496 0.007076382361 1.638514407 0.005326518563 0.08048168704 + 248 24 828.0362386 -279.7119391 -279.55564 0.006512460902 2.085987992 1.4056319 0.06414586851 + 249 24 828.0362386 -280.0482407 -279.79264 0.01065002958 0.9067922986 0.8392625708 0.03242814224 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514 - 251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025 - 252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288 - 253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186 - 254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098 - 255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511 - 256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504 - 257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949 - 258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989 - 259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364 - 260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366 - 261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223 - 262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903 - 263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476 - 264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707 - 265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809 - 266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849 - 267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526 - 268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972 - 269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351 - 270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401 - 271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139 + 250 30 1075.650827 -344.9605863 -345.175835 0.007174958242 2.758670703 1.057395322 0.1516335449 + 251 30 1075.650827 -346.7372372 -346.361714 0.01251744041 1.674795336 1.220284939 0.09596889278 + 252 30 1075.650827 -346.1686186 -345.795524 0.0124364868 2.551456187 2.112860875 0.1075528655 + 253 30 1075.650827 -344.7305027 -345.164602 0.01446997708 3.364761651 1.765832199 0.1653996104 + 254 30 1075.650827 -346.8954513 -346.593523 0.01006427628 1.339499001 0.01148867129 0.08728299447 + 255 30 1075.650827 -346.7069529 -346.396186 0.01035889705 1.846653887 0.9954683928 0.09979294451 + 256 30 1075.650827 -344.9126927 -345.319406 0.01355711006 3.783666815 1.772040852 0.1835364962 + 257 30 1075.650827 -345.4584504 -345.594794 0.004544785139 3.694055398 1.516014157 0.1747792869 + 258 30 1075.650827 -346.1486771 -345.98566 0.005433903845 2.934925394 1.406252265 0.1397537934 + 259 30 1075.650827 -345.5181007 -345.383994 0.00447022439 2.558293398 0.963574308 0.1353120293 + 260 30 1075.650827 -346.8950741 -346.582564 0.01041700207 1.340303074 0.0126740587 0.08735503715 + 261 30 1075.650827 -345.1232455 -345.452139 0.01096311715 4.843836394 2.787719406 0.158731815 + 262 30 1075.650827 -346.8954617 -346.593523 0.01006462208 1.339471584 0.01148834 0.08728175252 + 263 30 1075.650827 -345.3878123 -345.281949 0.003528777779 3.04388336 1.873142686 0.1266226401 + 264 30 1075.650827 -346.0211337 -345.928661 0.003082422836 3.704012447 2.100874472 0.1385926656 + 265 30 1075.650827 -344.4666474 -345.111657 0.0215003205 5.060940978 3.358068319 0.1556709723 + 266 30 1075.650827 -346.731384 -346.367123 0.01214203185 1.743704774 1.335797131 0.0964003512 + 267 30 1075.650827 -346.8950084 -346.582565 0.0104147809 1.34025766 0.01254743735 0.08735400875 + 268 30 1075.650827 -344.3283906 -344.91356 0.01950564575 4.516603649 3.441834403 0.1385132929 + 269 30 1075.650827 -346.2085633 -345.836703 0.01239534254 2.265804409 1.608769148 0.108126121 + 270 30 1075.650827 -344.700705 -344.984307 0.009453398382 3.625655349 2.542628782 0.1276641348 + 271 30 1075.650827 -346.7005545 -346.393931 0.01022078221 2.065166442 1.211680725 0.1018842071 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452 - 273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714 - 274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838 + 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840495195 33.67286942 31.39853886 0.5196524511 + 273 100 2002.996789 -1100.916702 -1099.673012 0.01243689799 34.89745034 32.03167218 0.569788481 + 274 100 2002.996789 -1125.248108 -1121.31506 0.03933048075 23.1042808 20.81076453 0.4236223924 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504 - 276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837 - 277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334 - 278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175 - 279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515 - 280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041 - 281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548 + 275 24 828.0362197 -280.1388649 -279.911828 0.009459870394 0.3833165637 0.002753093533 0.0209958793 + 276 48 1756.536679 -551.9765065 -555.359452 0.07047803038 5.695770431 0.003020630398 0.1710474815 + 277 40 1394.433693 -457.8965908 -459.216162 0.03298927919 6.47605009 5.0461364 0.1141155284 + 278 40 1394.433693 -459.4317427 -461.144076 0.04280833158 2.948762022 0.005582740008 0.1122771088 + 279 24 828.0362197 -279.9357878 -279.635146 0.01252674323 2.282528363 1.288799837 0.0489285834 + 280 30 1075.65076 -346.8954518 -346.592525 0.01009756105 1.339498529 0.008446203407 0.08713647389 + 281 30 1075.65076 -345.7511061 -345.744506 0.0002200037964 4.894457614 3.124961367 0.1246204459 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15 - 283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14 - 284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15 - 285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15 - 286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14 - 287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15 - 288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15 - 289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14 - 290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15 - 291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15 - 292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15 - 293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15 - 294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14 - 295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15 - 296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15 - 297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14 - 298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15 - 299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15 - 300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14 - 301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15 - 302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14 - 303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15 - 304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15 - 305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14 - 306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16 - 307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15 - 308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14 - 309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15 - 310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16 - 311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14 + 282 8 300.763 -66.50302875 -66.990732 0.06096290674 1.941277332e-14 0 3.37325783e-15 + 283 8 97.336 -72.75000964 -72.957807 0.0259746695 1.351006698e-13 0 2.177344384e-14 + 284 8 140.608 -94.15533163 -94.145745 0.001198328985 4.044529328e-14 0 6.693247629e-15 + 285 8 148.877 -94.40707977 -94.554682 0.01845027858 6.513916874e-14 0 1.052717644e-14 + 286 8 103.823 -79.45083178 -79.438363 0.001558598047 1.722214314e-13 0 2.77785865e-14 + 287 8 287.496 -69.43914664 -69.627817 0.02358379473 1.869801108e-14 0 2.486725909e-15 + 288 8 226.981 -83.07759076 -82.604907 0.05908546939 1.580586786e-14 0 2.506150792e-15 + 289 8 64 14.38834339 14.89048 0.06276707625 3.142551462e-13 0 4.611672661e-14 + 290 8 157.464 -94.121065 -94.367599 0.03081674996 4.627906691e-14 0 7.060581015e-15 + 291 8 195.112 -89.39236133 -89.248227 0.01801679107 2.992297744e-14 0 4.401789389e-15 + 292 8 205.379 -87.50415023 -87.211997 0.03651915426 2.29993221e-14 0 3.752044138e-15 + 293 8 166.375 -93.42125038 -93.66897 0.03096495278 2.907694533e-14 0 4.724788551e-15 + 294 8 68.921 -8.019333034 -7.989166 0.003770879216 3.356694228e-13 0 6.09434176e-14 + 295 8 216 -85.39060668 -84.982834 0.0509715856 9.263122354e-15 0 1.424782104e-15 + 296 8 175.616 -92.37850178 -92.536373 0.01973390211 3.567976799e-14 0 6.038472675e-15 + 297 8 74.088 -26.52314912 -26.77612 0.03162135966 2.830510779e-13 0 4.116147259e-14 + 298 8 250.047 -77.95455874 -77.544107 0.05130646772 1.722828231e-14 0 2.531351199e-15 + 299 8 238.328 -80.59031991 -80.114217 0.05951286389 1.790178605e-14 0 2.961270842e-15 + 300 8 79.507 -41.81723354 -42.143041 0.04072593188 2.017987815e-13 0 3.254206583e-14 + 301 8 185.193 -91.02736742 -91.040671 0.001662947812 2.413722535e-14 0 4.098218376e-15 + 302 8 110.592 -84.77992099 -84.499231 0.035086249 6.257383276e-14 0 9.730565054e-15 + 303 8 328.509 -60.69292469 -61.825173 0.1415310384 2.336487667e-14 0 4.192320181e-15 + 304 8 125 -91.53133052 -91.156873 0.04680718995 4.580314378e-14 0 7.417918736e-15 + 305 8 85.184 -54.31160005 -54.658744 0.04339299436 2.081820808e-13 0 3.494754179e-14 + 306 8 274.625 -72.34854762 -72.277255 0.008911577286 3.722472678e-15 0 6.21411631e-16 + 307 8 262.144 -75.19753913 -74.923334 0.03427564069 1.368884593e-14 0 2.258168709e-15 + 308 8 91.125 -64.47776048 -64.798066 0.04003818964 1.208370656e-13 0 1.995060684e-14 + 309 8 132.651 -93.2347704 -93.048342 0.02330355033 5.798970328e-14 0 9.670321353e-15 + 310 8 314.432 -63.5755377 -64.38702 0.1014352879 7.556804155e-15 0 1.29652209e-15 + 311 8 117.649 -88.79067694 -88.352871 0.05472574302 7.470145864e-14 0 1.29226998e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16 - 313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13 - 314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21 - 315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14 - 316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15 - 317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15 - 318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14 - 319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13 - 320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15 - 321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16 - 322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14 - 323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15 - 324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15 - 325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16 - 326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14 - 327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15 - 328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14 - 329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16 - 330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16 - 331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15 - 332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15 + 312 2 74.088 -16.41904746 -16.763625 0.172288768 8.881784197e-16 0 2.960594732e-16 + 313 2 13.824 16.2292442 16.314145 0.04245040205 6.132313711e-13 0 2.290852693e-13 + 314 2 27 -21.2109771 -21.209071 0.0009530502432 1.123466673e-14 0 3.552712694e-15 + 315 2 21.952 -15.82599793 -15.780524 0.02273696393 2.538428743e-13 0 1.020665034e-13 + 316 2 24.389 -19.01309058 -19.002205 0.005442789013 7.306210466e-15 0 2.50031477e-15 + 317 2 29.791 -22.67048776 -22.620568 0.02495988117 2.031435111e-14 0 8.215650382e-15 + 318 2 15.625 4.095802366 4.096885 0.0005413171271 6.359497134e-14 0 2.069640755e-14 + 319 2 10.648 56.21520101 56.26276 0.0237794968 6.137452342e-13 0 2.262703913e-13 + 320 2 46.656 -22.54194179 -22.585113 0.02158560454 1.006819876e-14 0 3.996802889e-15 + 321 2 50.653 -21.73865048 -21.795501 0.0284252602 1.776356839e-15 0 5.921189465e-16 + 322 2 12.167 33.26085588 33.110078 0.0753889407 1.720476052e-13 0 4.707345624e-14 + 323 2 54.872 -20.80030783 -20.885998 0.04284508708 1.538370149e-15 0 5.921189465e-16 + 324 2 39.304 -23.54386901 -23.601336 0.02873349282 4.528839094e-15 0 1.480297366e-15 + 325 2 42.875 -23.16144784 -23.207313 0.02293258231 2.082963029e-15 0 7.401486831e-16 + 326 2 59.319 -19.76694674 -19.898089 0.06557112796 4.389974022e-14 0 1.776356839e-14 + 327 2 32.768 -23.46365391 -23.405474 0.0290899572 1.331156944e-14 0 5.403085387e-15 + 328 2 17.576 -4.6700202 -4.781324 0.05565189983 4.987657631e-14 0 1.465494393e-14 + 329 2 64 -18.67254286 -18.864936 0.09619657243 8.881784197e-16 0 2.960594732e-16 + 330 2 68.921 -17.54726713 -17.813086 0.1329094363 1.371024298e-15 0 4.440892099e-16 + 331 2 19.683 -11.12327165 -11.197201 0.03696467615 4.343228798e-14 0 1.539509261e-14 + 332 2 35.937 -23.68985458 -23.696705 0.003425208911 8.588276581e-15 0 2.812564996e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14 - 334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17 - 335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15 - 336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15 - 337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14 - 338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16 - 339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18 - 340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14 - 341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19 - 342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14 - 343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18 - 344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15 - 345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15 - 346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17 - 347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17 - 348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14 - 349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19 - 350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16 - 351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15 - 352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14 - 353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14 - 354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17 - 355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16 - 356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15 - 357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16 - 358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14 - 359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14 - 360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15 - 361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15 - 362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18 - 363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15 + 333 4 39.304 -19.04121551 -19.075994 0.008694621404 9.324046941e-14 0 2.550216982e-14 + 334 4 140.608 -35.2532829 -34.873619 0.09491597439 7.957989483e-17 0 1.134599845e-17 + 335 4 97.336 -43.90903851 -43.950003 0.01024112333 9.677895068e-15 0 2.24135791e-15 + 336 4 54.872 -41.05446227 -40.991909 0.01563831765 1.98280496e-14 0 4.875440329e-15 + 337 4 59.319 -43.40999789 -43.453929 0.01098277702 9.570074295e-14 0 2.719164593e-14 + 338 4 103.823 -42.63532355 -42.686077 0.01268836179 2.539930576e-15 0 4.806204543e-16 + 339 4 148.877 -33.58964546 -33.224653 0.09124811554 2.796923066e-17 0 3.296205444e-18 + 340 4 42.875 -26.8499756 -26.862709 0.003183350784 4.824942051e-14 0 1.148213469e-14 + 341 4 195.112 -25.5782856 -25.519883 0.01460065124 2.683808864e-16 0 5.477307421e-17 + 342 4 32.768 3.274215348 3.463071 0.04721391298 1.751484723e-13 0 4.608697683e-14 + 343 4 157.464 -31.91218763 -31.59595 0.07905940659 3.590442267e-17 0 4.231376791e-18 + 344 4 64 -45.05473725 -45.100466 0.01143218825 7.235555613e-15 0 1.620123306e-15 + 345 4 68.921 -46.04331302 -46.052258 0.002236244179 5.893206675e-15 0 1.299708229e-15 + 346 4 166.375 -30.2468098 -30.001189 0.06140519937 2.820758891e-16 0 5.580616674e-17 + 347 4 216 -22.95485577 -22.8504 0.02611394167 1.164554524e-16 0 2.312964635e-17 + 348 4 35.937 -9.215415964 -9.164691 0.01268124103 4.893101434e-14 0 1.156092005e-14 + 349 4 205.379 -24.20645978 -24.150343 0.01402919404 2.781506505e-18 0 3.278036852e-19 + 350 4 74.088 -46.44951294 -46.426795 0.005679484598 2.411816735e-15 0 4.763070257e-16 + 351 4 175.616 -28.61960857 -28.451145 0.04211589328 1.078338842e-14 0 3.09506759e-15 + 352 4 27 40.45415396 40.341566 0.02814698887 1.556900619e-13 0 3.789568123e-14 + 353 4 29.791 19.42166568 19.617912 0.04906157941 1.398773649e-13 0 3.335786504e-14 + 354 4 185.193 -27.05578105 -26.954384 0.02534926276 2.758936733e-16 0 5.630535877e-17 + 355 4 79.507 -46.36425384 -46.323696 0.01013945879 2.152124725e-15 0 4.437884935e-16 + 356 4 85.184 -45.86352273 -45.828947 0.008643933117 3.448840532e-14 0 9.539924949e-15 + 357 4 125 -38.44027502 -38.16029 0.06999625463 1.884407826e-15 0 4.44194105e-16 + 358 4 46.656 -32.97168631 -32.919741 0.01298632653 1.142146022e-13 0 2.894877625e-14 + 359 4 110.592 -41.29864314 -41.272675 0.006492033936 3.342024128e-14 0 9.358862094e-15 + 360 4 117.649 -39.91686354 -39.753322 0.04088538603 7.303704341e-15 0 1.704201263e-15 + 361 4 50.653 -37.65718147 -37.547435 0.02743661628 2.105764443e-14 0 5.292352205e-15 + 362 4 132.651 -36.87810682 -36.52595 0.08803920465 3.379802923e-17 0 3.983135944e-18 + 363 4 91.125 -45.01844387 -45.016087 0.0005892174087 1.081458604e-14 0 2.513809578e-15 diff --git a/examples/PACKAGES/pod/Ta/in.pod.compute b/examples/PACKAGES/pod/Ta/in.pod.compute index 5f3dddb582..609c794e7f 100644 --- a/examples/PACKAGES/pod/Ta/in.pod.compute +++ b/examples/PACKAGES/pod/Ta/in.pod.compute @@ -37,10 +37,10 @@ compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta # set up compute snap generating global array -compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta #fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta #fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector #dump mydump_ld all custom 1000 dump_ld id c_ld[*] diff --git a/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 new file mode 100644 index 0000000000..6dd2ab946c --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.012618 0.024806 0.125879 0.247229 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 new file mode 100644 index 0000000000..f120ddd5e5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/global, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/local, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.344594831165384 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.23e-06 on 1 procs for 0 steps with 16 atoms + +243.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.23e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..d9383ec22a 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -644,7 +644,7 @@ void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, template void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) + int l_inversedegree, int l_nbesselpars, int Nij) { Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { double xij1 = l_rij(0+3*n); @@ -1111,7 +1111,7 @@ void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po template void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; @@ -1332,7 +1332,7 @@ void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, template void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij) { int totalIterations = l_nrbf3 * Nij; Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { @@ -1419,7 +1419,7 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, begin = std::chrono::high_resolution_clock::now(); radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, - besseldegree, inversedegree, nbesselpars, ns, Nij); + besseldegree, inversedegree, nbesselpars, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; @@ -1687,7 +1687,7 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, - idxi, tj, nelements, nrbf3, nabf3, K3, Nij); + idxi, tj, nelements, nrbf3, K3, Nij); // begin = std::chrono::high_resolution_clock::now(); // if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, @@ -1698,7 +1698,7 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ // // begin = std::chrono::high_resolution_clock::now(); // if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); // Kokkos::fence(); // end = std::chrono::high_resolution_clock::now(); // comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..8fc8e219eb 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -168,7 +168,7 @@ class PairPODKokkos : public PairPOD { void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + int l_inversedegree, int l_nbesselpars, int Nij); void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); @@ -202,7 +202,7 @@ class PairPODKokkos : public PairPOD { int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, - t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, @@ -213,7 +213,7 @@ class PairPODKokkos : public PairPOD { void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij); void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 566811cc31..5a0d83e426 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -155,7 +155,7 @@ void ComputePODAtom::compute_peratom() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index fceca7a0ff..a3dd95ccbd 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -153,7 +153,7 @@ void ComputePODGlobal::compute_array() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h index f6753811bb..9b0da8e5dc 100644 --- a/src/ML-POD/compute_pod_global.h +++ b/src/ML-POD/compute_pod_global.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pod/gdd,ComputePODGlobal); +ComputeStyle(pod/global,ComputePODGlobal); // clang-format on #else diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index ab9a02238b..33a9936a76 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -154,7 +154,7 @@ void ComputePODLocal::compute_array() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h index 93a7215c73..7fad8f1151 100644 --- a/src/ML-POD/compute_pod_local.h +++ b/src/ML-POD/compute_pod_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pod/ldd,ComputePODLocal); +ComputeStyle(pod/local,ComputePODLocal); // clang-format on #else diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 37b28f5e4d..d4c508794a 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -155,7 +155,7 @@ void ComputePODDAtom::compute_peratom() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index f6d771eb83..2eaa4a1206 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -852,7 +852,7 @@ int EAPOD::read_centroids(std::string centroids_file) void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, - int *ti, int *tj, int Nj) + int *tj, int Nj) { for (int i=0; i 1) { // multi-environment descriptors // calculate multi-environment descriptors and their derivatives with respect to atom coordinates @@ -1491,7 +1491,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); // many-body descriptors - peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj); for (int m=0; mdestroy(envdata.we); memory->destroy(envdata.wf); } - + if (compute_descriptors==0) { // compute POD coefficients using least-squares method @@ -127,7 +127,7 @@ void FitPOD::command(int narg, char **arg) // calculate energy and force for the training data set if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) - energyforce_calculation(traindata, desc.c); + energyforce_calculation(traindata); if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) { @@ -140,7 +140,7 @@ void FitPOD::command(int narg, char **arg) // calculate energy and force for the test data set if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) - energyforce_calculation(testdata, desc.c); + energyforce_calculation(testdata); // deallocate testing data @@ -380,7 +380,7 @@ void FitPOD::get_exyz_files(std::vector& files, std::vector 0) && (Nij>1)) { angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); - radialangularsum2(Ni, Nij); + radialangularsum2(Ni); threebodydesc(d3, Ni); if ((nl33>0) && (Nij>3)) { @@ -1843,10 +1843,10 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N if ((nl3 > 0) && (Nij>1)) { angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); - radialangularsum2(Ni, Nij); + radialangularsum2(Ni); threebodydesc(d3, Ni); - threebodydescderiv(dd3, Ni, Nij); + threebodydescderiv(dd3, Nij); if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); @@ -1856,7 +1856,7 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N if ((nl4 > 0) && (Nij>2)) { if (K4 < K3) { fourbodydesc(d4, Ni); - fourbodydescderiv(dd4, Ni, Nij); + fourbodydescderiv(dd4, Nij); } if ((nl34>0) && (Nij>4)) { @@ -2026,13 +2026,13 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) // double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 // double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 - if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij); + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Nij); double *d3 = &bd[Ni*nl2]; // nl3 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 + //double *cb2 = &cb[0]; // nl2 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 00a0f32564..c41de91e9e 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -38,9 +38,9 @@ public: void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, double rcutsq, int i); - void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1); void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, - double rcutsq, int i1, int i2); + double rcutsq, int i1); void tallyenergy(double *ei, int istart, int Ni); void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); void tallyforce(double **force, double *fij, int *ai, int *aj, int N); @@ -53,15 +53,15 @@ public: void orthogonalradialbasis(int Nij); void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); void radialangularsum(int Ni, int Nij); - void radialangularsum2(int Ni, int Nij); + void radialangularsum2(int Ni); void twobodydesc(double *d2, int Ni, int Nij); - void twobodydescderiv(double *dd2, int Ni, int Nij); + void twobodydescderiv(double *dd2, int Nij); void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); void threebodydesc(double *d3, int Ni); - void threebodydescderiv(double *dd3, int Ni, int Nij); + void threebodydescderiv(double *dd3, int Nij); void extractsumU(int Ni); void fourbodydesc(double *d4, int Ni); - void fourbodydescderiv(double *dd4, int Ni, int Nij); + void fourbodydescderiv(double *dd4, int Nij); void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); From 6b659a6e56804a91e38e55545d413c425967036e Mon Sep 17 00:00:00 2001 From: exapde Date: Mon, 24 Jun 2024 22:48:34 -0400 Subject: [PATCH 34/38] Remove commented out code and turn off timing --- src/KOKKOS/pair_pod_kokkos.cpp | 13 ++----------- 1 file changed, 2 insertions(+), 11 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index b511709388..95f59c7cdf 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -58,7 +58,7 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) nijmax = 0; atomBlockSize = 2048; nAtomBlocks = 0; - timing = 1; + timing = 0; for (int i=0; i<100; i++) comptime[i] = 0; host_flag = (execution_space == Host); @@ -71,13 +71,11 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() { - if (timing == 1) { + if ((timing == 1) && (comm->me == 0)) { printf("\n begin timing \n"); for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); for (int i=10; i<20; i++) printf("%g ", comptime[i]); -// printf("\n"); -// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); } @@ -194,13 +192,6 @@ struct FindMaxNumNeighs { template void PairPODKokkos::compute(int eflag_in, int vflag_in) { -// if (host_flag) { -// atomKK->sync(Host,X_MASK|TYPE_MASK); -// PairPOD::compute(eflag_in,vflag_in); -// atomKK->modified(Host,F_MASK); -// return; -// } - eflag = eflag_in; vflag = vflag_in; From 1892ee35d449829bea8cb5f138087c1ac689b9cf Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 25 Jun 2024 14:42:57 -0400 Subject: [PATCH 35/38] remove printf or replace it with utils:logmsg --- src/KOKKOS/pair_pod_kokkos.cpp | 13 ------ src/ML-POD/eapod.cpp | 30 ++----------- src/ML-POD/eapod.h | 3 -- src/ML-POD/fitpod_command.cpp | 78 ++-------------------------------- src/ML-POD/fitpod_command.h | 6 +-- src/ML-POD/pair_pod.cpp | 5 --- 6 files changed, 7 insertions(+), 128 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 95f59c7cdf..f7fb4ba9dc 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -71,14 +71,6 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() { - if ((timing == 1) && (comm->me == 0)) { - printf("\n begin timing \n"); - for (int i=0; i<10; i++) printf("%g ", comptime[i]); - printf("\n"); - for (int i=10; i<20; i++) printf("%g ", comptime[i]); - printf("\n end timing \n"); - } - if (copymode) return; memoryKK->destroy_kokkos(k_eatom,eatom); @@ -481,11 +473,6 @@ void PairPODKokkos::divideInterval(int *intervals, int N, int M) template int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) { - if (intervalSize <= 0) { - printf("Interval size must be a positive integer.\n"); - return -1; - } - int M = N / intervalSize; if (N % intervalSize != 0) { M++; // Add an additional interval to cover the remainder diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2eaa4a1206..28eb844888 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1479,7 +1479,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1522,7 +1522,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1579,7 +1579,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -2793,30 +2793,6 @@ int EAPOD::crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, return n; } -void EAPOD::print_matrix(const char* desc, int m, int n, int* a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); - printf( "\n" ); - } -} - -void EAPOD::print_matrix(const char* desc, int m, int n, double* a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); - printf( "\n" ); - } -} - void EAPOD::scalarproduct(double *d, double c, int N) { for (int n=0; nme == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - - //printf("number of configurations = %d\n", (int) data.num_atom.size()); - + int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; @@ -1363,8 +1361,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nElemAtomsCount[elem] = 0; } - MPI_Barrier(MPI_COMM_WORLD); - // loop over each configuration in the data set for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % 100)==0) { @@ -1389,30 +1385,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } } - MPI_Barrier(MPI_COMM_WORLD); - -// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); -// MPI_Barrier(MPI_COMM_WORLD); -// -// for (int elem=0; elem < nelements; elem++) { // loop over each element -// nAtoms = nElemAtoms[elem]; -// nTotalAtoms = nAtoms; -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); -// -// double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; -// DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); -// -// if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); -// } -// -// MPI_Barrier(MPI_COMM_WORLD); -// error->all(FLERR, "stop for debugging"); - int save = 0; for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; @@ -1461,7 +1433,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; - //for (int i = 0; i < desc.nClusters * nComponents; i++) printf("centroids[%d] = %f\n", i, centroids[i]); // Calculate centroids using k-means clustering int max_iter = 100; @@ -1476,15 +1447,8 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - - MPI_Barrier(MPI_COMM_WORLD); } - // if (comm->me == 0) { - // savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - // savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - // } - memory->destroy(basedescmatrix); memory->destroy(pca); memory->destroy(A); @@ -1928,46 +1892,10 @@ void FitPOD::energyforce_calculation(const datastruct &data) utils::logmesg(lmp, "**************** End of Energy/Force Calculation ****************\n"); } -void FitPOD::print_matrix(const char *desc, int m, int n, double **a, int /*lda*/ ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[j][i] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, double *a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, int *a, int lda) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); - printf( "\n" ); - } -} - void FitPOD::podArrayFill(int* output, int start, int length) { - for (int j = 0; j < length; ++j) - output[j] = start + j; + for (int j = 0; j < length; ++j) + output[j] = start + j; } double FitPOD::podArraySum(double *a, int n) diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index 1a61f5259f..af041791ef 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -139,11 +139,7 @@ private: neighborstruct nb; class EAPOD *fastpodptr; - // functions for collecting/collating arrays - - void print_matrix(const char *desc, int m, int n, int *a, int lda); - void print_matrix(const char *desc, int m, int n, double *a, int lda); - void print_matrix(const char *desc, int m, int n, double **a, int lda); + // functions for collecting/collating arrays void podCumsum(int *output, int *input, int length); double podArrayNorm(double *a, int n); double podArrayErrorNorm(double *a, double *b, int n); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 3331302692..1825b536dd 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -700,11 +700,6 @@ void PairPOD::divideInterval(int *intervals, int N, int M) int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) { - if (intervalSize <= 0) { - printf("Interval size must be a positive integer.\n"); - return -1; - } - int M = N / intervalSize; if (N % intervalSize != 0) { M++; // Add an additional interval to cover the remainder From fd2eab99243ce54c90e9eb8a8adce2487180da4b Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 25 Jun 2024 14:53:05 -0400 Subject: [PATCH 36/38] Remove commented out code --- src/KOKKOS/pair_pod_kokkos.cpp | 16 ------- src/ML-POD/eapod.cpp | 28 ------------ src/ML-POD/fitpod_command.cpp | 25 ----------- src/ML-POD/pair_pod.cpp | 79 ---------------------------------- 4 files changed, 148 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 9469138b5e..b0cab5a1df 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -97,8 +97,6 @@ void PairPODKokkos::init_style() if (atom->tag_enable == 0) error->all(FLERR, "Pair style POD requires atom IDs"); if (force->newton_pair == 0) error->all(FLERR, "Pair style POD requires newton pair on"); - // neighbor list request for KOKKOS - neighflag = lmp->kokkos->neighflag; auto request = neighbor->add_request(this, NeighConst::REQ_FULL); @@ -1666,20 +1664,6 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, idxi, tj, nelements, nrbf3, K3, Nij); - -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, -// idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); -// Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; -// -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); -// Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index fdc6bd750c..a1171bbb5a 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -93,28 +93,6 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff if (coeff_file != "") { read_model_coeff_file(coeff_file); } - - // // read pod coefficient file to podstruct - // if (coeff_file != "") { - // ncoeff = read_coeff_file(coeff_file); - // if (ncoeff != nCoeffAll) - // error->all(FLERR,"number of coefficients in the coefficient file is not correct"); - // } - // if (nClusters > 1) { - // // read projection matrix file to podstruct - // if (proj_file != "") { - // nproj = read_projection_matrix(proj_file); - // if (nproj != nComponents*Mdesc*nelements) - // error->all(FLERR,"number of coefficients in the projection file is not correct"); - // } - - // // read centroids file to podstruct - // if (centroids_file != "") { - // ncentroids = read_centroids(centroids_file); - // if (ncentroids != nComponents*nClusters*nelements) - // error->all(FLERR,"number of coefficients in the projection file is not correct"); - // } - // } } // destructor @@ -1353,12 +1331,6 @@ double EAPOD::peratomenergyforce2(double *fij, double *rij, double *temp, } if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); -// print_matrix("cb2", 1, nl2, cb2, 1); -// print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); -// print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); -// print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); -// print_matrix("fij", 3, Nj, fij, 3); -// error->all(FLERR,"stop"); // Initialize forcecoeff to zero double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 2798a7b0ac..e70c5b2cbe 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1556,19 +1556,6 @@ void FitPOD::least_squares_fit(const datastruct &data) desc.A[j + nCoeffAll*i] = 0.5*(a1+a2); } -// // scale A and b -// -// double maxb = 0.0; -// for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); -// -// maxb = 1.0/maxb; -// for (int i = 0; imknewcoeff(desc.c, nCoeffAll); - - // if (comm->me == 0) { // save coefficients into a text file - // std::string filename = data.filenametag + "_coefficients" + ".pod"; - // FILE *fp = fopen(filename.c_str(), "w"); - - // fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); - // for (int count = 0; count < nCoeffAll; count++) { - // fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); - // } - // fclose(fp); - // utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); - // } } double latticevolume(double *lattice) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index cb85f97a72..ee70d39df4 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -661,8 +661,6 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); -// memory->destroy(bdd); -// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); @@ -680,8 +678,6 @@ void PairPOD::grow_pairs(int Nij) memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); -// memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); -// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } @@ -2012,14 +2008,9 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) int nld = nl2 + nl3 + nl4; for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; -// double *d3 = &bd[Ni*nl2]; // nl3 -// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *dd2 = &bdd[0]; // 3*Nj*nl2 double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 -// double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 -// double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 -// double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij); if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij); @@ -2040,24 +2031,6 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); -// for (int n=0; n<3*Nij; n++) fij[n] = 0; -// twobody_forces(fij, cb2, Ni, Nij); -// threebody_forces(fij, cb3, Ni, Nij); -// fourbody_forces(fij, cb4, Ni, Nij); - - -// if ((nl33>0) && (Nij>3)) { -// crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); -// } -// -// if ((nl34>0) && (Nij>4)) { -// crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); -// } -// -// if ((nl44>0) && (Nij>5)) { -// crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); -// } - int N3 = 3*Nij; for (int n=0; n 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); - //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); // Initialize forcecoeff to zero std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); @@ -2123,56 +2094,6 @@ void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) { blockatom_energyforce(ei, fij, Ni, Nij); - - //blockatom_energies(ei, Ni, Nij); - //blockatom_forces(fij, Ni, Nij); - -// // calculate base descriptors and their derivatives with respect to atom coordinates -// blockatombase_descriptors(bd, bdd, Ni, Nij); -// -// if (nClusters > 1) { -// //double *cb = &sumU[0]; -// blockatom_environment_descriptors(ei, cb, bd, Ni); -// -// int N3 = 3*Nij; -// for (int n=0; n Date: Tue, 25 Jun 2024 19:39:48 -0400 Subject: [PATCH 37/38] remove temporary files --- unittest/force-styles/Testing/Temporary/CTestCostData.txt | 1 - unittest/force-styles/Testing/Temporary/LastTest.log | 3 --- .../force-styles/tests/Testing/Temporary/CTestCostData.txt | 1 - unittest/force-styles/tests/Testing/Temporary/LastTest.log | 3 --- unittest/testing/Temporary/CTestCostData.txt | 1 - unittest/testing/Temporary/LastTest.log | 3 --- 6 files changed, 12 deletions(-) delete mode 100644 unittest/force-styles/Testing/Temporary/CTestCostData.txt delete mode 100644 unittest/force-styles/Testing/Temporary/LastTest.log delete mode 100644 unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt delete mode 100644 unittest/force-styles/tests/Testing/Temporary/LastTest.log delete mode 100644 unittest/testing/Temporary/CTestCostData.txt delete mode 100644 unittest/testing/Temporary/LastTest.log diff --git a/unittest/force-styles/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/Testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/force-styles/Testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/force-styles/Testing/Temporary/LastTest.log b/unittest/force-styles/Testing/Temporary/LastTest.log deleted file mode 100644 index 08c5033682..0000000000 --- a/unittest/force-styles/Testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:19 EDT ----------------------------------------------------------- -End testing: May 22 23:19 EDT diff --git a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/force-styles/tests/Testing/Temporary/LastTest.log b/unittest/force-styles/tests/Testing/Temporary/LastTest.log deleted file mode 100644 index 35e7afb821..0000000000 --- a/unittest/force-styles/tests/Testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:26 EDT ----------------------------------------------------------- -End testing: May 22 23:26 EDT diff --git a/unittest/testing/Temporary/CTestCostData.txt b/unittest/testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/testing/Temporary/LastTest.log b/unittest/testing/Temporary/LastTest.log deleted file mode 100644 index da81e82de1..0000000000 --- a/unittest/testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:25 EDT ----------------------------------------------------------- -End testing: May 22 23:25 EDT From 0b0ec155ca791b18ded1ab08430b7c6741430c1b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:40:07 -0400 Subject: [PATCH 38/38] whitespace --- doc/src/pair_dpd_coul_slater_long.rst | 2 +- src/ML-POD/eapod.cpp | 6 +++--- src/ML-POD/fitpod_command.cpp | 2 +- src/ML-POD/fitpod_command.h | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 286fbe3338..82e415b096 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -25,7 +25,7 @@ Examples .. code-block:: LAMMPS pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 - + pair_coeff 1 1 78.0 4.5 # not charged by default pair_coeff 2 2 78.0 4.5 yes diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index a1171bbb5a..7af45c3866 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1447,7 +1447,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1490,7 +1490,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1547,7 +1547,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index e70c5b2cbe..ee9d64bab5 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1291,7 +1291,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - + int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index af041791ef..96e726e0af 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -139,7 +139,7 @@ private: neighborstruct nb; class EAPOD *fastpodptr; - // functions for collecting/collating arrays + // functions for collecting/collating arrays void podCumsum(int *output, int *input, int length); double podArrayNorm(double *a, int n); double podArrayErrorNorm(double *a, double *b, int n);