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lammps/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
2022-09-08 11:24:28 -06:00

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ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
9
ITEM: BOX BOUNDS xy xz yz pp pp pp
0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
ITEM: ATOMS id type x y z fx fy fz
1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901