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Move examples to lammps/examples/PACKAGES/pod and rename source files

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exapde
2022-11-29 20:06:04 -05:00
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examples/PACKAGES/pod/README.md Normal file
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### Compile LAMMPS/POD
Go to `lammps` directory and build with the POD package:
cd path/to/lammps
mkdir build-pod
cd build-pod
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
cmake --build .
### Fit a POD potential for tantalum
Go to `lammps/examples/PACKAGES/pod/Ta` directory and run
lmp -in in.podfit
See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential.
### Examples for other materials
See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples)

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examples/PACKAGES/pod/Ta/README.md Normal file
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### POD example for Ta
We will fit a potential to the `Ta` training data in the `XYZ` directory, which houses `.xyz` files
of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_XYZ/XYZ)
Fit POD with
lmp -in in.fitpod
This creates `coefficients.txt` for the linear model, which we can use to run MD with
lmp -in in.pod

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examples/PACKAGES/pod/Ta/Ta_coeff.pod Normal file
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POD_coefficients: 32
-4.443926077098761418
4.2507783817509592339
-2.3176356302127896214
-3.9221278398684784605
0.83911958461214997129
-0.79841449734252079029
0.26378941721655152497
-21.611634136626200586
-15.666044232814460457
-39.29944326792482201
8.1344792452082685941
-42.618960929128391513
2.8389668623167838568
3.7860858047706988927
5.3302522869881912015
0.068458969304951933221
2.9641410087664388229
0.093199096723738703019
-0.18687412923621199434
-0.24053991546811676061
-0.16710193675730081186
0.53880267211977672659
0.022340165031980874916
-0.0016838394567211768457
0.024818837996861804751
-0.005125945253867680157
0.076934015079245715585
-0.058872357353699972249
-0.055300488883823724351
-0.12649098515466200565
0.11729161170526267166
0.0026962161198949207916

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examples/PACKAGES/pod/Ta/Ta_param.pod Normal file
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# DATE: 2022-11-28 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 0

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examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz Normal file
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64
Lattice="10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.220443 stress="23963.03 -518.08 331.99 -518.08 26158.899999999998 289.93 331.99 289.93 26014.94"
Ta 10.54497 10.54551 10.5956 0.738379 0.48581 0.018519
Ta 2.6058 2.59577 2.66276 0.983004 0.695353 -0.423917
Ta 1.29338 2.62737 0.06659 0.967488 0.116743 -0.589823
Ta 3.97859 2.60074 0.05226 -0.084389 0.137046 -0.423367
Ta 0.06826 1.26322 2.67108 -0.470328 1.296441 -0.423078
Ta 0.03489 4.006 2.58088 -0.263493 -1.182047 0.521328
Ta 2.60404 0.03209 1.27573 0.332524 -0.382338 0.466834
Ta 2.61384 0.03978 4.00017 0.19652 -0.552756 -0.617059
Ta 5.26731 10.53909 0.0525 0.340753 0.932737 -1.082711
Ta 8.00375 2.64902 2.69207 -0.352834 -0.034069 -0.546853
Ta 6.64426 2.6613 10.54 0.209447 -0.170553 0.255905
Ta 9.33824 2.64457 0.03106 -1.248523 0.1324 -0.277314
Ta 5.3522 1.2665 2.5671 -0.296298 1.327488 0.591352
Ta 5.27655 4.04903 2.65011 0.225842 -1.705193 -0.220596
Ta 7.9997 10.54384 1.3323 -0.602859 0.598417 0.360383
Ta 7.97961 10.59814 4.02363 -0.487819 0.018537 -0.681676
Ta 0.07703 5.36114 0.02699 -0.850702 -0.481463 -0.618219
Ta 2.6646 7.93725 2.60955 -0.375888 0.3131 0.609637
Ta 1.40379 7.96668 10.52251 -1.425719 -0.081346 0.714056
Ta 3.99035 7.99423 10.59771 -0.152265 -0.539619 0.318009
Ta 0.04355 6.56889 2.62727 -0.178473 1.482119 0.427439
Ta 0.00703 9.28757 2.68364 0.269104 -1.208309 -0.327712
Ta 2.56957 5.34141 1.33893 0.850349 -0.517951 0.275559
Ta 2.72447 5.25375 4.04037 -0.588363 0.226576 -0.96233
Ta 10.53684 10.5759 5.2221 0.629328 0.101208 1.170955
Ta 2.66913 2.7096 7.94723 0.175608 -0.725726 0.018084
Ta 1.35438 2.68364 5.23358 -0.672848 -0.376194 0.690747
Ta 3.92914 2.57652 5.21831 1.314233 0.49323 0.453261
Ta 0.08152 1.31737 7.90103 -0.403463 -0.248525 0.230807
Ta 0.01596 3.94268 7.99393 -0.081478 0.863863 -0.071733
Ta 2.6785 10.52779 6.63557 -0.387653 0.744336 -0.69563
Ta 2.57563 10.5398 9.20066 0.204661 1.016501 1.272453
Ta 5.28026 5.2908 10.53874 0.210489 -0.369673 0.610136
Ta 8.02116 8.00301 2.56791 -0.618631 -0.801014 1.16881
Ta 6.56126 7.9104 0.04457 1.247918 -0.045758 -0.325354
Ta 9.26485 7.95508 10.58594 0.342738 -0.215167 -0.069832
Ta 5.26103 6.62842 2.63265 0.441032 0.314676 -0.03073
Ta 5.28955 9.23968 2.5673 0.215784 0.14419 0.976532
Ta 8.00221 5.33276 1.34132 -0.277749 -0.258368 -0.418189
Ta 7.91864 5.28423 3.97891 0.132647 0.303744 -0.143621
Ta 5.27037 0.01177 5.31967 0.293403 0.10204 -0.586267
Ta 7.97577 2.58846 7.90284 -0.0766 0.318418 0.741565
Ta 6.67111 2.70945 5.31433 -1.193866 -0.235149 -0.180348
Ta 9.29025 2.58105 5.29066 0.286858 0.294859 0.204099
Ta 5.2532 1.26795 7.91799 0.289819 0.925706 0.429944
Ta 5.32703 4.04747 7.87622 0.177769 -1.251772 0.201923
Ta 7.8991 10.56576 6.68405 0.011121 0.010154 -0.513286
Ta 8.01539 10.54873 9.32177 -0.770371 0.244167 -0.539961
Ta 10.59055 5.23373 5.29112 -0.122463 0.783939 0.309844
Ta 2.7178 8.02017 8.01996 -0.833015 -1.143659 -1.244648
Ta 1.28755 7.95382 5.35947 0.318174 -0.327947 -0.137883
Ta 3.98149 8.00712 5.27935 -0.672169 -0.306686 0.158866
Ta 0.04771 6.7013 8.02541 0.000928 -1.568952 -0.556323
Ta 10.53454 9.27538 7.94586 0.490919 0.513788 -0.187133
Ta 2.60384 5.37826 6.65237 0.107427 -0.010953 -0.135414
Ta 2.65026 5.25782 9.27591 0.0403 0.521312 0.035425
Ta 5.30975 5.33548 5.25863 -0.196083 -0.020488 0.519869
Ta 7.98152 7.93147 7.94727 -0.52423 -0.25306 0.358801
Ta 6.58336 7.99956 5.3353 0.546995 -0.296434 -0.355434
Ta 9.20518 8.00165 5.34211 0.753656 -0.424927 -0.364529
Ta 5.28813 6.67781 8.01704 0.382562 -1.149823 -0.614214
Ta 5.2968 9.20687 7.96818 0.395589 1.452637 -0.053896
Ta 7.90382 5.25794 6.62358 0.295654 0.152651 -0.023568
Ta 8.00072 5.28621 9.26356 -0.210447 -0.178269 0.331507
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.865255 stress="25885.719999999998 -817.02 -36.62 -817.02 23024.370000000003 -107.14 -36.62 -107.14 29257.940000000002"
Ta 0.04908 0.00115 10.57826 -0.437757 -0.090743 0.15803
Ta 2.61654 2.71455 2.72901 0.449605 -0.435267 -0.828991
Ta 1.39595 2.61446 10.52477 -2.072616 -0.051825 0.877711
Ta 3.90381 2.6756 0.06766 2.144694 -0.090086 0.075882
Ta 0.05742 1.31249 2.58872 -0.607352 0.532786 0.378598
Ta 0.05697 4.05163 2.67585 -0.777264 -1.885963 -0.048956
Ta 2.58852 10.55529 1.39238 0.39704 0.642203 -1.068312
Ta 2.6599 0.00552 4.01733 0.064098 0.179003 -0.177005
Ta 5.26427 10.58342 10.56227 -0.033574 0.346172 0.680676
Ta 7.89236 2.6016 2.71779 0.82825 0.497825 -0.656618
Ta 6.6321 2.63976 10.53024 -0.906833 -0.010611 0.365963
Ta 9.21243 2.59505 0.06665 1.376958 0.080901 -0.441221
Ta 5.30011 1.36599 2.71012 -0.451121 -0.806818 -0.284864
Ta 5.34341 4.00547 2.68181 -0.579497 -0.053233 -0.287661
Ta 8.03029 10.56076 1.30843 -0.336212 0.217222 0.347111
Ta 7.92561 0.06228 3.97753 0.289092 -0.611239 0.468926
Ta 0.03512 5.22736 0.04735 -0.453067 0.31946 -0.683277
Ta 2.66581 7.98939 2.66641 -0.662165 -0.149468 -0.087742
Ta 1.29579 7.92632 10.58792 0.533672 -0.070014 0.096584
Ta 3.93283 7.88849 0.0809 -0.020345 0.48243 -0.397113
Ta 10.5959 6.57196 2.63734 -0.21413 1.634343 -0.170283
Ta 10.56437 9.25635 2.72679 0.039077 -0.10791 -0.719333
Ta 2.72037 5.31366 1.24606 -0.29128 0.032642 2.069655
Ta 2.69611 5.37769 3.9661 0.124193 -0.201649 -0.71097
Ta 0.07372 10.52817 5.29093 -0.789865 0.878036 0.020208
Ta 2.61857 2.70351 8.02211 0.56874 -0.164877 -0.950145
Ta 1.31355 2.72095 5.3785 -0.076491 -0.288 -0.243411
Ta 3.89644 2.57087 5.2537 1.240837 0.47266 0.656808
Ta 10.58888 1.30214 7.86943 0.255233 0.272119 0.455833
Ta 0.04887 4.01408 7.90126 -0.289007 -0.346757 0.12366
Ta 2.72928 0.06945 6.66193 -0.685761 -0.244829 -0.502888
Ta 2.58101 0.04872 9.23137 0.339459 -0.233213 1.335765
Ta 5.34108 5.36912 0.05283 -0.013471 -0.867347 -0.774099
Ta 7.88186 7.9551 2.72317 0.734048 0.105961 -1.272735
Ta 6.55598 7.99717 10.53185 1.370203 -0.182535 0.648941
Ta 9.31791 7.96193 0.00269 -1.127055 -0.301221 0.303103
Ta 5.24453 6.70165 2.62389 0.229886 -1.204827 0.172016
Ta 5.32205 9.27675 2.72023 -0.32778 1.003783 -0.614408
Ta 7.86861 5.30945 1.31803 0.764624 -0.183537 -0.038771
Ta 7.92333 5.29865 3.91698 0.625441 0.03111 0.856974
Ta 5.25271 10.51825 5.34383 0.561912 0.756882 -0.236387
Ta 8.0222 2.60801 7.87152 -0.458387 0.66717 1.04408
Ta 6.60212 2.59356 5.37931 0.070225 0.10084 -0.482484
Ta 9.30602 2.68963 5.26783 -0.344876 -0.18676 -0.015312
Ta 5.34458 1.3199 7.96406 -0.207209 0.12974 -0.023385
Ta 5.27345 3.97769 7.88365 0.225407 0.210336 0.49958
Ta 7.90209 0.06243 6.6921 0.296301 -0.597326 -1.321812
Ta 7.9791 10.56722 9.28911 -0.274024 0.193096 0.130562
Ta 0.08155 5.37803 5.24262 -1.153238 -0.394578 0.405264
Ta 2.69772 8.006 7.99419 -0.445287 -0.699603 -0.114074
Ta 1.38725 7.96453 5.37281 -1.117986 -0.159911 -0.252436
Ta 3.9138 7.92522 5.25427 1.483723 -0.15328 0.336593
Ta 10.54558 6.64409 7.90011 0.381189 -0.437364 0.391497
Ta 0.0414 9.23222 7.94529 -0.069632 0.550601 0.135542
Ta 2.6176 5.26509 6.55154 0.497368 0.356473 1.817883
Ta 2.67779 5.27183 9.34564 -0.09738 0.356697 -2.092389
Ta 5.37167 5.22358 5.28383 -1.082933 0.58337 0.189313
Ta 7.97831 7.95033 7.98746 -0.334998 -0.148464 -0.752988
Ta 6.58772 7.97118 5.22845 0.250508 -0.279802 0.963668
Ta 9.29703 7.96398 5.22074 -0.269342 -0.065478 0.796032
Ta 5.35894 6.66603 8.02645 -0.160453 -0.945482 -0.543903
Ta 5.25491 9.2658 7.91135 0.540075 0.33829 0.275545
Ta 7.86723 5.29649 6.61035 0.852005 0.19428 0.109663
Ta 8.01927 5.21862 9.29005 -0.365475 0.483588 -0.393695
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.0221 stress="26594.42 1368.85 19.48 1368.85 26417.43 -1442.27 19.48 -1442.27 23937.75"
Ta 10.59872 10.5966 0.05505 -0.231571 0.031614 -0.560153
Ta 2.72054 2.66769 2.56793 -0.779697 -0.12909 0.784258
Ta 1.2783 2.60895 0.03547 0.744629 0.548126 -0.214124
Ta 3.95508 2.65628 10.5551 -0.165396 0.001128 0.026529
Ta 0.03293 1.39934 2.6967 0.072305 -0.873594 -0.208971
Ta 10.5651 4.05678 2.65596 0.527021 -1.331302 0.031311
Ta 2.60171 10.52714 1.285 0.350354 0.537482 0.600499
Ta 2.68709 10.58122 3.91851 -0.372039 0.361715 0.809071
Ta 5.31795 0.08026 0.03906 -0.106989 -0.635521 -0.720814
Ta 8.02486 2.64122 2.59891 -0.739467 0.359337 0.641206
Ta 6.60369 2.73118 0.06843 0.678906 -0.310297 -0.697991
Ta 9.30745 2.57138 10.58055 -1.01243 0.693756 -0.108245
Ta 5.35248 1.38217 2.58572 -0.13929 -0.071214 0.685498
Ta 5.27678 4.05493 2.58839 0.361124 -1.418968 0.248615
Ta 7.97704 10.56983 1.33943 -0.226745 0.137547 0.385956
Ta 7.9205 10.58925 4.02197 -0.097537 0.228845 -1.559747
Ta 10.58688 5.37691 0.04598 -0.241278 -0.869238 -0.792618
Ta 2.56928 7.98994 2.68334 0.744667 -0.548988 -0.270704
Ta 1.26784 7.95054 0.01116 0.281468 0.07337 -0.236417
Ta 3.9146 8.01616 10.55414 0.995063 -0.220303 0.353326
Ta 10.54844 6.60413 2.59023 0.147364 1.01708 0.40752
Ta 10.5757 9.25815 2.63489 -0.140904 0.492732 0.101556
Ta 2.66105 5.2801 1.30191 -0.364702 0.402682 -0.011419
Ta 2.6432 5.35885 3.92681 -0.227023 -0.472196 0.151009
Ta 10.53608 10.55781 5.26416 1.288203 0.545609 0.251638
Ta 2.60772 2.73015 7.98088 0.261788 -1.092199 -0.8427
Ta 1.24268 2.58441 5.28609 1.180704 0.409883 0.0645
Ta 3.99146 2.5757 5.25407 -0.757243 0.334145 0.121851
Ta 10.51746 1.40756 8.00795 0.326733 -1.91194 -0.281886
Ta 0.00974 3.9413 7.96949 -0.442991 1.619821 -0.172523
Ta 2.7025 10.58938 6.62226 -0.427598 0.249852 0.029935
Ta 2.67552 0.00093 9.32012 -0.030321 0.09604 -1.176661
Ta 5.21931 5.28624 10.52268 0.567659 0.751713 1.05061
Ta 7.92372 7.92335 2.69137 -0.276611 0.573618 -0.487148
Ta 6.67129 7.91947 0.00781 -1.67251 0.193902 0.064344
Ta 9.22152 8.02659 0.00287 0.769306 -0.25307 0.030428
Ta 5.33288 6.56827 2.67559 -0.356132 1.879818 -0.275818
Ta 5.21843 9.3313 2.61368 0.313957 -1.184708 0.134729
Ta 7.93465 5.34206 1.38987 -0.27093 -0.232294 -1.254009
Ta 7.94771 5.35777 3.99603 -0.441572 -0.509412 0.402878
Ta 5.28258 10.54181 5.27443 0.165589 0.546578 -0.181307
Ta 7.87019 2.58685 7.88448 0.864444 0.720171 0.90474
Ta 6.61351 2.69961 5.33299 -0.298459 -0.117041 -0.655843
Ta 9.20963 2.61413 5.29428 0.646321 0.352518 0.003302
Ta 5.381 1.3824 7.94181 -1.162347 -0.755975 0.017657
Ta 5.28467 4.01816 7.99502 0.024319 -0.640279 -0.524219
Ta 8.00243 10.5584 6.55969 -0.64714 0.462493 1.495007
Ta 7.92724 0.03497 9.30326 0.221614 -0.134477 -0.661187
Ta 10.55391 5.32768 5.23195 0.476568 -0.381016 0.980462
Ta 2.64406 7.95567 7.93345 0.001297 0.120229 0.191712
Ta 1.2986 7.9027 5.33624 0.708615 0.289977 -0.158132
Ta 4.04604 7.87659 5.36207 -1.974177 0.710669 -0.438506
Ta 0.04337 6.69689 8.01066 -0.426712 -1.619512 -0.55647
Ta 10.54014 9.26136 7.89857 0.447195 1.282555 0.234867
Ta 2.68344 5.29148 6.55058 -0.713159 0.045261 0.661323
Ta 2.61535 5.26646 9.22004 -0.124682 0.621019 0.504493
Ta 5.22677 5.33996 5.32711 1.047955 -1.01859 -0.083156
Ta 7.93781 8.02504 7.94133 -0.089305 -0.92943 0.174588
Ta 6.58943 7.89688 5.28857 1.109411 0.43459 0.232028
Ta 9.26138 8.02661 5.25779 -0.279333 -0.594174 0.435718
Ta 5.27411 6.62462 8.02195 0.25952 0.675178 -0.659935
Ta 5.30985 9.30627 7.88256 -0.174466 -0.148032 0.732729
Ta 7.99384 5.30652 6.67382 -0.405756 0.105152 -0.448951
Ta 7.89346 5.23521 9.29012 0.232414 0.496659 0.293761
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.279613 stress="23907.050000000003 444.79 -765.15 444.79 24515.940000000002 375.59 -765.15 375.59 27487.829999999998"
Ta 0.00046 10.54735 10.58932 0.114704 0.911029 0.002417
Ta 2.73129 2.71027 2.64805 -1.312269 -0.768934 0.192601
Ta 1.30416 2.70676 0.05081 -0.549542 -0.385376 -0.090451
Ta 3.9224 2.56802 0.05914 1.338111 0.432571 -0.522326
Ta 10.52754 1.32714 2.64946 0.526452 0.497736 0.118023
Ta 10.58917 3.98207 2.62548 0.027974 -0.098405 0.015828
Ta 2.64792 0.02452 1.38081 -0.204416 -0.141407 -1.100083
Ta 2.59488 0.05512 3.95199 0.552837 -0.178236 0.473214
Ta 5.22138 10.52799 0.03746 0.576453 0.970244 -0.579639
Ta 7.88634 2.63138 2.61996 0.902337 0.559648 1.080475
Ta 6.69452 2.7219 0.06773 -2.02583 -0.335157 -0.878841
Ta 9.21373 2.71014 0.05862 1.514389 -0.315085 -0.524943
Ta 5.3281 1.39418 2.60417 -0.26237 -1.230172 0.420769
Ta 5.2637 3.95414 2.69271 0.464892 1.262082 -0.270578
Ta 7.90795 0.06254 1.39383 0.167236 -0.202524 -1.058609
Ta 7.94511 10.51799 3.98105 0.185425 0.426977 0.087026
Ta 10.57577 5.37732 10.54307 0.605017 -0.422613 0.786988
Ta 2.70528 7.92008 2.71672 -0.16284 0.53844 -0.654288
Ta 1.40108 7.96156 10.56262 -1.21314 -0.180661 0.475699
Ta 3.94259 7.88815 10.51865 0.693466 0.102031 0.668128
Ta 0.05295 6.61799 2.66959 -0.152823 0.384734 -0.111952
Ta 0.0041 9.32626 2.60831 0.291126 -0.868362 0.393931
Ta 2.66819 5.248 1.34131 -0.179205 0.374746 -1.338983
Ta 2.57134 5.28818 3.89302 0.254849 0.332843 1.641299
Ta 0.08271 0.0036 5.29844 -1.048937 -0.101097 -0.319135
Ta 2.56753 2.70781 8.0214 1.017266 -0.740171 -0.566662
Ta 1.30891 2.64281 5.34837 0.403908 0.226225 -0.301649
Ta 3.96187 2.73119 5.27973 0.36121 -0.332647 0.382172
Ta 1e-05 1.31854 7.9193 -0.134684 -0.420557 0.336931
Ta 10.58062 3.94546 7.96883 0.091943 0.393742 -0.089206
Ta 2.60743 10.5971 6.59487 0.481207 0.365851 0.394927
Ta 2.59982 0.05852 9.25312 0.155387 -0.327875 0.594672
Ta 5.343 5.33735 10.58109 -0.354201 -0.481611 0.070778
Ta 8.0183 7.97031 2.57959 -0.638975 -0.537484 0.627877
Ta 6.56415 8.01596 10.54595 1.046228 -0.215805 0.200416
Ta 9.3142 8.00708 0.07335 -0.389686 -0.132571 -0.908238
Ta 5.28371 6.62455 2.60926 0.349202 0.295946 0.196375
Ta 5.365 9.35513 2.65232 -0.276908 -1.072093 0.33487
Ta 7.99421 5.27285 1.26512 -0.338816 0.417402 0.989409
Ta 7.93677 5.32858 3.96514 -0.064889 -0.126317 0.026895
Ta 5.29831 0.06384 5.34991 -0.237157 -0.294846 -0.502816
Ta 7.98101 2.63404 7.9256 -0.201557 -0.256297 0.618786
Ta 6.68687 2.58375 5.27465 -0.880538 0.491034 0.225753
Ta 9.31724 2.59345 5.36746 -0.514197 0.139552 -0.594594
Ta 5.30469 1.39236 7.90055 -0.241299 -1.127636 0.542064
Ta 5.36637 3.96474 7.94588 -0.457508 0.623304 -0.045721
Ta 7.96852 10.54416 6.59542 0.045419 0.456297 0.883036
Ta 8.01553 0.03504 9.33832 -0.703646 -0.11872 -0.79377
Ta 10.53751 5.2766 5.33019 0.186467 0.354842 -0.464356
Ta 2.67185 7.99879 7.94992 -0.462825 -0.70472 -0.660751
Ta 1.32425 7.97625 5.27971 -0.162279 -0.301471 0.211964
Ta 3.99685 7.99185 5.33585 0.128267 -0.133747 -0.138891
Ta 0.00789 6.57979 7.98241 0.224508 0.703879 -0.465686
Ta 10.56258 9.24146 7.92821 0.298346 0.405066 0.164699
Ta 2.62183 5.25654 6.57113 0.142704 0.580891 0.073062
Ta 2.62673 5.24695 9.20881 0.295489 0.626384 1.099379
Ta 5.2818 5.28462 5.32566 0.254473 0.449594 -0.359163
Ta 7.95127 7.97098 7.89566 -0.109482 -0.099213 1.128432
Ta 6.69889 8.00506 5.30113 -1.722141 -0.416627 -0.484246
Ta 9.22006 8.02217 5.33119 1.590079 -0.664694 -0.530738
Ta 5.3507 6.64908 7.93434 -0.272774 -0.59058 -0.047159
Ta 5.22906 9.26778 7.99824 0.577132 0.931079 -0.408552
Ta 7.96263 5.26515 6.66322 -0.184291 0.081851 -0.89845
Ta 8.00683 5.33642 9.24793 -0.405275 -0.01231 0.25158
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.777209 stress="31083.73 984.91 488.79 984.91 26853.05 -530.71 488.79 -530.71 21811.85"
Ta 0.03525 10.52946 0.01429 -0.625379 0.911584 -0.075876
Ta 2.67988 2.6352 2.61064 -0.661 -0.104938 -0.074584
Ta 1.30583 2.57403 10.55611 0.849169 0.350685 0.363742
Ta 4.00357 2.65046 10.56488 -0.371611 0.087052 0.454216
Ta 10.52633 1.38198 2.61375 0.406758 -1.451427 0.208757
Ta 10.54339 3.93177 2.72703 0.391892 1.412298 -0.627514
Ta 2.58523 10.55385 1.26507 0.409709 0.248799 1.81949
Ta 2.68419 10.52194 4.02925 -0.316157 0.395146 -0.68287
Ta 5.29632 0.02098 0.06019 0.094853 -0.22889 -0.089408
Ta 7.9287 2.71315 2.57282 -0.40564 -1.092393 0.813413
Ta 6.67221 2.56974 0.00085 -0.173428 0.384871 -0.232145
Ta 9.35654 2.72035 0.02716 -1.448984 -0.868833 -0.407862
Ta 5.28199 1.31545 2.71612 0.152676 -0.534988 -0.278452
Ta 5.26218 3.92161 2.73258 0.236803 1.45327 -0.477397
Ta 7.88956 10.53727 1.30155 0.542005 0.588247 1.124571
Ta 7.90476 0.00491 4.03502 0.380439 0.303044 -0.981143
Ta 0.01924 5.23985 0.02933 -0.216606 0.960671 0.012022
Ta 2.63713 7.91332 2.57939 0.523618 0.457949 1.047743
Ta 1.37591 7.98252 0.01161 -1.00541 -0.53207 -0.247965
Ta 3.99074 7.99253 0.04105 0.630076 -0.445038 -0.609834
Ta 0.06165 6.69839 2.59091 -0.637693 -1.500703 0.322027
Ta 0.07693 9.27396 2.65088 -0.570248 0.946341 0.238964
Ta 2.59233 5.37207 1.32243 0.660887 -0.556262 -0.409585
Ta 2.576 5.32148 3.95475 0.669967 -0.454444 -0.141432
Ta 10.57478 0.07838 5.30752 0.449309 -0.650528 0.069289
Ta 2.68594 2.63787 8.02554 -0.925537 0.246259 -1.307471
Ta 1.24534 2.6968 5.22637 0.880334 -0.170862 0.583158
Ta 3.93645 2.66917 5.2391 0.126178 -0.08166 0.623252
Ta 10.54417 1.38182 8.01183 0.881527 -1.210399 -0.267108
Ta 0.00692 3.97458 7.93648 0.063896 0.736295 0.030003
Ta 2.65183 10.59292 6.70102 -0.082168 0.001127 -0.769984
Ta 2.70713 0.0237 9.32486 -0.216517 -0.079276 -0.963173
Ta 5.32479 5.24418 0.01275 -0.313338 0.484215 0.061675
Ta 7.97361 7.99989 2.66237 0.19173 -0.45925 0.057363
Ta 6.68168 8.00545 10.53048 -1.274863 -0.575919 0.727629
Ta 9.25988 8.00096 10.54122 0.923261 -0.776426 0.71368
Ta 5.36822 6.70209 2.70369 -0.41461 -1.998428 -0.32579
Ta 5.22169 9.20816 2.62305 0.467098 1.708569 0.377559
Ta 7.90622 5.28573 1.40537 0.361428 0.577965 -1.113915
Ta 7.91678 5.27023 4.0071 0.348505 0.46978 0.347783
Ta 5.35908 0.08115 5.27632 -0.722672 -0.863673 0.500885
Ta 8.00681 2.60911 7.87611 -0.950848 0.649728 1.17634
Ta 6.63107 2.65234 5.3649 -0.782252 0.346241 -0.630632
Ta 9.21464 2.71799 5.26365 0.65968 -0.244425 -0.123044
Ta 5.22432 1.25125 8.02611 0.739331 1.510791 -0.273571
Ta 5.22168 3.92029 7.91312 0.722496 0.766488 0.226631
Ta 8.01588 0.04144 6.68445 -0.372854 -0.445221 -0.493611
Ta 7.96204 10.55369 9.32548 -0.03274 0.375548 -0.623519
Ta 0.01039 5.30368 5.2336 -0.715394 0.046629 0.901905
Ta 2.5862 7.96502 7.96459 0.830832 -0.094714 -0.350325
Ta 1.28578 7.88946 5.26227 1.126795 0.658952 0.004566
Ta 3.96511 7.98863 5.30323 -0.273909 0.013132 -0.023712
Ta 0.00505 6.67243 8.01234 -0.065254 -1.564213 -0.39785
Ta 10.5258 9.23159 7.95484 0.714286 1.608236 -0.153688
Ta 2.60834 5.24378 6.55963 0.476601 0.174876 0.899274
Ta 2.60865 5.35101 9.24068 0.460063 -0.232332 0.21727
Ta 5.34566 5.33553 5.26912 -1.0005 -0.062573 0.768202
Ta 8.01116 7.98477 7.98864 -0.941009 -0.538031 -0.670857
Ta 6.61332 7.98663 5.33587 0.694566 -0.00045 -0.06064
Ta 9.34421 7.88519 5.33887 -1.50427 0.871847 -0.00909
Ta 5.30405 6.66664 7.973 -0.127756 -0.408974 -0.168376
Ta 5.3561 9.34104 7.93015 -0.198165 -1.429389 0.216524
Ta 7.87231 5.36354 6.69962 0.402284 -0.367694 -0.602329
Ta 7.98446 5.25368 9.3376 -0.122238 0.277788 -0.243182
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.048643 stress="27656.57 549.87 1164.0900000000001 549.87 24561.93 -1132.43 1164.0900000000001 -1132.43 25335.96"
Ta 10.58466 10.52281 10.54428 0.51911 1.030769 0.289199
Ta 2.58906 2.62515 2.58331 0.980313 0.465455 0.986329
Ta 1.33407 2.72467 0.03386 -0.636192 -0.969554 -0.333663
Ta 3.90797 2.72086 10.53991 1.707244 -0.292948 0.571866
Ta 0.07897 1.2643 2.65645 -0.600839 0.915626 -0.026383
Ta 0.02729 3.96468 2.62566 -0.026464 0.178205 0.595013
Ta 2.71828 0.03582 1.37493 -0.503659 -0.164847 -1.238234
Ta 2.71013 0.01388 3.94029 -0.26741 0.122146 0.391015
Ta 5.24382 0.05221 10.59611 0.985051 -0.524959 -0.239796
Ta 8.00676 2.68277 2.72931 -0.040705 0.112169 -1.076862
Ta 6.67012 2.581 0.05294 -0.795944 0.604015 0.013416
Ta 9.2906 2.70214 10.5277 0.106867 -0.725536 0.830297
Ta 5.31566 1.36303 2.63231 0.204579 -0.39964 0.160289
Ta 5.36545 3.97557 2.63811 -0.35758 0.374857 -0.341338
Ta 7.9635 0.07881 1.30941 -0.122693 -0.323484 0.045005
Ta 8.01171 0.06526 3.99574 -0.213713 -0.382574 -0.612077
Ta 10.5812 5.22205 0.06058 0.340369 1.238874 -0.422064
Ta 2.58751 8.02506 2.67969 0.836087 -0.974582 -0.640712
Ta 1.32816 7.92066 10.55287 0.3286 -0.149546 0.174414
Ta 3.98668 7.91992 10.56445 -0.068023 0.343984 0.387619
Ta 0.00065 6.67904 2.65936 -0.006212 -0.780593 0.078132
Ta 0.05141 9.2904 2.64974 -0.390999 -0.009998 -0.048165
Ta 2.65941 5.21716 1.36289 0.011633 0.757694 -0.318475
Ta 2.67774 5.34503 4.02694 -0.206769 -0.188612 -0.829644
Ta 0.07746 0.06322 5.35824 -0.166456 -0.826729 -0.728653
Ta 2.67942 2.71807 8.01719 -0.311027 -0.729342 -0.903137
Ta 1.37014 2.70616 5.31634 0.189855 -0.02996 -0.111687
Ta 4.04242 2.65384 5.28532 -0.699395 0.065315 0.059883
Ta 10.59566 1.39908 7.95465 0.507488 -1.93197 -0.080117
Ta 10.51853 3.8922 7.91939 1.002489 2.435127 0.268143
Ta 2.65129 0.0155 6.54214 0.056264 0.079221 1.857275
Ta 2.68757 10.53742 9.30663 -0.393454 0.179293 -0.909888
Ta 5.29366 5.33327 10.53757 0.377812 -0.518568 1.064217
Ta 7.98799 8.02663 2.73107 -0.740413 -0.111466 -0.791724
Ta 6.6836 7.95804 10.58871 -0.388073 0.234483 0.294061
Ta 9.35116 7.96667 0.00673 -1.079729 -0.437475 -0.039029
Ta 5.25103 6.63708 2.69902 0.341543 0.027342 -0.389479
Ta 5.25134 9.28648 2.56753 0.545209 0.148316 0.627297
Ta 7.99616 5.36815 1.3789 -0.304224 -0.13761 -0.04399
Ta 8.00478 5.33099 4.04177 -0.265505 0.058703 -0.773223
Ta 5.22309 0.05914 5.36259 1.064104 -0.650463 -0.956514
Ta 8.03289 2.6841 7.99696 -1.569866 -0.680329 -0.545113
Ta 6.70134 2.63641 5.29151 -0.518892 -0.054631 0.294653
Ta 9.34008 2.57975 5.27834 -0.212974 0.581599 0.407505
Ta 5.33316 1.27506 7.87414 0.002254 0.772406 0.627475
Ta 5.282 3.94794 7.95331 0.365483 0.009532 -0.297329
Ta 7.97216 0.0105 6.56218 -0.240616 0.092446 0.728274
Ta 7.98286 10.57054 9.20843 -0.453634 0.391321 0.804177
Ta 10.56331 5.32515 5.33591 0.676252 -0.554028 -0.273297
Ta 2.56725 7.87047 7.92346 0.604213 1.153472 0.121871
Ta 1.36329 7.87424 5.25876 -0.744927 0.627803 0.197684
Ta 3.93049 7.97524 5.31529 0.833261 -0.289114 0.024624
Ta 10.56491 6.65054 7.9509 0.112086 -1.05201 0.24323
Ta 10.52371 9.29522 7.88036 0.696909 0.308497 0.359001
Ta 2.71757 5.32353 6.61689 -0.32555 -0.351803 0.120067
Ta 2.58315 5.3638 9.27005 0.352622 -0.422829 0.437931
Ta 5.33722 5.23801 5.24924 0.119477 0.777101 0.795433
Ta 8.00365 8.00131 7.92453 -0.798715 -0.83498 -0.04946
Ta 6.57048 8.03185 5.31737 0.602944 -0.604804 0.027757
Ta 9.2991 7.92465 5.23581 -0.427437 0.491553 0.583332
Ta 5.29905 6.5928 8.01852 -0.005096 0.425504 -0.692783
Ta 5.2848 9.23686 8.0324 0.055915 0.11712 -0.271961
Ta 7.94377 5.22663 6.66616 -0.103255 0.624955 0.0228
Ta 8.02399 5.3012 9.33589 -0.539595 0.360082 -0.504485
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.317603 stress="19468.33 -58.66 -1082.3899999999999 -58.66 27430.38 -1004.03 -1082.3899999999999 -1004.03 27246.98"
Ta 10.59125 10.59066 0.01705 -0.118141 -0.145557 -0.396942
Ta 2.66355 2.56976 2.70172 0.219448 0.641719 -0.568891
Ta 1.28225 2.66379 0.00075 0.804753 -0.213095 0.055931
Ta 3.97426 2.68113 0.01584 -0.5516 -0.108225 0.097343
Ta 0.04505 1.26937 2.60223 -0.282662 0.758456 0.398993
Ta 0.00712 3.91022 2.683 -0.114677 0.106269 -0.518987
Ta 2.72684 10.52432 1.35392 -0.726917 0.472688 -0.797823
Ta 2.65771 10.58165 3.96524 -0.077037 0.011007 0.534617
Ta 5.24942 0.01366 0.0772 0.258031 -0.214153 -1.051703
Ta 7.94389 2.70276 2.58372 -0.034901 -0.786039 0.846874
Ta 6.56897 2.63238 10.53781 0.820741 0.17553 0.316927
Ta 9.25697 2.71824 0.03107 -0.141547 -0.541217 -0.295988
Ta 5.2811 1.27529 2.68805 0.271914 1.289542 0.153822
Ta 5.37617 4.03137 2.57831 -0.516957 -1.627578 0.618851
Ta 7.91828 10.57185 1.29744 0.139377 0.343182 0.085819
Ta 8.00764 10.55181 3.96506 -0.357185 0.552583 -0.126678
Ta 0.0118 5.32177 10.55352 -0.219509 -0.620513 0.913793
Ta 2.71308 7.96819 2.68219 -0.885887 -0.647834 -0.964512
Ta 1.27335 7.87586 10.56985 0.732069 0.426178 0.624024
Ta 3.92708 7.97831 10.57169 0.265397 -0.23012 0.239314
Ta 10.58762 6.54896 2.70874 0.212568 1.24841 -0.75972
Ta 0.00758 9.30089 2.66982 0.165843 -1.183907 0.012866
Ta 2.61456 5.29021 1.37992 0.244522 -0.196185 -0.940657
Ta 2.62758 5.2723 4.00316 0.333512 0.04522 -0.140777
Ta 10.5382 10.57206 5.35381 0.701913 0.154249 -0.479572
Ta 2.69884 2.72252 7.98246 -0.500546 -0.903317 -0.62617
Ta 1.28389 2.59056 5.26081 0.772419 0.170547 0.489784
Ta 4.01712 2.69857 5.29807 -0.593672 -0.373102 0.08628
Ta 0.0291 1.26201 7.95665 -0.228249 1.225911 0.153224
Ta 0.01323 4.01408 7.91542 -0.130807 -1.640213 -0.047405
Ta 2.6335 0.07389 6.60337 -0.001447 -0.190083 0.039412
Ta 2.62747 0.02086 9.22021 -0.039118 0.087686 0.983273
Ta 5.37311 5.37921 0.00104 -0.959972 -0.838327 0.018335
Ta 7.9566 8.01813 2.65235 0.04766 -0.892332 -0.496011
Ta 6.57317 7.93825 10.57796 0.775293 0.395418 -0.12899
Ta 9.2694 7.88151 10.53712 -0.581566 0.421257 0.44285
Ta 5.22009 6.55334 2.65222 0.48966 1.629995 -0.065174
Ta 5.33963 9.271 2.62989 0.037846 -0.612714 0.384536
Ta 8.02119 5.29672 1.35359 -0.362251 0.224738 -0.893573
Ta 7.94827 5.36972 3.97268 0.104266 -0.263664 0.222094
Ta 5.3297 10.56835 5.37217 -0.099087 0.370321 -0.98499
Ta 7.91532 2.64246 8.00295 0.680096 -0.069447 -0.387023
Ta 6.62199 2.68295 5.3771 0.284007 -0.162815 -0.500346
Ta 9.2514 2.68433 5.35239 -0.118786 -0.470272 -0.408554
Ta 5.32938 1.27255 7.97134 -0.303978 0.286044 0.13783
Ta 5.30418 3.93812 7.93568 0.040155 0.762457 0.076378
Ta 7.95987 10.54938 6.61642 -0.218528 0.46405 0.105442
Ta 7.87538 0.02651 9.23341 0.304713 -0.390603 0.650333
Ta 0.01871 5.23215 5.21873 -0.275057 0.30265 1.189576
Ta 2.58005 8.01801 8.00091 0.903103 -0.811538 -0.942974
Ta 1.35622 7.90716 5.21911 -0.69223 0.095275 0.734107
Ta 3.91664 8.00527 5.23273 1.355059 -0.299637 0.764864
Ta 0.05597 6.54262 7.99991 -0.53468 1.450745 -0.817521
Ta 0.05678 9.22328 7.97883 -0.723123 0.147795 -0.085492
Ta 2.66025 5.35371 6.64491 0.12943 -0.14096 -0.631864
Ta 2.64384 5.23012 9.2296 0.184014 0.70864 1.326423
Ta 5.34418 5.35604 5.295 -0.670333 -0.337693 0.183358
Ta 7.96554 7.96325 7.88581 0.240713 -0.060137 0.461609
Ta 6.67445 7.93954 5.26624 -0.870954 0.115388 0.099246
Ta 9.32253 7.94305 5.27672 -0.121051 -0.177459 -0.101598
Ta 5.37998 6.62136 8.01604 -0.697928 -0.125018 -0.551236
Ta 5.23732 9.22012 7.8725 0.142822 0.596726 0.634521
Ta 7.90914 5.35867 6.63564 0.470037 -0.554497 -0.783277
Ta 7.8945 5.29107 9.20052 0.619005 0.147575 1.411797
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.969161 stress="24114.940000000002 317.58 426.17 317.58 28035.48 -838.5899999999999 426.17 -838.5899999999999 25020.420000000002"
Ta 10.59947 10.59661 10.52413 -0.226907 -0.080536 0.902052
Ta 2.59454 2.65092 2.68446 0.776819 0.171288 -0.551025
Ta 1.33041 2.674 10.58143 0.176394 -0.183256 0.204614
Ta 3.95295 2.58315 10.54506 0.854273 0.68598 0.610189
Ta 10.59883 1.31774 2.66978 -0.091936 0.35913 -0.579748
Ta 10.57967 3.96662 2.60593 0.084104 0.473431 0.095227
Ta 2.59254 0.00678 1.31972 0.598698 0.099657 -0.823976
Ta 2.59169 0.03133 3.90382 0.425043 -0.081448 1.419933
Ta 5.37939 0.04023 0.07113 -1.005574 -0.469543 -0.545443
Ta 7.94984 2.73234 2.65636 0.080843 -0.503649 -0.229292
Ta 6.7035 2.71875 10.57105 -1.075835 -0.284081 0.217795
Ta 9.33869 2.66536 10.5534 -0.645726 -0.07901 0.309219
Ta 5.38144 1.37363 2.59678 -0.660687 -0.7539 0.448111
Ta 5.27263 3.99656 2.66272 0.021249 -0.323657 0.146107
Ta 7.96657 0.06435 1.30009 0.116005 -0.264227 0.267969
Ta 7.99235 0.04847 3.89505 -0.241556 -0.152596 0.888561
Ta 0.0218 5.29659 10.5698 0.190539 -0.014165 0.267054
Ta 2.73175 8.00138 2.71285 -1.053594 -0.284418 -0.953258
Ta 1.31806 7.96372 10.54256 -0.136246 -0.133944 0.366015
Ta 3.91844 7.96217 10.56452 0.996651 0.062808 0.124581
Ta 0.03602 6.66478 2.64422 0.197253 -0.463833 -0.145331
Ta 10.5258 9.31439 2.65344 0.724814 -0.437657 -0.379722
Ta 2.66149 5.31748 1.25965 -0.022671 0.017877 1.049002
Ta 2.71043 5.3142 3.96356 -0.229855 -0.004722 -0.591605
Ta 0.01714 0.02895 5.25397 -0.154714 -0.160145 0.666203
Ta 2.64597 2.62331 8.00147 0.380032 0.718636 -0.704725
Ta 1.34375 2.63266 5.31467 0.392862 -0.03449 -0.003614
Ta 4.01969 2.72066 5.33483 -1.339879 -0.221236 -0.290386
Ta 0.05334 1.28072 7.94153 -0.439149 1.033607 -0.306897
Ta 10.56225 3.9163 7.87893 0.077647 0.175986 0.172003
Ta 2.67491 10.58095 6.65598 -0.034472 0.357047 -1.370013
Ta 2.61935 0.04143 9.225 0.449865 -0.403463 1.302128
Ta 5.37858 5.37062 0.02738 -0.971327 -1.005554 -0.649326
Ta 8.01211 7.93604 2.73 -0.650844 -0.187724 -0.927616
Ta 6.6093 7.90613 0.06492 0.276128 0.710737 -0.478142
Ta 9.28311 7.87808 10.53355 -0.273083 0.488493 0.413712
Ta 5.22651 6.57935 2.58919 0.641086 0.512876 0.520235
Ta 5.36331 9.19414 2.65024 0.022943 1.480425 0.177898
Ta 7.9726 5.27207 1.2508 0.18907 0.389324 1.308572
Ta 7.89187 5.26738 3.98139 0.703866 0.272666 -0.675214
Ta 5.30786 0.02387 5.37311 -0.441452 -0.182156 -1.394336
Ta 7.90554 2.64139 7.96721 0.778455 0.069504 -0.485925
Ta 6.54626 2.62801 5.34703 1.838904 0.098736 -0.497372
Ta 9.30386 2.63489 5.25676 -1.018893 -0.04522 0.187076
Ta 5.34196 1.30641 7.91047 -0.440112 1.103483 0.738039
Ta 5.33435 4.01755 7.93742 -0.433146 -1.463369 0.322362
Ta 7.87923 10.59827 6.57191 0.570104 -0.011791 0.650285
Ta 7.91667 0.07787 9.29291 0.417554 -0.726222 -0.85977
Ta 0.00407 5.21804 5.29085 -0.306761 0.830359 -0.270748
Ta 2.64244 8.01096 7.89122 -0.154505 -0.65194 -0.071913
Ta 1.27073 7.96757 5.24059 1.78038 -0.289728 0.312266
Ta 4.05652 7.94422 5.24628 -1.766243 -0.059655 0.397705
Ta 10.55504 6.5449 8.02866 0.326135 1.292787 -0.813062
Ta 10.54757 9.32356 7.97367 0.218025 -1.545104 -0.663048
Ta 2.57132 5.31124 6.54943 0.638753 -0.09298 1.309355
Ta 2.70552 5.36844 9.25923 -0.31279 -0.257789 -0.758911
Ta 5.37917 5.32156 5.36422 -1.051024 0.088554 -0.982928
Ta 7.96636 7.91391 7.89315 -0.365514 0.575159 0.279003
Ta 6.60266 8.02328 5.30029 1.44818 -0.312672 -0.021217
Ta 9.34959 7.99431 5.26212 -1.787702 -0.359966 0.327963
Ta 5.27917 6.54337 7.93235 -0.08343 2.464228 0.472227
Ta 5.31647 9.3383 7.99422 -0.013579 -1.711441 -0.018178
Ta 7.90244 5.24771 6.59897 0.734729 0.047141 0.508435
Ta 7.93795 5.34891 9.25032 0.301803 -0.342634 -0.33915
64
Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.141988 stress="22301.33 -285.37 -20.8 -285.37 25600.899999999998 162.91 -20.8 162.91 28086.86"
Ta 10.53107 10.5509 0.0015 0.70485 0.845648 -0.070019
Ta 2.70215 2.61155 2.65638 -0.286099 0.325604 -0.074327
Ta 1.39743 2.61545 0.05847 -1.474313 -0.095142 -0.280113
Ta 3.97713 2.68268 10.5346 0.156378 -0.098493 0.356179
Ta 0.03222 1.38317 2.60891 -0.081506 -1.587414 0.159126
Ta 10.56764 3.92107 2.7266 0.259373 1.331992 -0.73363
Ta 2.59022 10.55975 1.32456 0.049236 0.371753 0.102809
Ta 2.70858 0.00916 4.05153 -0.701193 -0.070601 -1.695173
Ta 5.26413 10.53793 0.03804 0.195324 0.197551 -0.279303
Ta 7.92699 2.58218 2.67357 -0.196352 0.687631 -0.299411
Ta 6.56938 2.58335 0.00915 0.481385 0.355506 0.054864
Ta 9.21553 2.70158 0.00339 1.079668 -0.370583 0.25622
Ta 5.29644 1.25773 2.66315 0.219113 1.844104 -0.251113
Ta 5.25049 4.05699 2.72857 0.405022 -1.35655 -0.365109
Ta 7.95797 0.00795 1.26652 -0.349291 -0.012386 0.95892
Ta 7.95876 0.0029 3.97425 -0.085176 -0.246415 0.146522
Ta 0.00111 5.29169 0.0101 0.244936 -0.074089 0.083447
Ta 2.62824 7.99165 2.57985 0.090964 -0.453594 0.8187
Ta 1.27056 8.03072 0.02474 0.413629 -0.598829 -0.229027
Ta 3.95298 7.86756 0.04116 0.152752 0.468204 -0.422925
Ta 10.52695 6.6817 2.6853 0.300417 -1.266839 -0.375852
Ta 0.02498 9.27815 2.68712 -0.304899 0.803536 -0.158136
Ta 2.65962 5.24127 1.35865 -0.043804 0.363366 -0.570782
Ta 2.68315 5.34774 4.00482 -0.286335 -0.186484 -0.056142
Ta 10.59249 0.03152 5.33264 0.313027 -0.429223 -0.38406
Ta 2.58832 2.58393 7.94631 0.844596 0.451826 -0.031232
Ta 1.37297 2.61641 5.29619 -0.990905 0.328928 -0.096763
Ta 3.95207 2.62642 5.27401 1.187182 0.414363 0.303667
Ta 0.01362 1.29568 7.93105 -0.217583 0.454567 0.400647
Ta 0.06717 3.99538 7.88147 -0.472589 -0.121955 0.480331
Ta 2.72677 10.57217 6.60708 -0.58854 0.058778 0.860541
Ta 2.713 10.58575 9.24417 -0.506506 0.039032 0.567002
Ta 5.30308 5.35945 0.05831 -0.152176 -0.937176 -0.30934
Ta 7.87019 7.94183 2.57359 1.036899 0.327117 1.33664
Ta 6.65928 7.9017 0.0785 -1.124811 0.536497 -0.907975
Ta 9.22504 7.86881 10.58464 0.924083 0.364728 -0.065373
Ta 5.29923 6.68288 2.66667 -0.266393 -0.338893 0.356213
Ta 5.34057 9.3156 2.71909 -0.369711 -1.091863 -0.151577
Ta 7.9974 5.33778 1.31662 -0.337005 -0.510079 -0.103385
Ta 8.0053 5.25623 3.92597 -0.472408 0.14717 1.386647
Ta 5.25104 0.03317 5.26596 1.390735 -0.14389 0.946126
Ta 7.98045 2.60832 7.99115 0.289511 0.923595 -0.088863
Ta 6.70353 2.60779 5.33602 -1.549564 0.47403 -0.141706
Ta 9.2746 2.58651 5.33229 0.918837 0.547058 -0.191653
Ta 5.38008 1.39809 7.98274 -0.530078 -0.860802 -0.130916
Ta 5.33862 3.99447 7.94033 -0.428322 -0.31397 0.179289
Ta 7.95961 0.05884 6.68706 -0.114391 -0.600564 -1.150373
Ta 7.95876 0.02794 9.26141 -0.363392 -0.320188 0.423549
Ta 0.06343 5.2606 5.22321 -0.328214 0.242764 0.905362
Ta 2.68463 7.97169 7.9776 -0.420291 -0.285961 -0.011666
Ta 1.29864 7.91228 5.24043 0.869986 0.358854 0.269282
Ta 3.95071 8.01668 5.34254 0.539614 -0.279841 -0.051604
Ta 10.52651 6.66919 7.95196 0.773319 -0.746678 -0.127338
Ta 10.55688 9.28857 7.96148 0.62099 -0.258731 -0.038343
Ta 2.70803 5.32339 6.70382 -0.389582 -0.121461 -1.219023
Ta 2.57492 5.22962 9.24619 0.509556 0.339673 1.192371
Ta 5.22267 5.3038 5.33156 1.3354 0.250454 0.009213
Ta 7.98999 7.90061 7.96163 -0.945486 0.84251 -0.352597
Ta 6.68533 8.02176 5.30974 -0.632817 -0.296567 -0.005138
Ta 9.34825 7.99677 5.29878 -1.180526 -0.264671 -0.130746
Ta 5.33163 6.57634 7.98884 -0.009265 1.176676 -0.00019
Ta 5.29614 9.34403 7.95803 0.264039 -1.003617 -0.12967
Ta 8.00726 5.27369 6.70227 -0.286454 -0.101025 -2.091338
Ta 7.97483 5.326 9.24028 -0.084847 -0.42894 1.218267

504
examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz Normal file
View File

@ -0,0 +1,504 @@
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.019667 stress="48457.11 -1136.2 -2351.6499999999996 -1136.2 49582.49 -508.49999999999994 -2351.6499999999996 -508.49999999999994 49591.75"
Ta 0.03088 9.94467 0.03567 -0.612376 -0.402684 -1.345349
Ta 1.76644 1.66184 1.44089 -1.2057 1.054325 2.428563
Ta 3.15336 9.91786 0.09806 1.832799 -0.872674 -1.263279
Ta 9.90797 3.4076 9.86152 0.297218 -1.020932 0.904226
Ta 3.35029 3.41556 0.08196 -0.474781 -0.303924 -0.630438
Ta 9.87659 0.24016 3.2897 1.017582 -2.732856 0.243285
Ta 3.19754 9.8139 3.31195 1.086563 0.951134 0.062863
Ta 0.08403 3.3137 3.13958 -0.885405 -1.158694 1.624432
Ta 3.39974 3.48704 3.44694 -0.379616 -1.521174 -1.132181
Ta 5.07318 1.57764 1.57293 -1.924629 1.561628 0.647121
Ta 6.63264 0.09181 0.15115 -0.072574 -1.323405 -2.650495
Ta 8.39478 1.48796 1.58174 -0.843688 3.259658 -0.417314
Ta 6.7258 3.35837 9.78756 -1.038348 -0.281612 2.282876
Ta 6.62212 0.16031 3.16166 -0.465928 -0.905667 2.675349
Ta 6.62042 3.31664 3.31262 0.200967 -0.07823 0.521868
Ta 1.54439 4.91527 1.83097 0.997719 1.072497 -2.393149
Ta 9.86899 6.74766 0.03204 0.130914 -0.582942 0.03917
Ta 1.53276 8.30182 1.78092 0.418129 0.388694 -1.393579
Ta 3.20199 6.66207 0.08252 0.203286 -0.527057 -0.549649
Ta 9.8179 6.83547 3.1511 0.116081 -1.993238 2.124523
Ta 3.2641 6.51799 3.20131 0.251868 1.623578 1.121764
Ta 5.01293 5.01666 1.65694 -0.60696 -1.008076 -0.05693
Ta 8.3041 4.93065 1.67994 -0.477682 0.619238 -0.426472
Ta 4.92858 8.36431 1.64619 -0.219331 -0.900422 0.085838
Ta 6.45171 6.49288 9.86487 2.179344 0.818455 1.969854
Ta 8.17019 8.46521 1.78178 0.066493 -1.369324 -1.060782
Ta 6.49459 6.44867 3.32152 1.495401 1.861587 -0.033194
Ta 1.68005 1.47471 4.81754 0.149108 1.822933 1.469216
Ta 9.84583 0.19765 6.76751 0.42718 -1.609424 -1.224098
Ta 1.69522 1.63512 8.38002 0.084742 0.557896 -0.456487
Ta 3.48664 0.05215 6.57542 -1.934503 -0.752789 1.48785
Ta 0.12798 3.32081 6.73112 -1.229494 -0.484439 -1.358874
Ta 3.10095 3.36454 6.48278 1.921122 -0.938531 0.820666
Ta 4.85343 1.62817 5.0425 1.234126 0.870681 -0.99265
Ta 8.36737 1.67732 5.00314 -0.975535 1.13482 0.108656
Ta 4.90899 1.80105 8.38128 -0.039766 -0.878359 -0.651697
Ta 6.62609 9.89334 6.61756 -0.816596 1.409513 -0.309355
Ta 8.0983 1.79178 8.16645 1.859748 -1.248881 0.899404
Ta 6.55346 3.46095 6.83157 0.395776 -0.669972 -2.721461
Ta 1.66233 5.09512 5.00854 -0.671291 0.362604 -0.539021
Ta 1.62699 8.17655 5.00487 -0.188259 1.341073 -0.158559
Ta 1.55751 4.87741 8.21882 1.446618 1.907859 1.214679
Ta 0.00182 6.68339 6.71874 -0.827626 -0.053836 -0.695514
Ta 1.55288 8.27814 8.30093 0.682118 0.586247 -0.235491
Ta 3.53869 6.81025 6.55411 -2.996765 -1.824506 1.97593
Ta 4.93422 5.11727 5.01126 0.811714 -1.188027 0.493333
Ta 8.47308 4.97388 4.90308 -0.996458 0.210843 0.346855
Ta 4.85618 8.3031 5.00957 1.943666 0.394624 -1.649648
Ta 8.16403 8.34109 4.92427 0.91047 0.263158 0.079445
Ta 4.93491 4.96157 8.29899 -1.172036 0.51008 -0.179543
Ta 8.30629 4.96656 8.34881 0.344097 1.095134 -0.874028
Ta 5.1789 8.11229 8.35024 -3.233148 3.075485 0.666856
Ta 6.73281 6.78612 6.82621 -0.949494 -3.102187 -3.614177
Ta 8.11993 8.34071 8.16079 2.733141 0.980114 2.718789
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.719595 stress="44221.5 1652.1999999999998 85.95 1652.1999999999998 46661.8 2659.1800000000003 85.95 2659.1800000000003 45398.76"
Ta 9.88176 9.87945 0.1862 0.078511 0.774502 -3.074145
Ta 1.72277 1.64067 1.45897 -0.388557 1.148359 1.788807
Ta 3.29248 9.91934 0.1304 0.320177 -0.192327 -1.925714
Ta 9.9322 3.28625 9.92067 0.151826 0.305556 0.342341
Ta 3.39626 3.47237 0.027 -1.172443 -1.196633 -0.381029
Ta 9.82641 0.17857 3.34651 1.471988 -1.800854 -0.398222
Ta 3.18421 9.75374 3.20228 1.172612 2.338131 1.461522
Ta 0.0643 3.32106 3.21026 -0.524353 -0.677178 0.569751
Ta 3.36095 3.52794 3.46046 0.265224 -1.853189 -1.194265
Ta 5.05551 1.59902 1.56265 -1.305786 1.821863 0.915691
Ta 6.55573 0.10614 0.0715 0.473027 -1.331628 -1.56567
Ta 8.32355 1.55377 1.58678 -0.34357 2.420135 0.231492
Ta 6.79062 3.46987 9.80057 -2.578904 -2.079435 2.539246
Ta 6.65472 0.19462 3.23542 -0.854033 -1.11806 1.182547
Ta 6.68241 3.29629 3.38474 -0.467825 0.142616 -0.130294
Ta 1.6702 4.89369 1.79281 -0.731988 0.661803 -1.877031
Ta 9.93781 6.83545 0.11497 -0.079074 -1.393283 -0.700726
Ta 1.55467 8.44593 1.70683 -0.318713 -2.059723 0.143176
Ta 3.12799 6.70462 0.09695 0.649317 -0.982046 -0.987759
Ta 9.87365 6.726 3.29089 0.358887 -0.808113 0.020022
Ta 3.21735 6.54561 3.18977 1.043621 1.493821 1.154247
Ta 5.01268 5.00658 1.62783 -0.475689 -0.239773 0.337642
Ta 8.30126 4.99697 1.66463 -0.164073 0.238569 0.134521
Ta 4.9138 8.33572 1.62276 0.337469 -0.531079 0.293633
Ta 6.4397 6.55776 9.88777 1.902994 0.646598 1.055407
Ta 8.2046 8.46737 1.69724 -0.705785 -1.624672 0.59768
Ta 6.47327 6.53333 3.348 1.087057 0.860747 -0.071448
Ta 1.63781 1.56651 4.86513 0.303333 0.759117 0.988318
Ta 9.7163 0.09312 6.79336 1.972395 -0.68173 -1.740951
Ta 1.61582 1.57397 8.30893 0.534301 0.691166 0.33332
Ta 3.49451 0.05066 6.70224 -2.318362 -0.853012 0.193493
Ta 9.94977 3.38199 6.78886 -0.299979 -1.645948 -1.888923
Ta 3.18672 3.36165 6.43952 0.586136 -0.962061 1.644513
Ta 4.89114 1.58583 5.10545 0.895504 0.96948 -1.159718
Ta 8.35054 1.66148 5.06446 -0.650427 1.385707 -0.230145
Ta 4.86816 1.73116 8.31179 0.899776 0.423663 0.126451
Ta 6.68153 9.92387 6.63426 -0.794656 0.815228 0.039522
Ta 8.19213 1.74268 8.29407 0.709237 -0.766675 0.419655
Ta 6.68538 3.41569 6.73237 -1.039762 -0.942693 -1.573563
Ta 1.62301 5.03369 4.94072 -0.479437 0.708177 0.454442
Ta 1.67811 8.17661 4.94845 -0.43286 1.033108 0.702773
Ta 1.50449 4.90497 8.12727 2.157996 1.39217 2.121635
Ta 9.95522 6.68722 6.7223 -1.207088 -1.014513 -2.023602
Ta 1.45061 8.21644 8.20658 1.867458 1.404377 0.979038
Ta 3.56471 6.75841 6.62207 -3.094311 -0.309955 1.003355
Ta 4.86687 5.12412 5.14144 1.869234 -0.95749 -1.296573
Ta 8.38876 4.88961 4.89775 -0.647449 1.012711 0.567511
Ta 4.92136 8.45113 5.01625 0.770451 -1.088974 -1.090266
Ta 8.20783 8.3489 4.81321 0.21963 0.005286 1.165586
Ta 4.94875 4.9618 8.28572 -0.426832 0.599091 -0.345599
Ta 8.20464 4.88251 8.34235 2.170673 2.829715 -0.757157
Ta 5.07191 8.2117 8.40225 -1.362796 1.673933 -0.46401
Ta 6.76974 6.82114 6.74241 -1.906068 -2.251947 -1.927455
Ta 8.24859 8.29304 8.12672 0.501988 0.80736 3.296928
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.386255 stress="48618.67 -1616.79 -530.36 -1616.79 47533.82 1218.01 -530.36 1218.01 48883.18"
Ta 9.92016 0.01438 0.03854 0.556788 -0.67783 -1.5106
Ta 1.82311 1.70936 1.41659 -1.918774 0.138683 2.301326
Ta 3.28553 9.91893 0.14739 0.748737 -0.469771 -1.769605
Ta 9.87507 3.32337 9.83154 0.793708 -0.519091 0.991363
Ta 3.3031 3.46518 0.07875 0.443248 -0.426577 -0.905273
Ta 9.95947 0.08218 3.34696 0.739427 -0.726997 -0.766983
Ta 3.1684 9.75979 3.2356 1.642308 1.605642 1.000091
Ta 0.02998 3.22821 3.21978 0.370247 0.48123 0.316324
Ta 3.32428 3.45789 3.46471 0.337827 -1.517721 -1.355537
Ta 5.13331 1.59317 1.61007 -2.537997 2.199599 0.12697
Ta 6.66564 0.10058 0.15795 -0.170102 -1.253786 -3.131771
Ta 8.39979 1.53376 1.55197 -0.736293 2.568367 0.959357
Ta 6.699 3.46643 9.78218 -1.357883 -2.290461 2.801884
Ta 6.55739 0.19963 3.22195 1.010984 -1.898276 1.569223
Ta 6.6614 3.19875 3.40136 0.28987 0.883996 -0.281886
Ta 1.65474 4.95752 1.79601 -0.834231 0.053286 -1.593869
Ta 9.95302 6.80511 0.03196 -0.079769 -1.229448 0.075092
Ta 1.56181 8.37445 1.75774 0.103273 -1.036598 -1.620168
Ta 3.25788 6.58258 9.89943 -0.15681 0.002856 0.109545
Ta 9.81575 6.84635 3.22839 0.491934 -1.902197 0.607502
Ta 3.26659 6.5421 3.20775 1.051845 1.685557 0.716388
Ta 4.961 4.94444 1.67842 0.154733 0.132572 -0.385023
Ta 8.39914 5.00135 1.64081 -0.85754 -0.046821 0.044073
Ta 4.981 8.40495 1.52317 -0.154277 -1.618489 1.137429
Ta 6.59095 6.57229 9.81082 0.516853 -0.031072 2.168022
Ta 8.23079 8.50453 1.71947 -0.19104 -1.640479 -0.218034
Ta 6.5189 6.4527 3.26946 1.051143 1.341567 0.195318
Ta 1.69996 1.52396 4.92178 -0.286649 1.057284 0.327442
Ta 9.71449 0.20654 6.76983 2.454386 -2.330371 -0.861132
Ta 1.75395 1.54634 8.40434 -0.369274 0.99695 -0.846145
Ta 3.36184 9.91466 6.55661 -0.545145 -0.225476 0.969587
Ta 0.07017 3.38145 6.72746 -0.97093 -1.700112 -1.838196
Ta 3.188 3.32611 6.41893 0.788188 -0.658484 1.70621
Ta 4.88158 1.53321 4.98105 0.344727 0.704928 0.157548
Ta 8.47411 1.59131 4.94665 -1.939704 1.794052 0.479038
Ta 4.88901 1.78086 8.34967 0.243383 -0.808705 -0.52527
Ta 6.73425 9.77434 6.70175 -1.485362 1.795728 -1.262133
Ta 8.06248 1.71241 8.15301 1.263397 0.222212 1.789119
Ta 6.58956 3.39493 6.70849 -0.327807 -0.793748 -1.979357
Ta 1.72658 5.14855 4.93998 -1.319359 -0.168591 0.474034
Ta 1.56142 8.14402 4.97342 0.414502 1.370212 0.309023
Ta 1.49024 4.85879 8.1549 2.112914 2.183214 1.555991
Ta 9.89805 6.74264 6.68864 -0.638427 -1.761151 -1.247128
Ta 1.51881 8.19293 8.20586 1.126883 1.771936 0.731665
Ta 3.53422 6.78757 6.63995 -2.202411 -1.241629 0.531987
Ta 4.91797 5.05055 5.07395 0.97697 -0.452695 -0.680973
Ta 8.37523 4.90856 4.86905 -0.569914 0.544987 0.445982
Ta 4.96025 8.30839 4.98936 0.640131 -0.024991 -0.918091
Ta 8.25393 8.41481 4.85824 -0.321351 -0.771339 0.862505
Ta 4.98338 4.92238 8.25755 -1.037048 0.701643 -0.025492
Ta 8.20041 4.82836 8.34047 1.93369 2.92161 -1.499861
Ta 5.14911 8.22565 8.35035 -2.453675 1.564843 0.655552
Ta 6.67583 6.74955 6.82036 -0.298729 -2.031929 -2.821342
Ta 8.24568 8.22146 8.24391 1.158405 1.531882 1.928281
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.575826 stress="37007.6 -3335.61 -654.2900000000001 -3335.61 41350.14000000001 729.9499999999999 -654.2900000000001 729.9499999999999 42032.22"
Ta 9.89658 0.05915 0.05605 1.036339 -0.553602 -1.509413
Ta 1.84029 1.75247 1.5692 -1.142381 -0.38124 0.773395
Ta 3.2103 9.87745 0.03021 0.881726 0.55755 -0.326543
Ta 0.02515 3.41269 9.87251 -0.122739 -0.795043 1.221499
Ta 3.43008 3.44154 0.03351 -1.7763 -1.011632 -0.445853
Ta 9.87697 0.19214 3.32206 1.584106 -2.293162 0.196284
Ta 3.22174 9.87812 3.28991 0.769286 0.831055 0.301207
Ta 0.1052 3.26647 3.18262 -0.190214 0.336725 0.865636
Ta 3.41777 3.41426 3.37277 -0.455402 -0.720753 -0.151548
Ta 5.17196 1.58588 1.62527 -2.939961 2.107641 0.562846
Ta 6.60208 0.22971 0.08742 0.803627 -2.595707 -2.375381
Ta 8.43127 1.4925 1.61697 -1.259463 3.750632 -0.106891
Ta 6.76348 3.3785 9.80186 -2.03401 -1.195377 2.585494
Ta 6.65909 0.1949 3.2601 -0.56741 -1.409525 1.503945
Ta 6.6316 3.23626 3.37906 0.319 0.938546 -0.113448
Ta 1.62284 5.00729 1.75386 -0.237159 -0.599216 -1.433498
Ta 9.93301 6.82006 0.07168 -0.603293 -1.11764 -0.086884
Ta 1.52042 8.42173 1.76252 0.366653 -0.814026 -0.80013
Ta 3.21357 6.59587 0.05473 -0.149533 0.25932 -0.610436
Ta 9.80178 6.73879 3.20649 0.278464 -0.754372 0.931782
Ta 3.18872 6.5548 3.14659 1.331155 1.227953 1.549942
Ta 4.90812 4.89326 1.56359 1.415424 1.204801 1.175799
Ta 8.30391 4.92482 1.63948 -0.141538 0.852068 0.296628
Ta 4.96767 8.43868 1.50927 -0.390065 -1.085888 1.127117
Ta 6.58605 6.61068 9.88944 0.61683 -0.473365 1.726223
Ta 8.16049 8.53247 1.75295 0.195242 -1.799944 -0.538088
Ta 6.52605 6.5329 3.27653 0.530753 0.627982 -0.045421
Ta 1.62199 1.50417 4.93639 0.838566 1.316864 0.614038
Ta 9.80755 0.13028 6.79412 0.867567 -1.141378 -1.30953
Ta 1.7363 1.62901 8.31191 -0.210323 0.210696 0.384316
Ta 3.35607 9.88966 6.63602 -0.80484 0.044494 0.395101
Ta 0.10319 3.2834 6.73662 -1.43873 -0.584218 -1.316375
Ta 3.23105 3.25793 6.54382 0.621854 0.133901 0.243236
Ta 4.92957 1.63938 4.99734 0.279261 -0.276038 0.237899
Ta 8.42481 1.65711 4.95454 -1.326796 1.057458 1.098206
Ta 4.84069 1.75925 8.38234 0.745716 -0.829046 -0.859739
Ta 6.64597 9.80629 6.69075 -0.741154 2.128175 -0.430751
Ta 8.19543 1.78177 8.30388 1.200953 -1.19775 -0.25616
Ta 6.57343 3.34206 6.80779 0.135786 -0.186078 -2.215599
Ta 1.6324 5.02772 5.04564 -0.039204 0.36717 -0.650982
Ta 1.56954 8.11698 4.93801 0.230278 1.550094 0.24251
Ta 1.44091 4.90529 8.17235 2.716493 1.617542 1.20799
Ta 9.93346 6.67194 6.71914 -1.022256 -0.17536 -0.867865
Ta 1.47975 8.31024 8.36713 1.004335 0.238704 -0.734919
Ta 3.48998 6.76276 6.56515 -1.924801 -0.712464 1.159232
Ta 4.9581 5.06922 5.0693 0.337345 -0.924942 -0.538749
Ta 8.40596 4.88849 4.85949 -0.874232 0.467588 0.615094
Ta 4.91272 8.41158 4.96637 0.732014 -1.112804 -0.699182
Ta 8.15337 8.43609 4.86865 0.839591 -1.003948 0.68469
Ta 4.9461 4.9089 8.30806 -0.155864 1.182133 -0.492917
Ta 8.17416 4.94211 8.40779 2.376142 1.640431 -1.638172
Ta 5.14706 8.15632 8.46125 -2.44524 1.8416 -0.879395
Ta 6.73636 6.72505 6.79496 -1.106421 -1.283292 -2.272742
Ta 8.21344 8.32047 8.22695 1.044823 0.536684 2.006502
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.450212 stress="54872.520000000004 561.84 254.42 561.84 57576.3 3236.46 254.42 3236.46 52454.13"
Ta 9.94993 0.02472 0.14274 0.055475 -0.868863 -2.639446
Ta 1.73941 1.62931 1.49216 0.133385 0.958345 1.334282
Ta 3.27456 9.84431 0.06714 0.152037 0.685105 -1.338688
Ta 9.89722 3.30899 9.8442 0.882932 -0.580173 1.896163
Ta 3.39949 3.43937 0.07444 -1.252525 -0.603574 -1.126923
Ta 9.95738 0.18394 3.26338 0.661235 -1.926241 0.911392
Ta 3.30019 9.78645 3.22208 0.028724 1.660063 1.023838
Ta 0.13719 3.26818 3.17619 -0.70546 0.166489 0.836621
Ta 3.35898 3.53996 3.45643 -0.084938 -1.979508 -0.962122
Ta 5.04991 1.63426 1.4814 -1.341163 1.468593 1.819665
Ta 6.63167 0.11405 0.21537 -0.12109 -1.761401 -4.075404
Ta 8.31494 1.42157 1.60574 0.368731 4.528905 0.569883
Ta 6.74419 3.49221 9.84811 -2.007412 -2.167313 2.65689
Ta 6.63412 0.20045 3.26587 -0.684628 -1.087473 1.050812
Ta 6.74149 3.29744 3.34049 -0.536207 0.257368 0.20051
Ta 1.65629 4.91473 1.70491 -0.099545 0.910351 -0.802777
Ta 9.8848 6.82698 0.05792 0.376337 -1.495085 -0.415922
Ta 1.52902 8.3382 1.76782 0.639344 -0.53398 -1.01794
Ta 3.2842 6.59888 0.05835 -0.561013 0.262988 -0.786249
Ta 9.8388 6.70884 3.26058 0.554427 -0.634265 0.300656
Ta 3.29697 6.67135 3.2332 0.752046 -0.215397 0.311965
Ta 4.97002 4.96577 1.62011 0.05044 0.104913 0.434502
Ta 8.33172 4.99905 1.67588 -0.034233 0.026594 -0.111203
Ta 4.97516 8.44565 1.55002 -0.020779 -1.935482 0.889879
Ta 6.57558 6.51621 9.81153 1.066759 1.429994 2.384917
Ta 8.25006 8.48199 1.74936 -0.452919 -1.834688 -0.031687
Ta 6.44899 6.4711 3.23262 1.703195 1.475113 0.740876
Ta 1.66863 1.57808 4.93069 0.431628 0.338513 0.161788
Ta 9.72144 0.20932 6.75785 1.958848 -2.154971 -0.993231
Ta 1.63635 1.60616 8.35046 0.463086 0.37157 -0.091186
Ta 3.48302 0.00215 6.71334 -1.509435 -0.172883 0.010894
Ta 9.93596 3.25148 6.70143 0.237451 -0.065117 -1.344746
Ta 3.08129 3.29628 6.51691 2.160928 -0.13483 0.507974
Ta 4.96743 1.5573 5.07437 0.055528 1.049799 -0.152912
Ta 8.45292 1.6707 5.00536 -1.761269 1.037855 -0.291955
Ta 4.94629 1.85995 8.30452 -0.162188 -1.40003 0.218906
Ta 6.73739 9.79788 6.73002 -1.360293 2.553733 -1.038778
Ta 8.13299 1.84164 8.23538 1.255041 -2.346864 1.564886
Ta 6.66656 3.37782 6.84701 -0.835313 0.379035 -3.422381
Ta 1.68024 5.12154 4.98734 -0.660796 0.080462 0.142574
Ta 1.60982 8.10644 4.87313 0.325313 1.774663 1.223699
Ta 1.43945 4.82885 8.10227 2.085236 1.993105 1.922899
Ta 9.9461 6.81388 6.73985 -0.837177 -1.923205 -1.883599
Ta 1.46223 8.29911 8.22847 1.981531 0.926889 0.882329
Ta 3.56097 6.69411 6.63008 -2.368401 -0.099926 0.349055
Ta 4.97662 5.05599 5.0457 0.641095 -0.663324 -0.062532
Ta 8.47313 4.93262 4.89931 -1.205654 0.412649 0.354766
Ta 4.99461 8.38381 5.00182 0.283353 -0.567275 -0.555014
Ta 8.15164 8.40758 4.84002 1.070067 -0.7384 0.47295
Ta 5.02489 5.02411 8.3462 -1.295414 -0.424201 -1.125591
Ta 8.29233 4.81641 8.42543 1.342299 3.650693 -2.347555
Ta 5.13768 8.20531 8.35183 -1.942023 1.3521 0.356008
Ta 6.7424 6.82181 6.74362 -1.121731 -2.790179 -1.913012
Ta 8.24574 8.2733 8.18525 1.245134 1.248761 2.999274
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.669379 stress="43133.57 -1318.24 471.24 -1318.24 48697.43 3329.94 471.24 3329.94 47363.12"
Ta 9.94799 9.88693 0.10122 -0.263284 1.216688 -1.883794
Ta 1.86889 1.76555 1.56581 -1.932894 -0.197466 0.799563
Ta 3.18914 9.88171 0.13041 0.610905 0.517831 -1.648338
Ta 9.92665 3.38968 9.84955 0.317542 -1.257416 1.688263
Ta 3.43358 3.54499 0.1688 -1.726787 -2.050304 -2.386849
Ta 9.82474 0.16394 3.32778 2.216383 -1.538245 -0.264099
Ta 3.17727 9.89254 3.26737 1.70172 0.460024 0.157384
Ta 0.07445 3.24025 3.20793 -0.069552 0.434181 0.546568
Ta 3.36565 3.516 3.35675 0.112956 -1.917705 -0.223914
Ta 5.16123 1.6239 1.55508 -3.303498 2.564182 1.651578
Ta 6.55575 0.21191 0.17217 1.231731 -2.686607 -3.911866
Ta 8.29508 1.55441 1.6632 0.089146 2.52746 -0.701653
Ta 6.73309 3.48714 9.89848 -2.274779 -2.67868 1.66594
Ta 6.59035 0.09173 3.21496 -0.0633 -0.576713 2.012973
Ta 6.64791 3.2176 3.34745 0.160139 1.027979 0.160616
Ta 1.65171 4.94471 1.7425 -0.713082 0.706387 -1.212205
Ta 9.93323 6.79042 0.0161 -0.225077 -1.132914 -0.016869
Ta 1.4431 8.3808 1.76113 1.378961 -0.749711 -0.52572
Ta 3.21108 6.66508 0.00376 -0.00978 -0.476703 -0.29896
Ta 9.81714 6.70548 3.17335 0.208961 -0.701521 1.301811
Ta 3.21572 6.591 3.22023 1.033304 1.008256 0.532303
Ta 4.91106 4.93792 1.58572 1.678571 2.009249 1.603115
Ta 8.26464 4.94698 1.60854 0.497683 0.531052 0.869356
Ta 4.90809 8.44903 1.49243 0.088267 -1.613979 1.633781
Ta 6.59154 6.59584 9.95944 0.505361 0.227865 0.830287
Ta 8.21527 8.54264 1.72812 -0.429569 -2.313543 -0.559364
Ta 6.55385 6.57757 3.26324 0.271827 0.622681 0.181604
Ta 1.75661 1.52675 4.84155 -0.633945 1.321519 1.006441
Ta 9.87636 0.21376 6.70268 0.45418 -1.893615 -0.40218
Ta 1.6521 1.61415 8.35169 0.600238 0.373907 0.119151
Ta 3.44156 0.04311 6.6096 -1.495661 -0.599002 0.704379
Ta 0.09339 3.37032 6.65029 -1.099312 -1.412438 -0.819685
Ta 3.18042 3.28906 6.45515 0.992949 0.211285 1.220556
Ta 5.00918 1.65807 5.12559 0.127178 -0.0364 -1.088507
Ta 8.38565 1.61267 4.93819 -1.405672 1.604515 0.911956
Ta 4.81649 1.82535 8.27026 1.005288 -0.428096 0.38029
Ta 6.74177 9.88632 6.6854 -1.192978 0.733832 -0.379597
Ta 8.06265 1.81199 8.23079 2.096046 -1.128412 0.494263
Ta 6.62079 3.42161 6.7044 -0.241025 -0.422289 -1.432335
Ta 1.71584 5.10974 5.01063 -0.952074 0.094302 -0.330628
Ta 1.6423 8.21258 4.88283 -0.325763 0.887706 0.945961
Ta 1.49636 4.82702 8.22043 2.120092 2.257811 0.840294
Ta 9.95578 6.72188 6.72066 -0.190571 -0.973108 -1.045394
Ta 1.57396 8.29892 8.32339 0.49698 0.587894 -0.638339
Ta 3.53534 6.71052 6.61516 -2.080422 -0.439087 0.577691
Ta 4.91158 5.00762 4.99897 1.141976 -0.039622 -0.08708
Ta 8.42976 4.87775 4.88036 -0.952974 0.858021 0.171909
Ta 4.90384 8.41136 4.98652 0.894637 -0.884584 -0.741048
Ta 8.2864 8.42598 4.87128 -0.087899 -0.922239 0.910409
Ta 5.03024 4.97737 8.34689 -1.018587 0.572925 -0.691072
Ta 8.23151 4.84154 8.4374 1.578619 3.115272 -2.575512
Ta 5.1302 8.08126 8.35768 -1.750753 2.547363 0.298061
Ta 6.65325 6.73813 6.7005 0.162071 -1.670992 -1.976694
Ta 8.2436 8.19187 8.19738 0.665528 1.721207 1.625195
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.431277 stress="39332.07 -484.03000000000003 -591.5 -484.03000000000003 42463.85 -935.67 -591.5 -935.67 44557.78"
Ta 0.01093 0.07201 0.09451 -0.133033 -0.624676 -1.390718
Ta 1.86279 1.76064 1.51659 -1.592195 -0.069139 1.205785
Ta 3.2078 9.79995 0.13153 0.540433 1.454104 -1.58264
Ta 9.85766 3.40762 9.89988 1.024661 -1.342485 0.791698
Ta 3.38902 3.43935 0.04627 -0.448466 -0.286011 -0.80136
Ta 9.90188 0.13348 3.29636 1.537302 -1.039386 0.836358
Ta 3.22408 9.86832 3.24936 1.3552 0.851114 0.539138
Ta 0.12559 3.29783 3.20677 -1.020326 -0.682337 1.223972
Ta 3.36531 3.39767 3.43601 0.009962 -0.529326 -1.103499
Ta 5.15746 1.68746 1.60975 -2.532105 1.453447 0.682011
Ta 6.67484 0.22558 0.19511 -0.045042 -2.082264 -2.946332
Ta 8.39432 1.57083 1.68829 -0.326523 2.974804 -0.552053
Ta 6.7901 3.4905 9.84778 -2.280421 -1.914956 1.902637
Ta 6.66098 0.16369 3.1821 -0.458515 -1.404543 2.285847
Ta 6.68975 3.33374 3.35351 -0.189956 -0.055081 0.175264
Ta 1.51952 4.8757 1.72333 1.250032 1.568243 -1.070974
Ta 9.93504 6.80931 0.00911 -0.545334 -1.102829 0.05256
Ta 1.53614 8.31731 1.75831 0.412055 0.075595 -1.050824
Ta 3.19933 6.67436 9.9199 -0.185239 -1.027413 0.207555
Ta 9.87719 6.84896 3.30936 0.023055 -2.415004 0.073182
Ta 3.27549 6.6063 3.18917 0.469425 0.419811 0.76263
Ta 5.00755 4.96297 1.63652 -0.168999 0.238458 0.154223
Ta 8.27314 4.95228 1.66284 0.330644 1.338439 0.511823
Ta 4.91774 8.42919 1.48115 0.474143 -1.326573 1.888404
Ta 6.55832 6.62377 9.94221 1.26809 -0.236095 1.051695
Ta 8.27021 8.49129 1.78853 -0.55743 -1.432265 -0.989698
Ta 6.39844 6.56795 3.35477 1.561076 0.83826 -0.364502
Ta 1.77582 1.5455 4.9351 -1.060253 0.494227 0.023332
Ta 9.87126 0.15154 6.74741 0.212135 -1.347122 -0.696834
Ta 1.74456 1.52234 8.31732 0.085858 1.095537 0.038296
Ta 3.45815 9.88882 6.55866 -1.684608 0.594275 1.383549
Ta 0.03304 3.29479 6.73355 -0.261879 -0.877624 -1.394156
Ta 3.18079 3.30298 6.42253 1.207944 0.171277 1.336295
Ta 4.9603 1.57723 4.99617 0.634253 0.567922 -0.173103
Ta 8.3559 1.62409 5.03154 -0.530634 1.162549 -0.066204
Ta 4.7903 1.73365 8.2792 1.03526 -0.144088 0.183756
Ta 6.74404 9.77079 6.64995 -1.450453 2.324287 -0.166798
Ta 8.09234 1.79785 8.24264 1.673615 -1.361805 0.313033
Ta 6.57421 3.42967 6.77064 0.019605 -0.880931 -1.798564
Ta 1.57913 5.11576 4.95243 0.306594 -0.25138 -0.080154
Ta 1.69273 8.20716 4.92075 -0.341052 1.046973 0.557303
Ta 1.43354 4.91751 8.16401 2.287861 1.338427 1.255018
Ta 0.01425 6.67723 6.65523 -1.147897 -0.077148 -0.417608
Ta 1.58291 8.27957 8.26309 0.342823 0.685693 0.016051
Ta 3.42748 6.83665 6.641 -1.510001 -2.239526 0.838695
Ta 4.97343 5.04097 5.00585 -0.037888 -0.412025 0.456637
Ta 8.4039 4.8646 4.9179 -0.583261 0.965744 0.28682
Ta 4.91928 8.3318 5.11892 1.250045 -0.399127 -2.452135
Ta 8.20159 8.28199 4.88507 0.813012 0.601139 0.388164
Ta 5.04212 4.99253 8.32778 -1.424968 0.603147 -0.546645
Ta 8.29629 4.88656 8.35075 0.628928 2.792969 -1.330955
Ta 5.08862 8.21773 8.50315 -0.984696 1.400694 -1.476016
Ta 6.79769 6.74824 6.68609 -1.854116 -2.150746 -0.908504
Ta 8.1091 8.29833 8.26479 2.601277 0.654768 1.938542
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.960068 stress="47457.030000000006 -1005.83 -232.22 -1005.83 51553.91 452.42 -232.22 452.42 48272.9"
Ta 0.05485 9.94068 0.04882 -0.759723 0.349463 -1.073784
Ta 1.85805 1.77201 1.5217 -1.724392 -0.312777 1.581767
Ta 3.16512 9.83319 0.13832 1.061743 0.568667 -1.386846
Ta 9.93006 3.33808 9.91253 -0.064995 -0.093866 0.630283
Ta 3.35014 3.4521 0.05567 -0.390836 -0.380588 -0.755337
Ta 9.83256 0.11516 3.3997 1.419777 -1.102908 -0.922237
Ta 3.23053 9.80404 3.17024 0.958769 1.69459 1.532703
Ta 0.01161 3.22748 3.27368 0.022937 0.373478 0.292145
Ta 3.35601 3.5215 3.45824 0.330549 -1.676711 -0.671565
Ta 5.17312 1.6729 1.58962 -2.671903 1.121811 0.197691
Ta 6.67768 0.12311 0.12029 -0.440876 -1.26923 -2.349462
Ta 8.34051 1.56504 1.62363 0.168904 1.957241 -0.015229
Ta 6.78008 3.36169 9.8788 -1.638783 -0.833959 1.395422
Ta 6.60936 0.19924 3.21319 -0.445878 -1.774358 1.382608
Ta 6.66488 3.23598 3.33678 -0.05205 1.041637 0.440105
Ta 1.55882 4.89699 1.83484 0.420221 0.664634 -1.787995
Ta 9.92966 6.74077 0.07931 -0.240379 -0.888703 -0.594008
Ta 1.46294 8.36123 1.80347 1.383538 -0.598636 -1.619561
Ta 3.27604 6.65474 9.90339 -0.790555 -1.047873 0.411754
Ta 9.88531 6.85002 3.21939 -0.582286 -2.052939 1.256318
Ta 3.29061 6.52643 3.19139 0.073936 1.783087 1.280681
Ta 4.89996 4.99982 1.70189 1.223371 -0.15804 -0.71227
Ta 8.31065 5.01116 1.69232 -0.087953 0.030026 -0.109796
Ta 4.88784 8.33857 1.51732 0.850961 -0.596673 1.090247
Ta 6.50104 6.53275 9.80774 2.177734 -0.433205 2.899269
Ta 8.2643 8.49938 1.67302 -0.503687 -1.58688 0.09942
Ta 6.55463 6.57827 3.32912 0.424308 0.463881 -0.236654
Ta 1.62393 1.56011 4.84451 0.739422 0.750623 1.039514
Ta 9.83601 0.23425 6.80872 1.000448 -2.657832 -1.896794
Ta 1.61133 1.59769 8.41214 1.032998 0.937424 -0.476098
Ta 3.35598 0.02593 6.56637 -1.123068 -0.410917 1.065083
Ta 0.09395 3.33379 6.73292 -1.590772 -1.594874 -2.032464
Ta 3.10315 3.36912 6.45924 1.749889 -0.890546 1.008948
Ta 4.94948 1.60844 5.13297 0.326327 0.438573 -0.854681
Ta 8.3112 1.6084 4.98866 -0.787743 1.376575 0.740112
Ta 4.84637 1.81183 8.24772 0.358933 -1.184604 0.522666
Ta 6.65846 9.76479 6.73502 -0.922055 2.08298 -0.978385
Ta 8.20906 1.73062 8.14887 0.457034 -0.533352 2.19381
Ta 6.58641 3.34768 6.84906 -0.07115 -0.232275 -3.047979
Ta 1.68643 5.13518 4.9899 -0.983213 0.345899 0.008163
Ta 1.66974 8.17852 4.94291 -0.25579 1.350395 0.365493
Ta 1.47384 4.8564 8.10261 2.294153 2.563508 2.527259
Ta 9.88912 6.80164 6.77309 -0.120678 -1.620395 -1.826051
Ta 1.55837 8.19547 8.30267 0.878074 1.467856 0.015021
Ta 3.56356 6.83284 6.56625 -2.486358 -1.682642 1.765681
Ta 4.99706 5.12232 5.11423 0.43805 -1.159229 -0.988294
Ta 8.4671 4.91132 4.92219 -1.21811 0.738609 0.182139
Ta 4.87329 8.34516 4.9908 1.555301 0.282701 -1.632594
Ta 8.1534 8.37445 4.79401 0.515688 -0.19719 1.530097
Ta 5.00952 4.94855 8.26218 -1.33193 0.185129 -0.033086
Ta 8.21481 4.8505 8.29903 1.753267 2.042376 0.013681
Ta 5.14988 8.12501 8.49478 -2.325196 2.631836 -1.723209
Ta 6.79841 6.70737 6.74515 -1.373171 -1.292054 -2.073736
Ta 8.2086 8.27306 8.2346 1.367197 1.020256 2.330032
54
Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-623.378198 stress="80008.25 -785.4100000000001 1601.25 -785.4100000000001 86520.39 4960.87 1601.25 4960.87 85233.93000000001"
Ta 9.95615 9.94979 0.16514 -0.137356 -0.028883 -3.40463
Ta 1.87163 1.71307 1.41378 -1.76357 0.590114 2.267852
Ta 3.17989 9.83685 0.10642 1.277421 0.225697 -1.841016
Ta 9.90024 3.33884 9.82529 0.735381 -0.941566 1.77777
Ta 3.4188 3.54303 0.14009 -1.606974 -1.518343 -1.948061
Ta 9.8553 0.24533 3.33787 2.112303 -3.154318 -0.288821
Ta 3.17514 9.74142 3.2 1.589191 1.94113 1.194543
Ta 0.11128 3.26365 3.15053 -0.364264 -0.441607 0.999143
Ta 3.37385 3.56077 3.43718 -0.10161 -1.946969 -0.790652
Ta 5.20458 1.63365 1.50672 -4.374578 3.807338 1.826632
Ta 6.57608 0.24353 0.2053 1.355941 -3.643228 -5.429459
Ta 8.39734 1.42414 1.60164 -0.6903 5.287807 -0.169411
Ta 6.79744 3.4915 9.76717 -3.482997 -2.71942 3.817554
Ta 6.57033 0.23978 3.13517 0.116586 -1.988113 3.629484
Ta 6.72113 3.22949 3.3633 -0.338679 0.658098 0.181119
Ta 1.57149 4.94775 1.80091 0.075728 0.493399 -1.98724
Ta 9.92064 6.87072 0.13795 -0.725063 -1.775537 -0.966934
Ta 1.41785 8.41983 1.76001 1.411759 -1.132459 -0.69594
Ta 3.14851 6.64163 0.03349 0.008652 -0.525052 -0.43074
Ta 9.7788 6.83849 3.18243 0.240296 -2.124804 1.273631
Ta 3.16533 6.57739 3.14068 1.48579 1.371308 1.35272
Ta 4.90709 4.92946 1.61468 1.153866 1.203555 0.949633
Ta 8.33316 4.92031 1.59073 -0.391861 0.974553 0.849438
Ta 4.9596 8.47655 1.51542 -0.546245 -2.139501 1.15131
Ta 6.44823 6.51342 9.85247 2.586298 -0.265344 3.052647
Ta 8.17315 8.54045 1.75264 -0.705353 -2.252394 -0.493293
Ta 6.39303 6.44322 3.27828 1.523627 1.285888 -0.061445
Ta 1.70938 1.43709 4.84222 0.306581 1.628448 1.044131
Ta 9.71238 0.24769 6.81385 1.995125 -2.589965 -0.973181
Ta 1.68921 1.55889 8.35846 0.351955 0.61258 -0.208928
Ta 3.47749 9.92814 6.63177 -2.081328 0.048903 1.244886
Ta 0.07656 3.32278 6.77536 -1.946033 -1.979053 -2.885009
Ta 3.07793 3.27871 6.40803 1.81774 -0.328617 1.303887
Ta 4.90115 1.58004 5.10411 0.818241 0.705137 -0.829745
Ta 8.43888 1.56841 5.00344 -2.225694 2.689319 0.426868
Ta 4.81957 1.88977 8.30861 0.398342 -1.185455 -0.079158
Ta 6.73863 9.78981 6.71678 -2.05864 2.854477 -1.371358
Ta 8.05528 1.82891 8.19103 1.951662 -1.704639 1.321716
Ta 6.59394 3.44619 6.83462 -0.445378 -0.730496 -3.696673
Ta 1.65312 5.15331 5.0431 -0.703206 0.151193 -0.646398
Ta 1.60774 8.12544 4.90328 -0.101304 1.629949 1.006095
Ta 1.42058 4.79056 8.10344 3.354131 3.342928 2.609888
Ta 9.92554 6.78882 6.73898 -1.110388 -1.85868 -1.874234
Ta 1.4639 8.19238 8.28284 1.738894 1.866439 0.339074
Ta 3.56301 6.81221 6.61544 -3.063945 -1.111905 1.132298
Ta 4.934 5.10947 5.11506 0.832308 -0.890416 -0.494106
Ta 8.45728 4.85519 4.78408 -1.053171 0.965832 0.968872
Ta 4.91173 8.4049 5.06479 1.33012 -0.900003 -2.085329
Ta 8.16172 8.38305 4.77586 0.217903 -0.195045 1.235079
Ta 4.96219 4.997 8.25034 -1.340837 0.253721 -0.064669
Ta 8.22081 4.83811 8.40873 2.589217 4.367823 -2.571794
Ta 5.19313 8.07977 8.4862 -3.823089 3.630743 -0.94626
Ta 6.77011 6.85567 6.82197 -2.081899 -4.511915 -4.402203
Ta 8.12043 8.25909 8.1457 3.888707 1.997353 4.680418

450
examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz Normal file
View File

@ -0,0 +1,450 @@
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.899463 stress="44324.590000000004 -88.44 -112.43 -88.44 44600.920000000006 281.49 -112.43 281.49 42648.37"
Ta 8.39872 8.3966 0.05505 0.06463 0.245549 -0.122629
Ta 2.17054 2.11769 12.51793 -1.187171 -0.130259 0.732895
Ta 2.0533 8.35895 2.13547 0.233297 0.276883 -0.580405
Ta 8.38008 2.10628 2.0551 0.08252 -0.095821 -0.260646
Ta 4.23293 0.07434 0.0467 -0.277801 -0.575764 -0.709591
Ta 6.2651 2.18178 0.00596 0.79823 -0.246753 -0.159608
Ta 6.25171 8.32714 2.06 0.878956 0.397963 0.635148
Ta 4.23709 2.08122 2.04351 -0.562206 0.342387 0.661272
Ta 0.01795 4.28026 0.03906 0.03593 -0.753743 -0.492226
Ta 2.17486 6.29122 12.54891 -0.292549 0.564337 0.480079
Ta 2.07869 4.28118 2.16843 0.802077 -0.587367 -0.741571
Ta 0.03245 6.22138 2.08055 -0.303096 1.061223 0.205298
Ta 0.05248 0.05717 4.13572 -0.808599 -0.191264 0.378476
Ta 2.07678 2.17993 4.13839 0.013435 -0.436677 0.322097
Ta 2.12704 8.36983 6.31443 -0.47643 0.64169 -0.334506
Ta 8.3705 2.08925 6.34697 0.005647 -0.087278 -0.862051
Ta 8.38688 0.07691 8.44598 -0.055963 -0.649155 -0.697661
Ta 2.01928 2.13994 8.43334 1.328975 0.162973 -0.03981
Ta 2.04284 0.00054 10.51116 0.153873 0.277763 0.303457
Ta 8.3396 2.16616 10.45414 0.471147 -0.416926 1.590978
Ta 4.14844 4.17913 12.54023 0.538274 0.344873 0.560429
Ta 6.2757 6.28315 12.58489 -0.093969 -0.269964 -0.315362
Ta 6.31105 4.1801 2.07691 -0.802185 0.349566 -0.345139
Ta 4.1932 6.35885 2.05181 -0.289199 -0.820619 0.167236
Ta 4.13608 8.35781 4.16416 0.306789 0.418729 -0.132841
Ta 6.25772 2.18015 4.23088 0.265817 -1.013408 -0.174927
Ta 6.21768 8.33441 6.28609 0.203365 0.059608 -0.446274
Ta 4.21646 2.0257 6.25407 -0.176754 0.397415 0.650479
Ta 4.11746 0.08256 8.45795 0.186491 -0.410856 0.068111
Ta 6.30974 2.0663 8.41949 -0.752342 -0.087175 -0.586156
Ta 6.3525 8.38938 10.49726 -0.44574 0.07188 0.558282
Ta 4.22552 2.10093 10.54512 -0.02775 -0.023834 -0.918408
Ta 8.31931 4.18624 4.12268 0.353673 0.002916 1.279805
Ta 2.07372 6.27335 4.24137 -0.117409 -0.2389 0.08123
Ta 2.14629 4.16947 6.30781 -0.615193 -0.022235 0.165676
Ta 8.34652 6.37659 6.30287 0.054827 -0.339782 -0.192988
Ta 0.03288 4.14327 8.42559 -0.136471 1.054922 -0.681011
Ta 2.01843 6.3563 8.36368 0.358704 -0.63918 0.366829
Ta 2.08465 4.24206 10.56487 -0.018445 0.035124 -1.175245
Ta 8.39771 6.35777 10.52103 -0.075528 -0.463245 -0.015453
Ta 4.18258 4.14181 4.17443 0.116808 0.364647 -0.254759
Ta 6.22019 6.23685 4.13448 0.381966 0.454078 0.397164
Ta 6.28851 4.24961 6.33299 0.186246 0.002802 0.096346
Ta 4.13463 6.26413 6.29428 0.495766 0.350443 0.359588
Ta 4.281 4.2574 8.39181 -0.903776 -0.621644 0.379359
Ta 6.28467 6.34316 8.44502 0.157149 0.143513 -0.095499
Ta 6.35243 4.1584 10.43469 -0.364583 0.937808 0.436386
Ta 4.17724 6.33497 10.52826 0.308567 0.162755 -0.541855
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.922478 stress="44249.71 -651.04 -186.65 -651.04 44112.909999999996 -1023.35 -186.65 -1023.35 43244.3"
Ta 0.06343 8.3606 12.52321 -0.696701 0.940785 0.465297
Ta 2.13463 2.12169 0.0276 -1.12333 0.576705 -0.026641
Ta 2.07364 8.36228 2.04043 -0.26239 0.268211 0.488051
Ta 8.37571 2.16668 2.14254 0.418469 -0.605551 -0.528424
Ta 4.12651 0.04419 0.00196 0.983012 -0.612252 -0.323205
Ta 6.25688 2.11357 0.01148 0.864439 -0.555613 0.554016
Ta 6.35803 0.02339 2.17882 0.004319 -0.071235 -0.60434
Ta 4.12492 2.02962 2.07119 0.768236 0.704677 0.998809
Ta 8.32267 4.2038 0.03156 0.384971 -0.156549 -0.15821
Ta 2.13999 6.25061 0.01163 0.206046 -0.408259 -0.573426
Ta 2.16033 4.27176 2.10974 -0.144662 -0.316522 0.257436
Ta 0.07325 6.34677 2.09878 -0.79538 -0.463238 0.011227
Ta 0.03163 8.35134 4.23884 0.243806 0.858804 0.059427
Ta 2.09614 2.16903 4.20803 0.184215 -0.612876 -0.414497
Ta 2.15726 8.37369 6.37727 -0.165489 0.100422 -0.659123
Ta 0.02483 2.126 6.26528 -0.175983 -0.609909 0.638816
Ta 8.38466 8.32281 8.34428 0.169266 -0.211404 0.509213
Ta 2.03906 2.07515 8.33331 0.465788 0.459079 0.436569
Ta 2.10907 0.07467 10.53386 0.194596 0.006574 -0.731867
Ta 8.33297 2.17086 10.43991 0.550055 -0.386364 0.529968
Ta 4.27897 4.1393 0.00645 0.009889 0.528282 0.483017
Ta 6.32729 6.28968 12.57566 -0.264177 0.642002 0.143135
Ta 6.36828 4.23582 2.14993 -0.643207 -0.021355 0.110192
Ta 4.26013 6.31388 2.06529 0.111216 0.212384 0.388281
Ta 4.14382 0.05221 4.19611 0.133795 -0.272342 0.110067
Ta 6.35676 2.13277 4.27931 -0.64253 -0.80079 -0.286094
Ta 6.34512 8.331 6.35294 -0.428755 0.834939 -0.239901
Ta 4.2156 2.15214 6.2277 0.270035 -0.158319 0.779826
Ta 4.21566 0.03803 8.38231 0.083944 0.274668 0.537654
Ta 6.36545 2.10057 8.38811 -0.533646 0.09587 -0.966206
Ta 6.3135 0.07881 10.48441 -0.274002 -0.668893 0.02457
Ta 4.26171 2.16526 10.52074 -0.418059 -0.459074 -0.898808
Ta 8.3812 4.12205 4.26058 0.319127 1.186909 -0.691015
Ta 2.03751 6.37506 4.22969 0.912322 -0.679112 -0.028629
Ta 2.10316 4.17066 6.25287 0.262251 0.67613 0.437224
Ta 0.01168 6.26992 6.26445 0.470148 -0.110432 0.580066
Ta 0.00065 4.25404 8.40936 0.720462 0.320078 -0.095225
Ta 2.15141 6.3154 8.39974 -0.210605 -0.239741 0.525179
Ta 2.10941 4.11716 10.53789 -0.294631 0.328036 -0.2806
Ta 0.02774 6.34503 10.55194 0.052179 -0.561462 -0.610592
Ta 4.27746 4.26322 4.25824 -0.303269 -0.080042 -0.881987
Ta 6.32942 6.36807 4.26719 -0.071872 -0.096612 -0.894702
Ta 6.34514 4.25616 6.31634 -0.236463 -0.645396 0.127271
Ta 4.26742 6.30384 6.28532 -1.015367 0.203758 -0.319441
Ta 4.19566 4.27408 8.40465 -0.669454 -1.290586 -0.449496
Ta 6.21853 6.2172 8.36939 0.704437 1.092583 0.697829
Ta 6.30129 4.2155 10.41714 0.33095 0.1172 0.467289
Ta 4.23757 6.23742 10.53163 -0.447998 0.665832 0.302002
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.800269 stress="44944.52 20.43 -53.49 20.43 46278.61 29.84 -53.49 29.84 42171.32"
Ta 8.39366 0.03327 12.53757 0.281471 -0.21858 0.714835
Ta 2.13799 2.17663 0.08107 -0.242623 -0.691544 -0.821606
Ta 2.1586 0.00804 2.08871 -0.840779 0.227491 0.043738
Ta 0.07616 2.11667 2.10673 -0.564953 -0.14659 -0.53106
Ta 4.15103 0.01208 0.04902 0.594481 0.453625 -0.068399
Ta 6.25134 2.11148 12.51753 0.377615 -0.192108 1.200692
Ta 6.34616 0.06815 2.1539 0.172975 -0.678259 -0.601449
Ta 4.25478 2.13099 2.16677 0.103092 -0.008648 -0.297252
Ta 8.32309 4.25914 0.06259 0.571757 -0.370889 -0.326093
Ta 2.18289 6.3341 0.04696 -0.829016 -0.174777 -0.58409
Ta 2.17634 4.18641 2.09151 -0.422429 0.255137 0.485834
Ta 0.06508 6.22975 2.07834 -0.463567 0.907706 -0.064984
Ta 0.03316 8.35006 4.12414 -0.730534 -0.238153 0.413363
Ta 2.082 2.07294 4.20331 0.425673 -0.20545 -0.321985
Ta 2.12216 0.0105 6.23718 0.020646 -0.010904 0.435072
Ta 0.03286 2.07054 6.23343 -0.520711 -0.034403 0.247056
Ta 8.36331 0.02515 8.43591 0.078206 -0.188894 -0.203212
Ta 2.01725 2.02047 8.37346 0.945609 0.479423 0.375213
Ta 2.13829 8.32424 10.45876 -0.581344 1.386424 0.908562
Ta 8.35549 2.12524 10.51529 0.852839 -0.295749 0.265562
Ta 4.16491 4.22554 0.0009 0.715672 -0.095676 -0.213922
Ta 6.22371 6.32022 12.53036 0.187246 0.040385 0.908943
Ta 6.36757 4.22353 2.09189 -0.874971 0.203062 0.00729
Ta 4.13315 6.3638 2.09505 0.977658 -0.635482 0.37092
Ta 4.23722 8.33801 4.14924 0.176574 0.229478 0.507526
Ta 6.35365 2.15131 4.17453 0.12327 -0.302231 0.057467
Ta 6.24548 0.08185 6.31737 0.13665 -0.415086 -0.30141
Ta 4.2241 2.07465 6.23581 0.013977 0.192163 0.497879
Ta 4.19905 8.3678 8.46852 0.198161 0.792819 -0.702669
Ta 6.2848 2.06186 8.4824 -0.027942 0.482082 -0.848532
Ta 6.29377 8.32663 10.54116 0.105969 0.400999 0.031916
Ta 4.27399 2.1012 10.56089 -1.346927 0.176649 -0.650846
Ta 0.04908 4.20115 4.17826 0.10887 0.65821 0.312297
Ta 2.06654 6.36455 4.27901 0.165742 -0.555047 -0.271572
Ta 2.17095 4.16446 6.22477 -0.421266 -0.000369 0.715516
Ta 8.32881 6.3256 6.36766 0.454331 0.163972 -0.301611
Ta 0.05742 4.18749 8.33872 0.082852 0.081218 0.003436
Ta 2.15697 6.37663 8.42585 -0.958747 -0.720851 -0.438235
Ta 2.03852 4.15529 10.56738 0.183579 0.144348 -0.516283
Ta 0.0099 6.30552 10.54233 0.385985 -0.309035 -0.170827
Ta 4.16427 4.18342 4.16227 0.140605 0.544738 -0.035124
Ta 6.24236 6.2516 4.26779 0.391419 0.304507 -0.502905
Ta 6.3071 4.18976 6.23024 -0.166338 -0.369336 0.911871
Ta 4.13743 6.24505 6.36665 0.716072 0.416956 -0.252837
Ta 4.20011 4.24099 8.46012 -0.222169 -0.850244 0.096683
Ta 6.34341 6.33047 8.43181 -0.209113 -0.500978 -0.235576
Ta 6.38029 4.16076 10.48343 -0.380969 0.906191 -0.2817
Ta 4.17561 6.36228 10.50253 0.115399 -1.2383 0.032512
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.196151 stress="44094.64 176.91000000000003 257.40000000000003 176.91000000000003 41950.53 439.89 257.40000000000003 439.89 40028.060000000005"
Ta 8.37577 0.07732 12.54307 0.193396 -0.499329 -0.077718
Ta 2.15528 2.07008 0.06672 -0.32228 0.17168 -0.769823
Ta 2.17608 0.01156 2.06262 -0.575545 -0.144242 0.553705
Ta 8.36759 2.03815 2.01865 0.158421 0.357495 0.477149
Ta 4.25295 8.39299 0.01959 -0.129413 -0.3983 -0.769823
Ta 6.3041 2.15126 12.55831 -0.100908 -0.537014 0.579287
Ta 6.31819 8.348 2.11631 -0.47465 0.826061 -0.151195
Ta 4.12134 2.08818 2.01802 1.198272 0.44388 0.857287
Ta 0.08271 4.2036 12.59844 -0.118028 0.163914 0.431759
Ta 2.01753 6.35781 0.0714 0.494708 -0.055352 -1.028673
Ta 2.08391 4.19281 2.14837 -0.158375 0.168457 0.181091
Ta 8.38687 6.38119 2.07973 0.392875 -0.502905 0.230173
Ta 1e-05 8.39354 4.1693 0.107276 0.205353 0.093359
Ta 2.08062 2.07046 4.21883 0.026291 0.31706 0.006631
Ta 2.05743 8.3971 6.26987 -0.209663 0.356146 0.194858
Ta 8.34982 2.15852 6.27812 0.272828 -0.518433 0.131469
Ta 0.043 0.03735 8.38109 -0.323399 0.174941 0.265006
Ta 2.1683 2.12031 8.32959 -0.372149 0.123767 0.247418
Ta 2.03915 0.06596 10.44595 0.608304 -0.370142 0.153462
Ta 0.0392 2.15708 10.57335 -0.077003 -0.470665 -0.584646
Ta 4.18371 4.19955 12.55926 -0.371136 0.959833 0.363516
Ta 6.365 6.38013 0.00232 -0.186193 -0.847087 -0.020211
Ta 6.34421 4.17285 2.04012 -0.364574 0.228708 0.09004
Ta 4.18677 6.32858 2.09014 0.198032 -0.567994 -0.060119
Ta 4.19831 0.06384 4.24991 0.200299 -0.125509 -0.197675
Ta 6.33101 2.08404 4.1756 -0.576465 0.148029 -0.203471
Ta 6.36187 8.33375 6.27465 0.032174 0.074865 0.331846
Ta 4.24224 2.04345 6.36746 0.424152 0.728418 -0.803879
Ta 4.20469 0.06736 8.35055 -0.071691 -0.324778 0.714795
Ta 6.36637 2.08974 8.39588 -0.27761 0.003974 0.2077
Ta 6.31852 8.34416 10.47042 0.145941 0.789314 -0.172407
Ta 4.26553 2.13504 10.56332 -0.447518 -0.543415 -0.681653
Ta 8.33751 4.1766 4.23019 0.47446 0.317403 -0.677715
Ta 2.12185 6.34879 4.19992 -0.160765 -0.306315 -0.189165
Ta 2.09925 4.22625 6.27971 0.035143 -0.18736 -0.177238
Ta 0.02185 6.34185 6.33585 -0.259106 -0.451908 -0.098487
Ta 0.00789 4.15479 8.43241 -0.172733 -0.036282 -0.42258
Ta 2.06258 6.26646 8.37821 0.360506 0.29163 0.464662
Ta 2.07183 4.15654 10.44613 0.797909 0.375531 0.441052
Ta 8.37673 6.24695 10.43381 0.470094 0.350637 0.295661
Ta 4.1818 4.18462 4.22566 0.403165 -0.221054 0.018898
Ta 6.30127 6.32098 4.14566 -0.247024 -0.429369 0.397465
Ta 6.37389 4.25506 6.30113 -0.825718 0.356737 0.021921
Ta 4.14506 6.37217 6.33119 0.524226 -0.464019 -0.33404
Ta 4.2507 4.22408 8.38434 -0.07311 -0.474256 -0.097241
Ta 6.22906 6.29278 8.44824 0.607511 0.08044 -0.657565
Ta 6.31263 4.16515 10.53822 -0.023348 0.504182 -0.060435
Ta 4.25683 6.33642 10.47293 -1.207578 -0.04273 0.485548
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.488929 stress="49282.159999999996 -336.55 1149.4 -336.55 47874.28 103.05 1149.4 103.05 42424.24"
Ta 0.03512 8.32736 0.04735 0.195543 1.082051 -0.703584
Ta 2.11581 2.13939 0.01641 0.073477 -0.45744 0.514192
Ta 2.07079 8.37632 2.08792 0.676688 0.377328 0.179098
Ta 8.35783 2.03849 2.1809 0.908543 1.149934 -0.889987
Ta 4.1959 8.34696 12.58734 -0.535175 0.46913 0.038878
Ta 6.26437 2.08135 0.07679 0.299386 0.583712 -0.602461
Ta 6.37037 0.01366 2.02106 -1.294312 -0.635008 0.710817
Ta 4.24611 2.17769 2.0911 -0.680948 -0.985152 -0.181143
Ta 0.07372 4.12817 12.59093 -0.441435 0.019262 0.248804
Ta 2.06857 6.35351 0.07211 0.019431 -0.602725 -1.010885
Ta 2.08855 4.27095 2.1785 0.282438 -0.433272 -0.555293
Ta 8.32144 6.22087 2.0537 0.410783 0.004178 0.562681
Ta 8.38888 8.37714 4.11943 0.308962 -0.309358 1.164082
Ta 2.14887 2.13908 4.15126 -0.277118 -0.404867 0.461854
Ta 2.17928 0.06945 6.33693 -0.935206 0.091758 0.125678
Ta 8.33101 2.14872 6.25637 0.561863 -0.262483 -0.416106
Ta 0.04108 0.06912 8.45283 -0.702254 -0.942391 -0.611289
Ta 2.03186 2.1051 8.47317 0.838748 0.336408 -1.260827
Ta 2.03098 0.04717 10.43185 0.916049 -0.870293 0.557485
Ta 0.04291 2.11193 10.50269 -1.3273 0.203866 0.673734
Ta 4.14453 4.27665 12.57389 -0.213966 -0.473756 0.070353
Ta 6.32205 6.30175 0.07023 -0.132763 -0.567711 -0.903952
Ta 6.21861 4.20945 2.09303 0.67931 0.016608 -0.165874
Ta 4.17333 6.29865 2.04198 0.497926 0.362234 0.845656
Ta 4.15271 8.31825 4.24383 0.677104 0.920677 -1.089099
Ta 6.3722 2.05801 4.12152 -0.64023 -0.357381 0.702795
Ta 6.27712 8.34356 6.37931 0.466257 0.752415 -0.704172
Ta 4.23102 2.13963 6.26783 -0.008734 -0.194259 0.29676
Ta 4.24458 8.3949 8.41406 -0.466657 0.049088 0.415361
Ta 6.27345 2.10269 8.33365 0.108823 0.031661 0.455912
Ta 6.25209 0.06243 10.5671 0.797058 -0.392281 -0.266682
Ta 4.2291 2.06722 10.51411 -0.167331 0.154586 0.125317
Ta 0.08155 4.27803 4.14262 -0.411464 -0.432115 0.501631
Ta 2.14772 6.356 4.24419 -0.424297 -0.329112 -0.005029
Ta 2.16225 4.21453 6.37281 -0.085025 -0.301886 -0.275683
Ta 8.3388 6.27522 6.25427 0.960965 0.503338 0.576671
Ta 8.34558 4.21909 8.35011 -0.19525 0.229496 0.190219
Ta 2.1414 6.25722 8.39529 -0.406155 0.495631 -0.072931
Ta 2.0676 4.16509 10.42654 0.162024 0.547732 0.361796
Ta 0.02779 6.27183 10.57064 -0.481675 -0.102235 -0.668364
Ta 4.27167 4.12358 4.18383 -0.624257 0.830488 0.131313
Ta 6.32831 6.30033 4.23746 -0.368349 0.352357 -1.043225
Ta 6.26272 4.22118 6.22845 0.153851 -0.400134 0.035347
Ta 4.22203 6.31398 6.22074 -0.268132 -0.584423 0.698344
Ta 4.25894 4.24103 8.47645 -0.353687 -0.638133 -0.793996
Ta 6.25491 6.2908 8.36135 0.799557 0.331093 0.79638
Ta 6.21723 4.19649 10.48535 1.309309 -0.431997 0.676066
Ta 4.26927 6.21862 10.51505 -0.662374 1.213381 0.103354
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.027926 stress="43564.39 -49.54 -99.3 -49.54 45432.35 275.06 -99.3 275.06 40185.14"
Ta 8.34497 8.34551 12.5956 0.712799 0.267536 -0.153036
Ta 2.0558 2.04577 0.01276 0.261385 -0.290707 -0.127804
Ta 2.06838 8.37737 2.16659 0.672547 0.395646 -1.312629
Ta 0.00359 2.05074 2.15226 -0.320824 0.421623 -0.432403
Ta 4.26826 8.33822 0.02108 -0.755392 0.804853 0.059577
Ta 6.33489 2.131 12.53088 -0.426566 -0.592698 0.445778
Ta 6.25404 0.03209 2.05073 0.258429 0.220942 0.825671
Ta 4.16384 2.13978 2.12517 0.060709 -0.255028 -0.249772
Ta 8.36731 4.13909 0.0525 0.331667 0.645722 -0.10797
Ta 2.15375 6.29902 0.04207 -0.223718 0.33025 -0.423847
Ta 2.11926 4.2113 2.04 0.077389 -0.274763 0.060731
Ta 0.06324 6.29457 2.13106 -0.639548 -0.256039 -0.611666
Ta 0.0522 8.3415 4.1171 -0.688958 0.522915 0.942873
Ta 2.07655 2.17403 4.20011 -0.235656 -0.209697 0.072817
Ta 2.1497 8.34384 6.3073 -0.390747 0.045154 -0.212304
Ta 0.02961 2.09814 6.34863 -0.334421 -0.350008 -0.633984
Ta 0.07703 0.06114 8.42699 -0.48162 -0.529725 -0.105918
Ta 2.1146 2.08725 8.35955 0.000134 0.091763 0.144876
Ta 2.17879 0.01668 10.42251 -0.327921 -0.945931 0.74699
Ta 0.01535 2.14423 10.49771 0.421563 -0.107154 0.042196
Ta 4.24355 4.14389 12.57727 -0.490707 -0.151469 0.150492
Ta 6.30703 6.31257 0.03364 0.317513 -0.514173 0.21469
Ta 6.21957 4.24141 2.11393 0.747501 -0.932063 -0.27685
Ta 4.27447 6.25375 2.16537 -0.54996 0.359185 -0.634042
Ta 4.13684 8.3759 4.1221 0.976955 0.422783 0.46928
Ta 6.31913 2.1596 4.19723 -0.042125 -0.448326 0.0636
Ta 6.32938 0.03364 6.23358 0.112289 -0.022674 -0.410219
Ta 4.15414 2.02652 6.21831 0.551165 0.522365 0.208895
Ta 4.28152 8.39237 8.35103 -0.247267 -0.367146 -0.056108
Ta 6.31596 2.06768 8.44393 -0.115638 0.184021 -0.398675
Ta 6.3285 8.32779 10.51057 -0.165051 0.47747 -0.199364
Ta 4.12563 2.0398 10.42566 0.443476 0.125337 0.61432
Ta 8.38026 4.1908 4.13874 0.589643 0.264679 0.088241
Ta 2.17116 6.35301 4.11791 -0.570772 -1.315435 0.985555
Ta 2.03626 4.1604 6.34457 0.154161 0.572819 -0.628519
Ta 8.38985 6.30508 6.28594 0.326379 0.413925 -0.417146
Ta 8.36103 4.20342 8.38265 -0.217143 0.101356 0.728482
Ta 2.08955 6.26468 8.3173 0.243414 0.178383 0.814981
Ta 2.15221 4.23276 10.51632 -0.473082 0.143977 0.127608
Ta 8.36864 6.28423 10.50391 0.518348 -0.281377 0.03593
Ta 4.17037 4.21177 4.21967 -0.156993 -0.293509 0.422478
Ta 6.32577 6.23846 4.15284 0.005152 0.74102 0.318444
Ta 6.34611 4.25945 6.31433 -0.335588 -0.895129 0.197851
Ta 4.21525 6.23105 6.29066 0.022941 0.346622 -0.028249
Ta 4.1532 4.14295 8.36799 0.730355 0.232327 -0.123611
Ta 6.32703 6.37247 8.32622 -0.158654 -0.470012 0.487803
Ta 6.2491 4.16576 10.55905 0.217972 0.346985 -0.975743
Ta 4.26539 6.24873 10.54677 -0.405539 0.323408 -0.750301
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.968399 stress="43047.68 454.90999999999997 -179.26 454.90999999999997 45952.240000000005 326.2 -179.26 326.2 41269.62"
Ta 8.33107 8.3509 0.0015 0.920711 0.047635 0.466085
Ta 2.15215 2.06155 0.00638 0.013766 0.114377 0.114976
Ta 2.17243 8.36545 2.15847 -0.432619 0.744561 -0.543999
Ta 0.00213 2.13268 2.0346 0.046002 -1.061264 0.961179
Ta 4.23222 0.05817 12.55891 -0.409962 -0.778639 -0.063284
Ta 6.26764 2.04607 0.0766 -0.214809 0.598564 -0.689581
Ta 6.24022 8.35975 2.09956 0.446009 0.343529 0.506397
Ta 4.25858 2.10916 2.17653 -0.950565 0.012664 -0.279387
Ta 8.36413 4.13793 0.03804 0.227157 0.360461 -0.615113
Ta 2.07699 6.23218 0.02357 -0.035908 0.836465 0.1878
Ta 2.04438 4.13335 2.10915 0.215365 0.362086 -0.128602
Ta 8.34053 6.35158 2.10339 0.192164 -0.413234 -0.37135
Ta 8.39644 8.33273 4.21315 -0.029012 0.821143 -0.309048
Ta 2.05049 2.18199 4.27857 -0.15645 -0.41091 -0.813722
Ta 2.10797 0.00795 6.24152 -0.317156 -0.701413 0.424479
Ta 0.00876 2.1029 6.29925 -0.221688 -0.231517 -0.287747
Ta 0.00111 8.39169 8.41011 0.358727 -0.010756 -0.601951
Ta 2.07824 2.14165 8.32985 0.262314 -0.445469 0.887731
Ta 2.04556 0.08072 10.52474 0.5264 -0.285219 -0.083721
Ta 8.37798 2.01756 10.54116 -0.140639 1.218338 -0.186234
Ta 4.12695 4.2567 0.0353 0.753601 -0.317693 0.037295
Ta 6.32498 6.30315 0.03712 -0.388071 -0.337876 -0.313802
Ta 6.30962 4.14127 2.13365 -0.135269 0.601454 0.056099
Ta 4.23315 6.34774 2.12982 -0.212883 -0.527314 -0.160335
Ta 4.19249 0.03152 4.23264 -0.076723 -0.943434 0.376392
Ta 6.23832 2.03393 4.19631 1.15411 0.515942 0.335054
Ta 6.34797 8.36641 6.29619 -0.34515 0.166198 -0.034551
Ta 4.17707 2.07642 6.27401 0.591806 0.420296 0.519899
Ta 4.21362 8.37068 8.38105 -0.080896 0.523146 -0.053202
Ta 6.36717 2.12038 8.33147 -0.401482 -0.340538 0.569328
Ta 6.37677 8.37217 10.48208 -0.574779 0.057651 -0.218756
Ta 4.263 2.08575 10.46917 0.085217 0.16737 -0.392696
Ta 0.00308 4.25945 4.25831 -0.216132 -0.940307 -0.693366
Ta 2.02019 6.29183 4.12359 0.782573 -0.22301 0.653063
Ta 2.13428 4.1517 6.3785 0.043308 1.139429 -0.121789
Ta 8.35004 6.21881 6.28464 1.158421 0.740718 0.664429
Ta 8.39923 4.25788 8.41667 0.108854 -0.46318 0.567778
Ta 2.14057 6.3406 8.46909 -0.263525 0.035096 -0.867844
Ta 2.1474 4.23778 10.49162 -0.289223 -1.035858 0.015625
Ta 0.0553 6.25623 10.45097 -0.282479 0.0763 0.811523
Ta 4.15104 4.23317 4.16596 0.281648 0.167552 0.379349
Ta 6.33045 6.25832 4.24115 -0.699707 0.07144 -0.17646
Ta 6.37853 4.15779 6.33602 -1.073636 -0.112077 -0.599552
Ta 4.1996 6.23651 6.33229 -0.262227 0.289885 -0.585827
Ta 4.28008 4.27309 8.43274 -0.041823 -0.686192 -0.088247
Ta 6.33862 6.31947 8.39033 -0.051946 -0.054734 0.085119
Ta 6.30961 4.25884 10.56206 0.075121 -0.542769 0.057588
Ta 4.20876 6.32794 10.48641 0.061486 0.431101 0.602978
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.047132 stress="42983.7 837.4200000000001 145.2 837.4200000000001 43867.59 -1054.67 145.2 -1054.67 42053.840000000004"
Ta 8.35391 0.02768 12.53195 0.2996 0.097159 -0.189691
Ta 2.09406 2.10567 12.58345 -0.566566 -0.276803 -0.258138
Ta 2.0736 8.3527 2.13624 0.431138 0.069631 -0.176146
Ta 0.07104 2.02659 2.16207 -0.798628 0.179308 -0.911212
Ta 4.24337 0.07189 0.06066 -0.667104 -1.01187 -0.253714
Ta 6.24014 2.08636 12.54857 0.783637 0.195082 0.154676
Ta 6.33344 8.39148 2.02558 -0.303788 0.247493 1.015414
Ta 4.16535 2.06646 2.04504 0.073468 0.186828 0.468777
Ta 8.32677 4.23996 0.02711 0.81379 -0.478646 0.053713
Ta 2.08781 6.37504 12.59133 0.032354 -0.135994 0.303608
Ta 2.06443 4.14688 2.08857 -0.166601 0.775039 -0.532869
Ta 8.38638 6.37661 2.05779 -0.182172 -0.557039 0.479008
Ta 8.37411 8.39962 4.27195 0.241148 -0.01589 -0.246337
Ta 2.10985 2.13127 4.13256 0.516219 -0.39379 1.293154
Ta 2.14384 0.00652 6.34882 0.125171 0.286979 -0.653648
Ta 8.34346 2.03521 6.31512 0.018758 0.590464 0.348758
Ta 0.03525 8.32946 8.41429 -0.219143 0.55592 0.013803
Ta 2.12988 2.0852 8.36064 -0.099944 0.308003 0.252642
Ta 2.08083 8.32403 10.45611 0.15963 0.438777 0.611576
Ta 0.02857 2.10046 10.46488 0.00465 0.06223 -0.163579
Ta 4.12633 4.25698 12.56375 -0.253803 -0.345212 0.164038
Ta 6.24339 6.25677 0.07703 0.214297 0.405605 -0.193076
Ta 6.23523 4.15385 2.04007 0.673655 -0.032667 0.435699
Ta 4.23419 6.22194 2.15425 -0.259175 0.88278 -0.155619
Ta 4.19632 0.02098 4.26019 0.256837 0.15204 -0.517119
Ta 6.2787 2.16315 4.12282 -0.232405 -0.499866 0.253482
Ta 6.34721 8.31974 6.30085 -0.979334 0.910385 0.303536
Ta 4.28154 2.17035 6.32716 -0.15794 -0.615192 -0.1244
Ta 4.18199 8.39045 8.46612 0.325504 0.011668 -0.623247
Ta 6.26218 2.04661 8.48258 0.1676 0.725305 -0.25923
Ta 6.23956 8.33727 10.47655 0.418626 0.454527 0.207051
Ta 4.15476 2.10491 10.56002 -0.313925 0.116788 -0.527027
Ta 0.01924 4.13985 4.22933 -0.14445 0.528571 -0.009114
Ta 2.08713 6.26332 4.12939 -0.556542 0.338386 0.377019
Ta 2.15091 4.23252 6.31161 -0.453388 -0.485864 -0.240866
Ta 0.01574 6.34253 6.34105 0.560159 -0.626169 -0.553544
Ta 0.06165 4.27339 8.34091 -0.693509 -0.695001 0.015426
Ta 2.17693 6.29896 8.40088 -0.096806 0.060357 0.058203
Ta 2.04233 4.27207 10.49743 -0.170105 0.047304 0.328134
Ta 8.326 6.32148 10.47975 0.051179 -0.370901 0.321938
Ta 4.17478 4.27838 4.20752 -0.040763 -0.935827 -0.576582
Ta 6.33594 6.28787 4.27554 0.307038 0.027247 -1.208419
Ta 6.22034 4.2468 6.22637 0.65603 -0.422269 1.121308
Ta 4.16145 6.31917 6.2391 0.094184 0.321459 0.407157
Ta 4.14417 4.25682 8.46183 0.755121 -0.328996 0.17207
Ta 6.30692 6.29958 8.38648 -0.576112 -0.600141 0.013593
Ta 6.30183 4.19292 10.57602 0.207371 0.051704 -0.883456
Ta 4.25713 6.3237 10.54986 -0.254962 -0.198902 0.083246
48
Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.747848 stress="44613.38 397.28000000000003 -242.23 397.28000000000003 46401.21 -102.86 -242.23 -102.86 43613.280000000006"
Ta 0.02479 8.34418 0.01275 -0.16642 0.336623 -0.17578
Ta 2.12361 2.14989 0.01237 -0.405458 -0.253401 -0.541818
Ta 2.15668 0.05545 2.03048 -1.000877 -0.537193 0.264476
Ta 8.38488 2.15096 2.04122 -0.226412 -0.742284 -0.216619
Ta 4.26822 0.07709 0.05369 -1.051454 -0.974093 -0.658846
Ta 6.22169 2.03316 12.57305 1.255557 0.920651 0.507841
Ta 6.25622 8.38573 2.18037 0.795872 0.410847 -0.509558
Ta 4.16678 2.07023 2.1321 0.423587 0.619136 0.258117
Ta 0.05908 4.28115 12.57632 -0.514548 -0.229495 0.223581
Ta 2.15681 6.25911 12.52611 -0.187265 0.793507 0.590029
Ta 2.10607 4.20234 2.1649 -0.204517 0.52787 -0.182255
Ta 8.33964 6.36799 2.06365 0.524674 -0.464522 0.434211
Ta 8.32432 8.32625 4.27611 0.592658 0.021054 -0.297495
Ta 2.02168 2.04529 4.16312 0.026264 -0.221166 0.743869
Ta 2.16588 0.04144 6.35945 -0.460731 -0.235445 -0.58949
Ta 0.01204 2.05369 6.35048 0.259091 0.326814 -0.495643
Ta 0.01039 0.00368 8.3336 -0.673018 -0.236784 0.607724
Ta 2.0362 2.11502 8.41459 0.695682 0.392328 0.347056
Ta 2.06078 8.33946 10.46227 0.422497 0.624614 0.395156
Ta 8.39011 2.13863 10.50323 0.037882 -0.407402 0.601189
Ta 4.20505 4.24743 0.06234 -0.328867 -0.887587 -0.011584
Ta 6.2258 6.25659 0.00484 0.425855 0.635452 0.199651
Ta 6.25834 4.14378 2.03463 0.154989 0.155997 0.516394
Ta 4.15865 6.35101 2.06568 0.13635 -0.562846 0.542472
Ta 4.24566 0.03553 4.16912 -0.27687 0.238692 0.561637
Ta 6.36116 2.13477 4.23864 -0.0672 0.263837 -0.212871
Ta 6.28832 0.03663 6.33587 -0.054626 -0.825117 0.073016
Ta 4.26921 2.03519 6.33887 -0.525339 0.940356 -0.102505
Ta 4.20405 0.04164 8.423 0.312009 0.161766 0.440029
Ta 6.3561 2.16604 8.38015 -0.556637 -0.443675 0.656518
Ta 6.22231 0.06354 10.57462 0.749122 -0.629719 -0.896467
Ta 4.23446 2.05368 10.5626 -0.759888 0.841158 -0.975855
Ta 0.00046 4.14735 4.18932 0.123745 1.012572 -0.167229
Ta 2.18129 6.36027 4.19805 -0.666359 0.064525 -0.022031
Ta 2.07916 4.25676 6.35081 0.158957 -0.818787 -0.400517
Ta 8.3474 6.21802 6.35914 0.325132 0.928801 -0.633002
Ta 8.32754 4.20214 8.39946 0.837886 0.30854 0.750161
Ta 2.08917 6.30707 8.37548 -0.142599 -0.403183 0.505543
Ta 2.09792 4.22452 10.55581 0.108204 -0.342607 -0.998745
Ta 8.34488 6.35512 10.47699 0.002323 -0.149774 0.008416
Ta 4.12138 4.12799 4.23746 0.523048 0.17672 0.272443
Ta 6.23634 6.28138 4.16996 -0.092966 -0.776434 0.306905
Ta 6.36952 4.2719 6.36773 -1.008562 -0.323291 -1.151597
Ta 4.13873 6.36014 6.35862 0.771311 -0.156347 -0.591177
Ta 4.2281 4.26918 8.35417 -0.447945 -1.108738 0.194339
Ta 6.2637 6.27914 8.44271 -0.036946 0.834555 0.001538
Ta 6.25795 4.26254 10.56883 0.196157 -0.749479 0.01619
Ta 4.19511 6.21799 10.50605 -0.003346 0.942955 -0.187417

400
examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz Normal file
View File

@ -0,0 +1,400 @@
2
Lattice = "3.31180000305 0.0 0.0 0.0131999999285 3.32649993896 0.0 -0.00789999961853 -0.00710000004619 3.30480003357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689367 stress="4063.55 -2978.6600000000003 1761.76 -2978.6600000000003 -667.64 1596.31 1761.76 1596.31 6346.89"
Ta 0.0 0.0 0.0 -0.00044 3e-06 -2e-06
Ta 1.6585 1.6597 1.6524 0.00044 -3e-06 2e-06
2
Lattice = "3.31170010567 0.0 0.0 -0.00419999985024 3.30890011787 0.0 -0.00920000020415 -0.0154999997467 3.328799963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689888 stress="1032.59 906.63 2045.1999999999998 906.63 1918.6499999999999 3453.7599999999998 2045.1999999999998 3453.7599999999998 -4437.12"
Ta 0.0 0.0 0.0 -0.000436 -1e-06 -2e-06
Ta 1.6491 1.6467 1.6644 0.000436 1e-06 2e-06
2
Lattice = "3.3111000061 0.0 0.0 0.00810000021011 3.3273999691 0.0 -0.00889999978244 0.00870000012219 3.31040000916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689996 stress="1447.25 -1793.1 1960.95 -1793.1 -3771.35 -1928.0900000000001 1960.95 -1928.0900000000001 1685.23"
Ta 0.0 0.0 0.0 0.000438 -0.000443 5e-06
Ta 1.6552 1.668 1.6552 -0.000438 0.000443 -5e-06
2
Lattice = "3.32399988174 0.0 0.0 -0.00179999996908 3.32139992714 0.0 -0.00359999993816 -0.00600000005215 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690957 stress="-9165.53 392.27 787.5 392.27 -8350.429999999998 1310.7 787.5 1310.7 -6953.2"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6593 1.6577 1.6585 0.0 0.0 0.0
2
Lattice = "3.31089997292 0.0 0.0 0.0124000003561 3.32559990883 0.0 -0.001200000057 -0.0124000003561 3.3341999054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690521 stress="-8949.18 -2681.52 276.69 -2681.52 -13545.81 2724.27 276.69 2724.27 -16201.730000000001"
Ta 0.0 0.0 0.0 -0.000423 3e-06 0.0
Ta 1.661 1.6566 1.6671 0.000423 -3e-06 0.0
2
Lattice = "3.30999994278 0.0 0.0 0.0110999997705 3.33330011368 0.0 0.00200000009499 -0.00749999983236 3.33319997787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69038 stress="-11410.16 -2387.02 -421.38 -2387.02 -18621.670000000002 1636.99 -421.38 1636.99 -18577.07"
Ta 0.0 0.0 0.0 0.000419 -3e-06 -1e-06
Ta 1.6616 1.6629 1.6666 -0.000419 3e-06 1e-06
2
Lattice = "3.31480002403 0.0 0.0 -0.00130000000354 3.30679988861 0.0 0.0152000002563 -0.00179999996908 3.31760001183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689202 stress="4967.67 296.10999999999996 -3428.94 296.10999999999996 7593.91 406.16 -3428.94 406.16 4075.8900000000003"
Ta 0.0 0.0 0.0 0.000444 0.0 -4e-06
Ta 1.6644 1.6525 1.6588 -0.000444 0.0 4e-06
2
Lattice = "3.30529999733 0.0 0.0 -0.00170000002254 3.32520008087 0.0 0.00170000002254 -0.00829999987036 3.32640004158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-550.9 376.95 -376.77 376.95 -6880.99 1848.91 -376.77 1848.91 -7253.42"
Ta 0.0 0.0 0.0 0.00043 -0.000434 -2e-06
Ta 1.6527 1.6584 1.6632 -0.00043 0.000434 2e-06
2
Lattice = "3.32270002365 0.0 0.0 -0.00240000011399 3.32060003281 0.0 -0.0148999998346 0.00600000005215 3.30489993095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689902 stress="-1938.73 553.61 3301.04 553.61 -1240.33 -1332.82 3301.04 -1332.82 3793.0"
Ta 0.0 0.0 0.0 -4e-06 2e-06 -0.000435
Ta 1.6527 1.6633 1.6524 4e-06 -2e-06 0.000435
2
Lattice = "3.3232998848 0.0 0.0 0.00380000006407 3.30970001221 0.0 -0.0163000002503 -0.00340000004508 3.33060002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690563 stress="-9502.029999999999 -833.58 3604.52 -833.58 -5183.259999999999 750.48 3604.52 750.48 -11765.68"
Ta 0.0 0.0 0.0 -1e-06 0.000427 1e-06
Ta 1.6554 1.6532 1.6653 1e-06 -0.000427 -1e-06
2
Lattice = "3.31620001793 0.0 0.0 0.00319999991916 3.31369996071 0.0 -0.00190000003204 0.00400000018999 3.31730008125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690207 stress="617.27 -708.54 421.95 -708.54 1415.16 -887.75 421.95 -887.75 266.22"
Ta 0.0 0.0 0.0 -0.000437 -0.000438 0.00044
Ta 1.6587 1.6588 1.6587 0.000437 0.000438 -0.00044
2
Lattice = "3.32719993591 0.0 0.0 0.00240000011399 3.30349993706 0.0 0.00430000014603 -0.0038999998942 3.31030011177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689285 stress="138.79 -534.2 -967.78 -534.2 7805.76 865.88 -967.78 865.88 5611.4"
Ta 0.0 0.0 0.0 0.000447 -2e-06 -0.000443
Ta 1.667 1.6498 1.6551 -0.000447 2e-06 0.000443
2
Lattice = "3.3218998909 0.0 0.0 0.00930000003427 3.30679988861 0.0 0.0109000001103 0.00510000018403 3.31669998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689768 stress="-340.25 -2080.88 -2448.95 -2080.88 4545.72 -1144.55 -2448.95 -1144.55 1351.01"
Ta 0.0 0.0 0.0 -0.000442 -0.000437 0.000444
Ta 1.671 1.6559 1.6584 0.000442 0.000437 -0.000444
2
Lattice = "3.31170010567 0.0 0.0 0.0164999999106 3.3343000412 0.0 -9.99999974738e-05 0.0138999996707 3.30570006371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68968 stress="-50.55 -3689.6800000000003 -1.47 -3689.6800000000003 -7274.5199999999995 -3083.4 -1.47 -3083.4 1889.91"
Ta 0.0 0.0 0.0 -0.000435 1e-06 0.000433
Ta 1.664 1.6741 1.6529 0.000435 -1e-06 -0.000433
2
Lattice = "3.32259988785 0.0 0.0 0.0109999999404 3.30929994583 0.0 -0.0142000000924 -0.0140000004321 3.32019996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690074 stress="-3803.7000000000003 -2463.9700000000003 3178.14 -2463.9700000000003 463.82 3109.52 3178.14 3109.52 -3014.8100000000004"
Ta 0.0 0.0 0.0 0.000872 0.000428 1.1e-05
Ta 1.6598 1.6477 1.6601 -0.000872 -0.000428 -1.1e-05
2
Lattice = "3.31579995155 0.0 0.0 0.0163000002503 3.31240010262 0.0 0.00620000017807 -0.00879999995232 3.30360007286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688108 stress="8273.59 -3695.21 -1386.53 -3695.21 9410.130000000001 1972.81 -1386.53 1972.81 12301.0"
Ta 0.0 0.0 0.0 0.000448 -5e-06 -2e-06
Ta 1.6692 1.6518 1.6518 -0.000448 5e-06 2e-06
2
Lattice = "3.31279993057 0.0 0.0 0.000699999975041 3.3220000267 0.0 -0.00209999992512 0.00410000002012 3.30430006981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689241 stress="5705.93 -155.59 468.56 -155.59 2710.42 -920.27 468.56 -920.27 8460.77"
Ta 0.0 0.0 0.0 -1e-06 0.000446 -0.000442
Ta 1.6557 1.6631 1.6521 1e-06 -0.000446 0.000442
2
Lattice = "3.31509995461 0.0 0.0 -0.0077999997884 3.31060004234 0.0 0.0136000001803 -0.0110999997705 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68952 stress="3143.69 1764.0800000000002 -3057.7000000000003 1764.0800000000002 4618.12 2493.02 -3057.7000000000003 2493.02 2546.3"
Ta 0.0 0.0 0.0 0.000443 0.000443 -1e-06
Ta 1.6605 1.6498 1.6585 -0.000443 -0.000443 1e-06
2
Lattice = "3.30970001221 0.0 0.0 -0.0141000002623 3.30669999123 0.0 -0.00380000006407 -0.0109999999404 3.30399990082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.686278 stress="15948.689999999999 3229.23 856.13 3229.23 16943.010000000002 2508.75 856.13 2508.75 17860.57"
Ta 0.0 0.0 0.0 -4e-06 -0.000453 -3e-06
Ta 1.6459 1.6478 1.652 4e-06 0.000453 3e-06
2
Lattice = "3.31279993057 0.0 0.0 0.00680000009015 3.33550000191 0.0 -0.00949999969453 -0.00449999980628 3.33489990234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-15440.51 -1462.0800000000002 2035.5400000000002 -1462.0800000000002 -22399.3 982.8 2035.5400000000002 982.8 -22219.22"
Ta 0.0 0.0 0.0 0.000418 -1e-06 0.000423
Ta 1.6551 1.6655 1.6675 -0.000418 1e-06 -0.000423
2
Lattice = "3.33060002327 0.0 0.0 -0.00740000000224 3.32299995422 0.0 0.00570000009611 0.00219999998808 3.32229995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690811 stress="-17578.07 1606.3700000000001 -1235.27 1606.3700000000001 -15218.79 -469.97 -1235.27 -469.97 -14998.810000000001"
Ta 0.0 0.0 0.0 0.000426 2e-06 -0.000424
Ta 1.6645 1.6626 1.6611 -0.000426 -2e-06 0.000424
2
Lattice = "3.30460000038 0.0 0.0 0.00960000045598 3.32699990273 0.0 -0.0129000004381 0.00889999978244 3.33470010757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690266 stress="-4850.61 -2063.29 2800.95 -2063.29 -11849.39 -1958.39 2800.95 -1958.39 -14262.01"
Ta 0.0 0.0 0.0 0.000423 -0.00043 -0.000426
Ta 1.6507 1.6679 1.6673 -0.000423 0.00043 0.000426
2
Lattice = "3.3166000843 0.0 0.0 0.00989999994636 3.32179999352 0.0 0.00899999961257 0.00829999987036 3.3178999424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690597 stress="-3926.0299999999997 -2198.55 -1990.1100000000001 -2198.55 -5568.17 -1841.1599999999999 -1990.1100000000001 -1841.1599999999999 -4321.4800000000005"
Ta 0.0 0.0 0.0 0.000428 0.00043 0.000429
Ta 1.6678 1.6651 1.659 -0.000428 -0.00043 -0.000429
2
Lattice = "3.32559990883 0.0 0.0 0.0149999996647 3.32439994812 0.0 -0.0102000003681 -0.00879999995232 3.31529998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690673 stress="-11060.560000000001 -3311.08 2234.96 -3311.08 -10663.09 1930.59 2234.96 1930.59 -7793.1"
Ta 0.0 0.0 0.0 3e-06 2e-06 0.000427
Ta 1.6652 1.6578 1.6577 -3e-06 -2e-06 -0.000427
2
Lattice = "3.32710003853 0.0 0.0 0.0142999999225 3.31200003624 0.0 0.00529999984428 -0.00150000001304 3.3180000782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-7626.490000000001 -3148.54 -1170.5 -3148.54 -2813.94 319.88 -1170.5 319.88 -4708.87"
Ta 0.0 0.0 0.0 -0.000431 -0.000428 1e-06
Ta 1.6733 1.6552 1.659 0.000431 0.000428 -1e-06
2
Lattice = "3.3218998909 0.0 0.0 0.00829999987036 3.31850004196 0.0 0.0119000002742 0.00230000005104 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690693 stress="-6193.7300000000005 -1837.26 -2623.8700000000003 -1837.26 -5083.38 -517.81 -2623.8700000000003 -517.81 -4646.26"
Ta 0.0 0.0 0.0 -0.00043 3e-06 -0.000429
Ta 1.671 1.6604 1.6585 0.00043 -3e-06 0.000429
2
Lattice = "3.32940006256 0.0 0.0 -0.00769999995828 3.30390000343 0.0 -0.0120000001043 0.0147000001743 3.32710003853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69021 stress="-9842.3 1710.3600000000001 2678.2400000000002 1710.3600000000001 -1794.44 -3224.8100000000004 2678.2400000000002 -3224.8100000000004 -9105.6"
Ta 0.0 0.0 0.0 -0.000437 2e-06 -0.000436
Ta 1.6548 1.6593 1.6635 0.000437 -2e-06 0.000436
2
Lattice = "3.30669999123 0.0 0.0 -0.0122999995947 3.31839990616 0.0 0.00789999961853 -0.0104999998584 3.31259989738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688943 stress="8333.89 2780.83 -1785.3000000000002 2780.83 4535.25 2375.9700000000003 -1785.3000000000002 2375.9700000000003 6440.179999999999"
Ta 0.0 0.0 0.0 0.000439 -0.000441 -5e-06
Ta 1.6512 1.6539 1.6563 -0.000439 0.000441 5e-06
2
Lattice = "3.33619999886 0.0 0.0 0.00150000001304 3.30669999123 0.0 0.0163000002503 0.0137999998406 3.33039999008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690136 stress="-18003.329999999998 -360.51 -3576.72 -360.51 -8835.43 -2976.33 -3576.72 -2976.33 -16192.060000000001"
Ta 0.0 0.0 0.0 0.0 0.00042 -4e-06
Ta 1.677 1.6603 1.6652 0.0 -0.00042 4e-06
2
Lattice = "3.30349993706 0.0 0.0 0.0162000004202 3.30900001526 0.0 -0.00700000021607 0.00680000009015 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687444 stress="14486.06 -3661.95 1582.35 -3661.95 12701.029999999999 -1541.32 1582.35 -1541.32 10767.84"
Ta 0.0 0.0 0.0 -0.00045 7e-06 -0.000453
Ta 1.6563 1.6579 1.6574 0.00045 -7e-06 0.000453
2
Lattice = "3.31089997292 0.0 0.0 -0.00889999978244 3.31270003319 0.0 0.00829999987036 0.00520000001416 3.32080006599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689801 stress="3684.26 1974.24 -1852.3799999999999 1974.24 3114.35 -1156.8400000000001 -1852.3799999999999 -1156.8400000000001 502.12999999999994"
Ta 0.0 0.0 0.0 0.000437 -0.000437 -1e-06
Ta 1.6552 1.6589 1.6604 -0.000437 0.000437 1e-06
2
Lattice = "3.31879997253 0.0 0.0 -0.0110999997705 3.31049990654 0.0 -0.0164999999106 -0.00410000002012 3.32960009575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690408 stress="-5855.900000000001 2413.85 3653.84 2413.85 -3177.2999999999997 882.09 3653.84 882.09 -9230.779999999999"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6456 1.6532 1.6648 0.0 0.0 0.0
2
Lattice = "3.33170008659 0.0 0.0 0.00689999992028 3.3178999424 0.0 -0.0148000000045 0.0147000001743 3.31089997292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690362 stress="-10662.19 -1488.5900000000001 3240.34 -1488.5900000000001 -6300.3099999999995 -3192.45 3240.34 -3192.45 -4075.9999999999995"
Ta 0.0 0.0 0.0 4e-06 -4e-06 0.000429
Ta 1.6619 1.6663 1.6555 -4e-06 4e-06 -0.000429
2
Lattice = "3.3343000412 0.0 0.0 0.00540000014007 3.32949995995 0.0 -0.0140000004321 -0.00460000010207 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688881 stress="-29339.85 -1153.21 2967.17 -1153.21 -27876.05 983.26 2967.17 983.26 -29592.94"
Ta 0.0 0.0 0.0 -0.000413 0.000412 -2e-06
Ta 1.6628 1.6625 1.6676 0.000413 -0.000412 2e-06
2
Lattice = "3.31089997292 0.0 0.0 0.0131999999285 3.32349991798 0.0 -0.00669999979436 -0.00520000001416 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690515 stress="-8945.37 -2854.2900000000004 1466.4299999999998 -2854.2900000000004 -12870.23 1153.96 1466.4299999999998 1153.96 -16851.88"
Ta 0.0 0.0 0.0 0.000847 -0.000435 -0.000427
Ta 1.6588 1.6591 1.6681 -0.000847 0.000435 0.000427
2
Lattice = "3.33450007439 0.0 0.0 0.0136000001803 3.32259988785 0.0 0.00700000021607 0.00400000018999 3.32060003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-19623.16 -2954.7799999999997 -1523.28 -2954.7799999999997 -15920.310000000001 -868.95 -1523.28 -868.95 -15295.98"
Ta 0.0 0.0 0.0 -0.000424 4e-06 2e-06
Ta 1.6775 1.6633 1.6603 0.000424 -4e-06 -2e-06
2
Lattice = "3.30719995499 0.0 0.0 0.00600000005215 3.30640006065 0.0 -0.00870000012219 -0.00480000022799 3.33119988441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689487 stress="4760.94 -1330.3100000000002 1958.3200000000002 -1330.3100000000002 5030.59 1081.68 1958.3200000000002 1081.68 -2959.67"
Ta 0.0 0.0 0.0 0.000438 -2e-06 2e-06
Ta 1.6523 1.6508 1.6656 -0.000438 2e-06 -2e-06
2
Lattice = "3.32150006294 0.0 0.0 -0.000699999975041 3.30979990959 0.0 0.0129000004381 -0.0104000000283 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68986 stress="-609.8 175.89 -2883.99 175.89 3169.7000000000003 2312.35 -2883.99 2312.35 1528.81"
Ta 0.0 0.0 0.0 0.000444 -3e-06 -0.000442
Ta 1.6669 1.6497 1.6574 -0.000444 3e-06 0.000442
2
Lattice = "3.30480003357 0.0 0.0 -0.00669999979436 3.31340003014 0.0 -0.00689999992028 0.0142999999225 3.3234000206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689288 stress="7065.76 1506.72 1557.04 1506.72 4265.53 -3227.4500000000003 1557.04 -3227.4500000000003 1046.89"
Ta 0.0 0.0 0.0 -0.000881 -0.000446 0.0
Ta 1.6455 1.6638 1.6617 0.000881 0.000446 0.0
2
Lattice = "3.32389998436 0.0 0.0 -0.00850000046194 3.32249999046 0.0 -0.00889999978244 -0.00329999998212 3.33500003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690457 stress="-18069.48 1814.44 1923.43 1814.44 -17623.8 707.29 1923.43 707.29 -21466.73"
Ta 0.0 0.0 0.0 -0.00042 -2e-06 -2e-06
Ta 1.6532 1.6596 1.6675 0.00042 2e-06 2e-06
2
Lattice = "3.33189988136 0.0 0.0 0.0142999999225 3.31990003586 0.0 -0.00710000004619 -0.0148999998346 3.33529996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689792 stress="-23150.59 -3063.23 1550.5800000000002 -3063.23 -19490.46 3197.18 1550.5800000000002 3197.18 -24167.48"
Ta 0.0 0.0 0.0 0.000417 -7e-06 -0.000417
Ta 1.6696 1.6525 1.6676 -0.000417 7e-06 0.000417
2
Lattice = "3.33060002327 0.0 0.0 -0.0143999997526 3.32369995117 0.0 -0.00139999995008 -0.0136000001803 3.33200001717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690006 stress="-22406.35 3075.85 283.12 3075.85 -20306.539999999997 2912.28 283.12 2912.28 -22816.16"
Ta 0.0 0.0 0.0 -4e-06 -0.000417 -3e-06
Ta 1.6574 1.655 1.666 4e-06 0.000417 3e-06
2
Lattice = "3.3259999752 0.0 0.0 -0.00749999983236 3.33489990234 0.0 -0.0097000002861 0.00089999998454 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690571 stress="-17118.0 1635.28 2081.98 1635.28 -19844.84 -203.19 2081.98 -203.19 -14345.72"
Ta 0.0 0.0 0.0 2e-06 -1e-06 0.00042
Ta 1.6544 1.6679 1.6586 -2e-06 1e-06 -0.00042
2
Lattice = "3.31739997864 0.0 0.0 -0.0156999994069 3.31970000267 0.0 0.00499999988824 0.0146000003442 3.31509995461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690213 stress="-2208.17 3473.14 -1080.09 3473.14 -2950.43 -3225.5600000000004 -1080.09 -3225.5600000000004 -1446.74"
Ta 0.0 0.0 0.0 -0.000442 -0.000445 0.000441
Ta 1.6533 1.6671 1.6576 0.000442 0.000445 -0.000441
2
Lattice = "3.31410002708 0.0 0.0 0.0126000000164 3.32780003548 0.0 0.00749999983236 -0.00620000017807 3.33170008659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690617 stress="-11356.33 -2713.87 -1615.29 -2713.87 -15605.029999999999 1345.96 -1615.29 1345.96 -16800.52"
Ta 0.0 0.0 0.0 -2e-06 2e-06 0.000426
Ta 1.6671 1.6608 1.6659 2e-06 -2e-06 -0.000426
2
Lattice = "3.33410000801 0.0 0.0 -0.00949999969453 3.30469989777 0.0 -0.0119000002742 -0.00879999995232 3.31220006943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689761 stress="-6865.599999999999 2087.9500000000003 2646.9 2087.9500000000003 2545.62 1920.39 2646.9 1920.39 148.10000000000002"
Ta 0.0 0.0 0.0 0.000443 0.000436 6e-06
Ta 1.6564 1.648 1.6561 -0.000443 -0.000436 -6e-06
2
Lattice = "3.32760000229 0.0 0.0 -0.00190000003204 3.31820011139 0.0 0.000500000023749 -0.0155999995768 3.33640003204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69027 stress="-19541.46 406.28 -110.74000000000001 406.28 -16673.960000000003 3361.5 -110.74000000000001 3361.5 -22262.14"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6631 1.6513 1.6682 0.0 0.0 0.0
2
Lattice = "3.30819988251 0.0 0.0 0.00719999987632 3.32559990883 0.0 0.00159999995958 0.00719999987632 3.32410001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690599 stress="-1982.3500000000001 -1585.1200000000001 -358.04999999999995 -1585.1200000000001 -7502.34 -1599.04 -358.04999999999995 -1599.04 -7019.8099999999995"
Ta 0.0 0.0 0.0 0.0 -2e-06 0.000434
Ta 1.6585 1.6664 1.6621 0.0 2e-06 -0.000434
2
Lattice = "3.31769990921 0.0 0.0 -0.00579999992624 3.31699991226 0.0 0.00889999978244 0.0162000004202 3.3327999115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-9577.12 1230.78 -1945.3100000000002 1230.78 -9380.55 -3550.1800000000003 -1945.3100000000002 -3550.1800000000003 -14308.38"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6604 1.6666 1.6664 0.0 0.0 0.0
2
Lattice = "3.31329989433 0.0 0.0 -0.000399999989895 3.31690001488 0.0 0.0135000003502 0.0 3.33590006828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690603 stress="-7520.4800000000005 87.73 -2963.21 87.73 -8622.48 0.69 -2963.21 0.69 -14592.02"
Ta 0.0 0.0 0.0 -4e-06 -0.000427 0.000432
Ta 1.6632 1.6584 1.668 4e-06 0.000427 -0.000432
2
Lattice = "3.31369996071 0.0 0.0 -0.00350000010803 3.30380010605 0.0 -0.00719999987632 -0.0097000002861 3.31170010567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687908 stress="10264.31 780.75 1638.34 780.75 13511.390000000001 2195.65 1638.34 2195.65 10923.89"
Ta 0.0 0.0 0.0 -3e-06 -0.00045 -0.000451
Ta 1.6515 1.647 1.6558 3e-06 0.00045 0.000451
2
Lattice = "3.31100010872 0.0 0.0 0.00730000017211 3.32240009308 0.0 0.00260000000708 0.00310000008903 3.33559989929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690688 stress="-8159.87 -1578.8500000000001 -569.48 -1578.8500000000001 -11732.89 -685.38 -569.48 -685.38 -15843.04"
Ta 0.0 0.0 0.0 -0.000422 -0.000425 1e-06
Ta 1.6604 1.6627 1.6678 0.000422 0.000425 -1e-06
2
Lattice = "3.32010006905 0.0 0.0 0.0153999999166 3.31189990044 0.0 0.00710000004619 -0.0116999996826 3.3164999485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689988 stress="-1287.79 -3409.17 -1564.98 -3409.17 1359.31 2585.44 -1564.98 2585.44 -98.57000000000001"
Ta 0.0 0.0 0.0 -2e-06 3e-06 0.000438
Ta 1.6713 1.6501 1.6583 2e-06 -3e-06 -0.000438
2
Lattice = "3.31150007248 0.0 0.0 -0.0038999998942 3.30809998512 0.0 0.0154999997467 -0.0133999995887 3.32680010796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="2542.36 898.2 -3478.91 898.2 3649.25 3002.21 -3478.91 3002.21 -2359.93"
Ta 0.0 0.0 0.0 0.000437 -0.000437 -8e-06
Ta 1.6616 1.6473 1.6634 -0.000437 0.000437 8e-06
2
Lattice = "3.31990003586 0.0 0.0 0.0131000000983 3.32010006905 0.0 -0.00529999984428 0.00910000037402 3.31820011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690678 stress="-5888.5 -2879.58 1153.4 -2879.58 -5946.5 -1998.02 1153.4 -1998.02 -5325.56"
Ta 0.0 0.0 0.0 -0.000433 3e-06 -2e-06
Ta 1.6638 1.6646 1.6591 0.000433 -3e-06 2e-06
2
Lattice = "3.3194000721 0.0 0.0 -0.00700000021607 3.3289000988 0.0 0.0137000000104 -0.0137999998406 3.3069999218" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69017 stress="-4282.71 1592.26 -3010.8799999999997 1592.26 -7298.28 3048.75 -3010.8799999999997 3048.75 -325.23"
Ta 0.0 0.0 0.0 0.000436 0.000439 0.0
Ta 1.6631 1.6576 1.6535 -0.000436 -0.000439 0.0
2
Lattice = "3.30819988251 0.0 0.0 -0.0120000001043 3.30579996109 0.0 -0.00590000022203 -0.0113000003621 3.31590008736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687892 stress="11705.5 2699.26 1327.81 2699.26 12498.38 2559.92 1327.81 2559.92 9195.539999999999"
Ta 0.0 0.0 0.0 -0.000453 -0.000454 -0.000455
Ta 1.6451 1.6472 1.6579 0.000453 0.000454 0.000455
2
Lattice = "3.32249999046 0.0 0.0 -0.0121999997646 3.30819988251 0.0 0.0137999998406 -0.00240000011399 3.320499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690132 stress="-3343.01 2704.11 -3081.23 2704.11 1270.1899999999998 549.12 -3081.23 549.12 -2672.32"
Ta 0.0 0.0 0.0 -0.000434 -4e-06 -0.000434
Ta 1.662 1.6529 1.6602 0.000434 4e-06 0.000434
2
Lattice = "3.31189990044 0.0 0.0 -0.00439999997616 3.32540011406 0.0 -0.0063000000082 0.00219999998808 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690843 stress="-7235.45 958.77 1373.71 958.77 -11469.4 -487.27 1373.71 -487.27 -12631.220000000001"
Ta 0.0 0.0 0.0 -1e-06 0.0 -0.00043
Ta 1.6506 1.6638 1.6645 1e-06 0.0 0.00043
2
Lattice = "3.33640003204 0.0 0.0 0.0120000001043 3.31399989128 0.0 0.00639999983832 -0.00499999988824 3.31839990616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690598 stress="-16030.460000000001 -2615.3 -1399.57 -2615.3 -9011.369999999999 1069.71 -1399.57 1069.71 -10383.800000000001"
Ta 0.0 0.0 0.0 -0.000861 6e-06 3e-06
Ta 1.6773 1.6545 1.6592 0.000861 -6e-06 -3e-06
2
Lattice = "3.31769990921 0.0 0.0 -0.00949999969453 3.32529997826 0.0 0.0105999996886 0.00949999969453 3.33109998703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690656 stress="-12733.07 2033.6599999999999 -2291.25 2033.6599999999999 -15085.44 -2061.68 -2291.25 -2061.68 -16870.989999999998"
Ta 0.0 0.0 0.0 -3e-06 -2e-06 0.000426
Ta 1.6594 1.6674 1.6656 3e-06 2e-06 -0.000426
2
Lattice = "3.32620000839 0.0 0.0 0.00270000007004 3.30970001221 0.0 0.01600000076 0.0155999995768 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690254 stress="-14323.800000000001 -620.5899999999999 -3515.58 -620.5899999999999 -9188.58 -3392.86 -3515.58 -3392.86 -17392.0"
Ta 0.0 0.0 0.0 -0.000423 0.000427 -0.000428
Ta 1.6724 1.6627 1.668 0.000423 -0.000427 0.000428
2
Lattice = "3.31920003891 0.0 0.0 -0.00730000017211 3.32259988785 0.0 -0.0133999995887 -0.0131999999285 3.32820010185" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690694 stress="-11276.81 1552.73 2911.96 1552.73 -12332.94 2876.65 2911.96 2876.65 -14073.7"
Ta 0.0 0.0 0.0 0.000425 2e-06 4e-06
Ta 1.6493 1.6547 1.6641 -0.000425 -2e-06 -4e-06
2
Lattice = "3.33060002327 0.0 0.0 0.00170000002254 3.30550003052 0.0 -0.0154999997467 -0.0108000002801 3.31830000877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-7398.2 -404.2 3456.2400000000002 -404.2 607.84 2374.71 3456.2400000000002 2374.71 -3477.02"
Ta 0.0 0.0 0.0 4e-06 0.000435 0.000438
Ta 1.6584 1.6474 1.6592 -4e-06 -0.000435 -0.000438
2
Lattice = "3.30870008469 0.0 0.0 0.00079999997979 3.3125 0.0 0.0129000004381 -0.0046999999322 3.3111000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688402 stress="10344.23 -170.68 -2918.0299999999997 -170.68 9114.35 1063.15 -2918.0299999999997 1063.15 9572.1"
Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000447
Ta 1.6612 1.6539 1.6555 -4e-06 1e-06 0.000447
2
Lattice = "3.32299995422 0.0 0.0 -0.00439999997616 3.3085000515 0.0 0.00289999996312 0.0137999998406 3.304500103" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688669 stress="3910.4 988.25 -648.7 988.25 8614.3 -3085.0 -648.7 -3085.0 9933.490000000002"
Ta 0.0 0.0 0.0 0.000445 -0.000447 0.000446
Ta 1.6608 1.6611 1.6523 -0.000445 0.000447 -0.000446
2
Lattice = "3.31419992447 0.0 0.0 -0.0108000002801 3.31520009041 0.0 0.0114000001922 -0.00249999994412 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690538 stress="-7515.75 2343.1000000000004 -2512.81 2343.1000000000004 -7800.79 565.26 -2512.81 565.26 -14362.84"
Ta 0.0 0.0 0.0 0.0 0.000428 0.000433
Ta 1.6574 1.6564 1.6681 0.0 -0.000428 -0.000433
2
Lattice = "3.30870008469 0.0 0.0 -0.0105999996886 3.31060004234 0.0 0.00710000004619 -0.0164000000805 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689722 stress="2494.02 2358.67 -1602.8700000000001 2358.67 1865.98 3675.35 -1602.8700000000001 3675.35 -4043.8799999999997"
Ta 0.0 0.0 0.0 -2e-06 5e-06 0.000442
Ta 1.6526 1.6471 1.6646 2e-06 -5e-06 -0.000442
2
Lattice = "3.33130002022 0.0 0.0 0.0153999999166 3.3259999752 0.0 0.00669999979436 0.00999999977648 3.31539988518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690581 stress="-16296.82 -3376.3999999999996 -1468.21 -3376.3999999999996 -14640.43 -2166.98 -1468.21 -2166.98 -11322.16"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6767 1.668 1.6577 0.0 0.0 0.0
2
Lattice = "3.30430006981 0.0 0.0 0.0136000001803 3.32470011711 0.0 0.00740000000224 0.00650000013411 3.3083999157" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688755 stress="9299.8 -3078.46 -1660.51 -3078.46 2679.5 -1477.71 -1660.51 -1477.71 7991.16"
Ta 0.0 0.0 0.0 0.000442 -4e-06 -2e-06
Ta 1.6627 1.6656 1.6542 -0.000442 4e-06 2e-06
2
Lattice = "3.3273999691 0.0 0.0 0.0126999998465 3.33459997177 0.0 -0.00460000010207 0.0146000003442 3.33229994774" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689312 stress="-25105.09 -2688.4 959.13 -2688.4 -27291.81 -3105.23 959.13 -3105.23 -26574.49"
Ta 0.0 0.0 0.0 0.000414 -7e-06 0.000415
Ta 1.6678 1.6746 1.6662 -0.000414 7e-06 -0.000415
2
Lattice = "3.30520009995 0.0 0.0 -0.0137000000104 3.31570005417 0.0 -0.0162000004202 -0.0124000003561 3.30730009079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687388 stress="13516.93 3087.18 3651.46 3087.18 10100.35 2802.34 3651.46 2802.34 12865.9"
Ta 0.0 0.0 0.0 -0.000456 -0.000459 -0.000457
Ta 1.6376 1.6516 1.6536 0.000456 0.000459 0.000457
2
Lattice = "3.31599998474 0.0 0.0 0.000699999975041 3.31730008125 0.0 0.000600000028498 -0.0154999997467 3.32500004768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690664 stress="-4661.23 -151.07000000000002 -130.38 -151.07000000000002 -5113.86 3419.6 -130.38 3419.6 -7531.63"
Ta 0.0 0.0 0.0 -0.000432 0.0 0.0
Ta 1.6586 1.6509 1.6625 0.000432 0.0 0.0
2
Lattice = "3.3273999691 0.0 0.0 -0.0148999998346 3.32949995995 0.0 0.0137000000104 0.0154999997467 3.33450007439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68941 stress="-23795.190000000002 3133.63 -2900.7000000000003 3133.63 -24418.25 -3288.91 -2900.7000000000003 -3288.91 -25917.71"
Ta 0.0 0.0 0.0 3e-06 4e-06 -0.000416
Ta 1.6631 1.6725 1.6672 -3e-06 -4e-06 0.000416
2
Lattice = "3.32439994812 0.0 0.0 0.00760000012815 3.31010007858 0.0 0.00590000022203 0.0038999998942 3.31290006638" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690035 stress="-2106.9399999999996 -1695.3400000000001 -1317.1299999999999 -1695.3400000000001 2496.5299999999997 -868.58 -1317.1299999999999 -868.58 1598.99"
Ta 0.0 0.0 0.0 -0.000442 1e-06 0.000439
Ta 1.6689 1.657 1.6565 0.000442 -1e-06 -0.000439
2
Lattice = "3.32430005074 0.0 0.0 0.00910000037402 3.3289000988 0.0 -0.00740000000224 0.01600000076 3.33310008049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690015 stress="-20472.059999999998 -1926.96 1574.3700000000001 -1926.96 -21891.98 -3433.3999999999996 1574.3700000000001 -3433.3999999999996 -23153.19"
Ta 0.0 0.0 0.0 4e-06 -0.000422 0.000423
Ta 1.663 1.6724 1.6666 -4e-06 0.000422 -0.000423
2
Lattice = "3.32279992104 0.0 0.0 0.0130000002682 3.32789993286 0.0 -0.00899999961257 -0.001200000057 3.32439994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690752 stress="-14810.21 -2823.7999999999997 1946.96 -2823.7999999999997 -16361.699999999999 271.0 1946.96 271.0 -15278.02"
Ta 0.0 0.0 0.0 -3e-06 0.000424 0.0
Ta 1.6634 1.6634 1.6622 3e-06 -0.000424 0.0
2
Lattice = "3.30900001526 0.0 0.0 -0.0046999999322 3.33019995689 0.0 -0.00850000046194 0.00170000002254 3.30809998512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689825 stress="2936.71 1055.66 1878.49 1055.66 -3856.89 -383.2 1878.49 -383.2 3236.96"
Ta 0.0 0.0 0.0 -1e-06 0.000443 -0.000437
Ta 1.6479 1.666 1.654 1e-06 -0.000443 0.000437
2
Lattice = "3.32730007172 0.0 0.0 -0.0148000000045 3.31719994545 0.0 0.00960000045598 -0.0111999996006 3.32929992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690562 stress="-15582.82 3214.2400000000002 -2112.58 3214.2400000000002 -12428.97 2441.49 -2112.58 2441.49 -16168.56"
Ta 0.0 0.0 0.0 -0.000428 -1e-06 0.000428
Ta 1.661 1.653 1.6647 0.000428 1e-06 -0.000428
2
Lattice = "3.31780004501 0.0 0.0 -0.0141000002623 3.31990003586 0.0 -0.000199999994948 -0.00460000010207 3.33559989929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690622 stress="-12368.81 3035.58 36.589999999999996 3035.58 -13009.29 1003.22 36.589999999999996 1003.22 -17869.59"
Ta 0.0 0.0 0.0 0.000419 -0.00042 -1e-06
Ta 1.6518 1.6576 1.6678 -0.000419 0.00042 1e-06
2
Lattice = "3.31019997597 0.0 0.0 0.0127999996766 3.32069993019 0.0 0.0063000000082 -0.00170000002254 3.30509996414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688764 stress="8054.89 -2896.21 -1408.45 -2896.21 4644.51 375.59999999999997 -1408.45 375.59999999999997 9733.77"
Ta 0.0 0.0 0.0 -0.000446 4e-06 0.000445
Ta 1.6646 1.6595 1.6526 0.000446 -4e-06 -0.000445
2
Lattice = "3.31080007553 0.0 0.0 -0.00319999991916 3.31229996681 0.0 -0.00240000011399 0.00359999993816 3.32299995422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690011 stress="2899.77 713.48 536.4100000000001 713.48 2419.23 -804.18 536.4100000000001 -804.18 -1023.68"
Ta 0.0 0.0 0.0 1e-06 0.000438 -1e-06
Ta 1.6526 1.658 1.6615 -1e-06 -0.000438 1e-06
2
Lattice = "3.30539989471 0.0 0.0 0.00359999993816 3.31970000267 0.0 -0.0097000002861 -0.0120000001043 3.30390000343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687696 stress="13108.67 -840.56 2187.26 -840.56 8404.43 2733.05 2187.26 2733.05 13609.949999999999"
Ta 0.0 0.0 0.0 0.000444 0.000447 -0.000441
Ta 1.6497 1.6539 1.6519 -0.000444 -0.000447 0.000441
2
Lattice = "3.31929993629 0.0 0.0 0.00240000011399 3.32459998131 0.0 0.00540000014007 0.00109999999404 3.32540011406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.691019 stress="-10964.99 -525.81 -1177.09 -525.81 -12623.84 -241.71 -1177.09 -241.71 -12870.95"
Ta 0.0 0.0 0.0 0.000426 -0.000428 -1e-06
Ta 1.6636 1.6628 1.6627 -0.000426 0.000428 1e-06
2
Lattice = "3.31080007553 0.0 0.0 0.00350000010803 3.31130003929 0.0 -0.0135000003502 0.00310000008903 3.31500005722" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689025 stress="7287.55 -782.66 3041.1000000000004 -782.66 7135.919999999999 -692.63 3041.1000000000004 -692.63 5936.740000000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6504 1.6572 1.6575 0.0 0.0 0.0
2
Lattice = "3.30800008774 0.0 0.0 -0.00200000009499 3.33439993858 0.0 0.0111999996006 0.0130000002682 3.31060004234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689952 stress="508.71 421.52 -2451.6800000000003 421.52 -7909.360000000001 -2885.62 -2451.6800000000003 -2885.62 -315.85999999999996"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6586 1.6737 1.6553 0.0 0.0 0.0
2
Lattice = "3.3289000988 0.0 0.0 0.00820000004023 3.32640004158 0.0 -0.0105999996886 -0.0156999994069 3.31559991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-14693.78 -1821.97 2311.93 -1821.97 -13931.74 3407.2 2311.93 3407.2 -10544.75"
Ta 0.0 0.0 0.0 0.000429 -0.000429 -1e-06
Ta 1.6633 1.6553 1.6578 -0.000429 0.000429 1e-06
2
Lattice = "3.32290005684 0.0 0.0 0.0154999997467 3.31669998169 0.0 0.00870000012219 0.0142000000924 3.32319998741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690595 stress="-9023.58 -3411.2599999999998 -1934.4099999999999 -3411.2599999999998 -7071.44 -3121.81 -1934.4099999999999 -3121.81 -9087.630000000001"
Ta 0.0 0.0 0.0 0.000435 -0.000433 2e-06
Ta 1.6736 1.6654 1.6616 -0.000435 0.000433 -2e-06
2
Lattice = "3.3303000927 0.0 0.0 0.0146000003442 3.31329989433 0.0 0.0110999997705 0.00760000012815 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690231 stress="-18800.98 -3140.71 -2429.11 -3140.71 -13532.06 -1652.97 -2429.11 -1652.97 -20281.1"
Ta 0.0 0.0 0.0 4e-06 -0.000419 2e-06
Ta 1.678 1.6604 1.6676 -4e-06 0.000419 -2e-06
2
Lattice = "3.33489990234 0.0 0.0 0.0162000004202 3.32060003281 0.0 -0.00230000005104 0.01070000045 3.32109999657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690469 stress="-19225.86 -3508.14 482.12 -3508.14 -14795.67 -2294.36 482.12 -2294.36 -14933.130000000001"
Ta 0.0 0.0 0.0 -5e-06 0.000425 -0.000425
Ta 1.6744 1.6657 1.6605 5e-06 -0.000425 0.000425
2
Lattice = "3.31529998779 0.0 0.0 -0.00449999980628 3.31590008736 0.0 -0.00150000001304 -0.0077999997884 3.32039999962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-1223.53 989.7099999999999 330.42 989.7099999999999 -1425.84 1726.31 330.42 1726.31 -2854.88"
Ta 0.0 0.0 0.0 0.000437 0.000437 3e-06
Ta 1.6547 1.6541 1.6602 -0.000437 -0.000437 -3e-06
2
Lattice = "3.33599996567 0.0 0.0 0.0127999996766 3.31879997253 0.0 0.0046999999322 0.00219999998808 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="-26129.239999999998 -2719.4500000000003 -1009.22 -2719.4500000000003 -20885.58 -474.41 -1009.22 -474.41 -26139.41"
Ta 0.0 0.0 0.0 0.000416 -4e-06 0.000416
Ta 1.6768 1.6605 1.6681 -0.000416 4e-06 -0.000416
2
Lattice = "3.30529999733 0.0 0.0 -0.0137000000104 3.31130003929 0.0 -0.0113000003621 -0.00879999995232 3.31049990654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687426 stress="14036.429999999998 3100.8300000000004 2557.21 3100.8300000000004 12085.73 1993.28 2557.21 1993.28 12358.140000000001"
Ta 0.0 0.0 0.0 0.000442 -0.00045 -0.00045
Ta 1.6402 1.6512 1.6552 -0.000442 0.00045 0.00045
2
Lattice = "3.30550003052 0.0 0.0 -0.00620000017807 3.30990004539 0.0 0.0144999995828 -0.00209999992512 3.33089995384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689562 stress="4550.63 1373.71 -3248.75 1373.71 3169.0 478.2 -3248.75 478.2 -3584.6"
Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000443
Ta 1.6569 1.6539 1.6654 -4e-06 1e-06 0.000443
2
Lattice = "3.31920003891 0.0 0.0 0.0109999999404 3.31369996071 0.0 0.0155999995768 0.0151000004262 3.3273999691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.6904 stress="-6656.91 -2444.4 -3459.77 -2444.4 -4902.92 -3339.7000000000003 -3459.77 -3339.7000000000003 -9220.65"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6729 1.6644 1.6637 0.0 0.0 0.0
2
Lattice = "3.32829999924 0.0 0.0 0.00159999995958 3.32319998741 0.0 0.0164999999106 -0.0138999996707 3.32419991493" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690561 stress="-16787.82 -307.25 -3575.27 -307.25 -15202.7 3000.58 -3575.27 3000.58 -15509.24"
Ta 0.0 0.0 0.0 0.0 0.000423 3e-06
Ta 1.6732 1.6547 1.6621 0.0 -0.000423 -3e-06
2
Lattice = "3.33509993553 0.0 0.0 0.0 3.32529997826 0.0 0.00889999978244 0.0130000002682 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689107 stress="-28509.83 -17.12 -1893.91 -17.12 -25562.52 -2751.32 -1893.91 -2751.32 -28867.920000000002"
Ta 0.0 0.0 0.0 -2e-06 0.000408 0.00041
Ta 1.672 1.6692 1.6682 2e-06 -0.000408 -0.00041
2
Lattice = "3.33400011063 0.0 0.0 -0.0162000004202 3.30960011482 0.0 -0.0131000000983 -0.0115000000224 3.31579995155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690145 stress="-10872.289999999999 3539.75 2881.95 3539.75 -3120.2999999999997 2484.82 2881.95 2484.82 -5070.15"
Ta 0.0 0.0 0.0 -0.00044 -0.000434 -7e-06
Ta 1.6523 1.649 1.6579 0.00044 0.000434 7e-06
2
Lattice = "3.32870006561 0.0 0.0 0.00930000003427 3.33170008659 0.0 -0.00400000018999 -0.0147000001743 3.31769990921" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-17992.4 -2032.8300000000002 873.85 -2032.8300000000002 -18940.809999999998 3171.19 873.85 3171.19 -14593.14"
Ta 0.0 0.0 0.0 1e-06 4e-06 0.00042
Ta 1.667 1.6585 1.6589 -1e-06 -4e-06 -0.00042
2
Lattice = "3.32459998131 0.0 0.0 -0.00170000002254 3.30690002441 0.0 0.0126000000164 0.00930000003427 3.31570005417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689864 stress="-2068.5699999999997 357.16999999999996 -2815.44 357.16999999999996 3633.85 -2059.7599999999998 -2815.44 -2059.7599999999998 802.9"
Ta 0.0 0.0 0.0 0.000444 3e-06 -0.000442
Ta 1.6678 1.6581 1.6578 -0.000444 -3e-06 0.000442

600
examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz Normal file
View File

@ -0,0 +1,600 @@
4
Lattice = "4.20979976654 0.0 0.0 0.00079999997979 4.19229984283 0.0 0.00139999995008 -0.00289999996312 4.20120000839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437936 stress="32125.329999999998 -282.22 -267.48 -282.22 28704.550000000003 301.20000000000005 -267.48 301.20000000000005 19406.25"
Ta 2.1056 -0.0014 2.1006 -0.00024 -0.000831 -4.2e-05
Ta 2.1053 2.0961 0.0 0.00024 0.000831 4.2e-05
Ta 0.0011 2.0947 2.1006 0.000211 -2.8e-05 -7.8e-05
Ta 0.0 0.0 0.0 -0.000211 2.8e-05 7.8e-05
4
Lattice = "4.21169996262 0.0 0.0 -0.0197000000626 4.18310022354 0.0 0.0122999995947 -0.0172000005841 4.21549987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438504 stress="28580.99 4661.44 -2537.73 4661.44 21736.13 3777.39 -2537.73 3777.39 15422.61"
Ta 2.112 -0.0086 2.1078 -8.5e-05 0.000609 -0.000432
Ta 2.096 2.0916 0.0 8.5e-05 -0.000609 0.000432
Ta -0.0037 2.083 2.1078 -7.9e-05 -0.000591 -0.00044
Ta 0.0 0.0 0.0 7.9e-05 0.000591 0.00044
4
Lattice = "4.20760011673 0.0 0.0 0.00839999970049 4.19579982758 0.0 -0.0108000002801 0.00989999994636 4.19500017166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436378 stress="32906.770000000004 -1998.4299999999998 2448.51 -1998.4299999999998 31390.95 -2209.73 2448.51 -2209.73 20534.55"
Ta 2.1068 4.2007 2.0975 4.9e-05 0.00037 -0.000158
Ta 2.108 2.0979 0.0 -4.9e-05 -0.00037 0.000158
Ta -0.0012 2.1028 2.0975 4.9e-05 0.00037 -0.000158
Ta 0.0 0.0 0.0 -4.9e-05 -0.00037 0.000158
4
Lattice = "4.21610021591 0.0 0.0 -0.0186000000685 4.20079994202 0.0 -0.0110999997705 -0.0149999996647 4.195499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441551 stress="27882.2 4157.13 2708.72 4157.13 24066.9 3156.97 2708.72 3156.97 13737.52"
Ta 2.0839 4.1933 2.0977 6.8e-05 -4.7e-05 0.000367
Ta 2.0987 2.1004 0.0 0.000703 0.000158 -0.000404
Ta -0.0148 2.0929 2.0977 -0.000703 -0.000158 0.000404
Ta 0.0 0.0 0.0 -6.8e-05 4.7e-05 -0.000367
4
Lattice = "4.18009996414 0.0 0.0 -0.00079999997979 4.19099998474 0.0 -0.00109999999404 -0.0186000000685 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416957 stress="47483.73 251.66 89.96 251.66 51115.740000000005 3817.67 89.96 3817.67 39271.009999999995"
Ta 2.0895 -0.0093 2.0952 -0.000287 7.5e-05 -0.000462
Ta 2.0896 2.0955 0.0 0.000287 -7.5e-05 0.000462
Ta 4.1791 2.0862 2.0952 0.00038 6.8e-05 -0.000503
Ta 0.0 0.0 0.0 -0.00038 -6.8e-05 0.000503
4
Lattice = "4.21759986877 0.0 0.0 0.00989999994636 4.20160007477 0.0 -0.0164999999106 0.000600000028498 4.1861000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440495 stress="30412.84 -2230.41 3936.28 -2230.41 27956.19 -314.22 3936.28 -314.22 16511.39"
Ta 2.1006 0.0003 2.093 -0.000512 -1.6e-05 0.000315
Ta 2.1138 2.1008 0.0 -0.000516 -1.4e-05 -0.000327
Ta 4.2143 2.1011 2.093 0.000516 1.4e-05 0.000327
Ta 0.0 0.0 0.0 0.000512 1.6e-05 -0.000315
4
Lattice = "4.20800018311 0.0 0.0 -0.00609999988228 4.19269990921 0.0 0.0185000002384 0.00510000018403 4.20429992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437972 stress="30692.39 1017.5300000000001 -3953.9 1017.5300000000001 27371.22 -937.5 -3953.9 -937.5 18526.5"
Ta 2.1071 4.1952 2.1022 0.000867 0.001178 -0.000599
Ta 2.101 2.0964 0.0 -0.000867 -0.001178 0.000599
Ta 4.2142 2.0989 2.1022 -3.6e-05 -0.000335 -0.000411
Ta 0.0 0.0 0.0 3.6e-05 0.000335 0.000411
4
Lattice = "4.20389986038 0.0 0.0 0.0109999999404 4.21560001373 0.0 -0.0149999996647 -0.0195000004023 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44586 stress="13322.5 -1851.3999999999999 2698.2400000000002 -1851.3999999999999 15084.53 4168.71 2698.2400000000002 4168.71 3183.15"
Ta 2.0944 -0.0097 2.1085 0.000605 -0.001004 0.000354
Ta 2.1075 2.1078 0.0 -0.000787 0.00036 -0.000493
Ta 4.2019 2.098 2.1085 0.000145 0.000977 0.000593
Ta 0.0 0.0 0.0 3.7e-05 -0.000333 -0.000454
4
Lattice = "4.20989990234 0.0 0.0 0.0194000005722 4.18979978561 0.0 0.0187999997288 -0.00710000004619 4.1998000145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435744 stress="32866.979999999996 -4705.08 -4510.19 -4705.08 27538.81 1684.04 -4510.19 1684.04 19619.25"
Ta 2.1338 4.1862 2.0999 -0.000654 0.000551 -0.000151
Ta 2.1146 2.0949 0.0 0.000654 -0.000551 0.000151
Ta 0.0191 2.0913 2.0999 0.000168 0.00073 -0.000338
Ta 0.0 0.0 0.0 -0.000168 -0.00073 0.000338
4
Lattice = "4.20370006561 0.0 0.0 -0.00999999977648 4.18909978867 0.0 0.0038999998942 0.0115999998525 4.21619987488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438209 stress="27954.8 2323.13 -793.2399999999999 2323.13 23969.38 -2424.6400000000003 -793.2399999999999 -2424.6400000000003 15680.8"
Ta 2.1038 0.0058 2.1081 0.000328 -0.000478 -1.9e-05
Ta 2.0969 2.0945 0.0 -0.000328 0.000478 1.9e-05
Ta -0.003 2.1003 2.1081 -0.000328 0.000478 1.9e-05
Ta 0.0 0.0 0.0 0.000328 -0.000478 -1.9e-05
4
Lattice = "4.19409990311 0.0 0.0 -0.00949999969453 4.18279981613 0.0 -0.00359999993816 0.0146000003442 4.20279979706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42629 stress="40994.259999999995 1984.0500000000002 678.41 1984.0500000000002 38515.95 -2950.21 678.41 -2950.21 30369.28"
Ta 2.0953 0.0073 2.1014 -0.000264 2.1e-05 -3e-06
Ta 2.0923 2.0914 0.0 0.000264 -2.1e-05 3e-06
Ta -0.0065 2.0987 2.1014 -0.000264 2.1e-05 -3e-06
Ta 0.0 0.0 0.0 0.000264 -2.1e-05 3e-06
4
Lattice = "4.21500015259 0.0 0.0 0.00240000011399 4.2077999115 0.0 0.00559999980032 -0.00430000014603 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443301 stress="25318.89 -582.25 -1370.1399999999999 -582.25 24260.940000000002 1009.18 -1370.1399999999999 1009.18 11853.45"
Ta 2.1103 -0.0021 2.0957 2.5e-05 -0.00092 0.000616
Ta 2.1087 2.1039 0.0 -3.1e-05 0.000243 -0.000622
Ta 0.004 2.1017 2.0957 4e-05 0.000897 0.000626
Ta 0.0 0.0 0.0 -3.4e-05 -0.00022 -0.000621
4
Lattice = "4.21619987488 0.0 0.0 -0.0207000002265 4.1875 0.0 -0.00230000005104 0.00730000017211 4.20310020447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439002 stress="30242.61 4765.59 418.83 4765.59 23708.24 -1576.43 418.83 -1576.43 16414.149999999998"
Ta 2.0863 4.1911 2.1015 -0.00067 0.000288 0.000472
Ta 2.0977 2.0937 0.0 0.000637 0.000248 -0.000453
Ta 4.2047 2.0974 2.1015 6.7e-05 -0.00028 0.000455
Ta 0.0 0.0 0.0 -3.3e-05 -0.000255 -0.000474
4
Lattice = "4.21169996262 0.0 0.0 -0.0137999998406 4.18540000916 0.0 0.00350000010803 0.016799999401 4.19210004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432438 stress="38865.54 2976.27 -1187.3700000000001 2976.27 32433.36 -3670.5899999999997 -1187.3700000000001 -3670.5899999999997 24012.71"
Ta 2.0938 4.1938 2.0961 0.000109 1.5e-05 -0.000266
Ta 2.0989 2.0927 0.0 0.000626 -5.5e-05 0.000181
Ta -0.0051 2.1011 2.0961 -0.000626 5.5e-05 -0.000181
Ta 0.0 0.0 0.0 -0.000109 -1.5e-05 0.000266
4
Lattice = "4.18310022354 0.0 0.0 -0.00300000002608 4.18790006638 0.0 0.0161000005901 -0.0153999999166 4.18289995193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.412654 stress="53423.5 705.21 -3760.97 705.21 56329.25 3452.61 -3760.97 3452.61 44823.36"
Ta 2.0996 -0.0077 2.0915 0.000209 0.000715 -0.000359
Ta 2.09 2.094 0.0 0.000554 -0.000722 0.000333
Ta 0.0066 2.0863 2.0915 -0.000628 -0.000725 -0.000262
Ta 0.0 0.0 0.0 -0.000135 0.000731 0.000288
4
Lattice = "4.19859981537 0.0 0.0 -0.00520000001416 4.21680021286 0.0 -0.000199999994948 0.00190000003204 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443231 stress="21408.78 997.66 2.63 997.66 23951.809999999998 -420.08 2.63 -420.08 10910.34"
Ta 2.094 4.2177 2.1012 -4.8e-05 0.000221 -0.000815
Ta 2.0967 2.1084 0.0 4.8e-05 -0.000221 0.000815
Ta 4.1959 2.1093 2.1012 -4.8e-05 0.000221 -0.000815
Ta 0.0 0.0 0.0 4.8e-05 -0.000221 0.000815
4
Lattice = "4.21309995651 0.0 0.0 0.00989999994636 4.17939996719 0.0 -0.0111999996006 -0.0109000001103 4.19469976425" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.431513 stress="38571.840000000004 -2057.94 2001.0400000000002 -2057.94 31128.620000000003 2212.8199999999997 2001.0400000000002 2212.8199999999997 25395.620000000003"
Ta 2.101 -0.0054 2.0973 -0.000812 -0.000699 0.000382
Ta 2.1115 2.0897 0.0 -5.2e-05 0.000172 -0.000317
Ta 4.2124 2.0842 2.0973 0.000823 0.000706 0.000273
Ta 0.0 0.0 0.0 4.1e-05 -0.000179 -0.000337
4
Lattice = "4.21220016479 0.0 0.0 0.00730000017211 4.19630002975 0.0 0.00209999992512 -0.0115000000224 4.18480014801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435608 stress="35907.1 -1805.28 -643.2900000000001 -1805.28 32898.1 2687.74 -643.2900000000001 2687.74 21620.26"
Ta 2.1144 4.1905 2.0924 0.000371 0.000304 -3e-06
Ta 2.1097 2.0981 0.0 0.000371 0.000304 -3e-06
Ta 0.0047 2.0924 2.0924 -0.000371 -0.000304 3e-06
Ta 0.0 0.0 0.0 -0.000371 -0.000304 3e-06
4
Lattice = "4.18069982529 0.0 0.0 -0.0109000001103 4.21169996262 0.0 -0.00529999984428 0.00520000001416 4.21330022812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437689 stress="23769.33 2509.14 1235.52 2509.14 31281.32 -1087.23 1235.52 -1087.23 17393.4"
Ta 2.0768 4.2143 2.1067 -0.000106 -0.000368 -0.000493
Ta 2.0849 2.1058 0.0 0.000106 0.000368 0.000493
Ta 4.1726 2.1084 2.1067 0.000104 0.000319 -0.000489
Ta 0.0 0.0 0.0 -0.000104 -0.000319 0.000489
4
Lattice = "4.18959999084 0.0 0.0 0.0164999999106 4.20200014114 0.0 0.00899999961257 -0.0188999995589 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428447 stress="39131.659999999996 -3973.89 -2296.86 -3973.89 42258.21 4597.84 -2296.86 4597.84 29361.260000000002"
Ta 2.0993 -0.0094 2.0951 0.000613 -0.000529 0.000975
Ta 2.1031 2.101 0.0 -0.000613 0.000529 -0.000975
Ta 0.0128 2.0916 2.0951 -0.000208 -0.000185 0.000662
Ta 0.0 0.0 0.0 0.000208 0.000185 -0.000662
4
Lattice = "4.18120002747 0.0 0.0 -0.000399999989895 4.21000003815 0.0 0.00460000010207 0.0187999997288 4.19910001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432255 stress="29757.62 -182.62 -536.07 -182.62 36285.020000000004 -3344.74 -536.07 -3344.74 22592.0"
Ta 2.0929 0.0094 2.0995 -0.00013 1.7e-05 0.000285
Ta 2.0904 2.105 0.0 0.00013 -1.7e-05 -0.000285
Ta 0.0021 2.1144 2.0995 -0.00013 1.7e-05 0.000285
Ta 0.0 0.0 0.0 0.00013 -1.7e-05 -0.000285
4
Lattice = "4.21250009537 0.0 0.0 -0.0190999992192 4.2062997818 0.0 0.0172000005841 0.0121999997646 4.1968998909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442315 stress="24536.86 4406.19 -4080.28 4406.19 23952.329999999998 -2854.26 -4080.28 -2854.26 11636.13"
Ta 2.1149 0.0061 2.0984 -0.00079 -0.000901 0.000821
Ta 2.0967 2.1031 0.0 0.00079 0.000901 -0.000821
Ta -0.0009 2.1092 2.0984 -0.00026 0.000434 0.000757
Ta 0.0 0.0 0.0 0.00026 -0.000434 -0.000757
4
Lattice = "4.18179988861 0.0 0.0 0.0136000001803 4.21280002594 0.0 0.00310000008903 -0.0118000004441 4.20720005035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436613 stress="25874.06 -3205.31 -821.0 -3205.31 32985.54 2726.66 -821.0 2726.66 19695.18"
Ta 2.0925 -0.0059 2.1036 -0.000254 -3.3e-05 -7.2e-05
Ta 2.0977 2.1064 0.0 0.000254 3.3e-05 7.2e-05
Ta 0.0084 2.1005 2.1036 -0.000254 -3.3e-05 -7.2e-05
Ta 0.0 0.0 0.0 0.000254 3.3e-05 7.2e-05
4
Lattice = "4.20440006256 0.0 0.0 -0.00430000014603 4.18720006943 0.0 0.0116999996826 0.0206000003964 4.19589996338" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430825 stress="38754.51 1016.0100000000001 -2801.6 1016.0100000000001 34556.35 -4530.67 -2801.6 -4530.67 26227.129999999997"
Ta 2.108 0.0103 2.0979 0.000384 -3.4e-05 0.000554
Ta 2.1 2.0936 0.0 0.000373 -0.000115 -0.00061
Ta 0.0037 2.1039 2.0979 -0.000373 0.000115 0.00061
Ta 0.0 0.0 0.0 -0.000384 3.4e-05 -0.000554
4
Lattice = "4.1888999939 0.0 0.0 0.0038999998942 4.20720005035 0.0 -0.0144999995828 0.0156999994069 4.19560003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43312 stress="29781.53 -523.96 3434.8399999999997 -523.96 33821.21 -3382.98 3434.8399999999997 -3382.98 20448.34"
Ta 2.0911 4.215 2.0978 2.8e-05 0.00036 4.3e-05
Ta 2.0964 2.1036 0.0 -2.8e-05 -0.00036 -4.3e-05
Ta -0.0053 2.1114 2.0978 2.8e-05 0.00036 4.3e-05
Ta 0.0 0.0 0.0 -2.8e-05 -0.00036 -4.3e-05
4
Lattice = "4.21330022812 0.0 0.0 0.000699999975041 4.1810002327 0.0 0.0054999999702 -0.00949999969453 4.19969987869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434347 stress="37957.909999999996 -320.79 -1076.83 -320.79 30562.539999999997 2073.23 -1076.83 2073.23 23518.02"
Ta 2.1094 -0.0047 2.0998 -8.7e-05 -0.000391 0.000502
Ta 2.107 2.0905 0.0 8.7e-05 0.000391 -0.000502
Ta 0.0031 2.0858 2.0998 -8.7e-05 -0.000391 0.000502
Ta 0.0 0.0 0.0 8.7e-05 0.000391 -0.000502
4
Lattice = "4.20370006561 0.0 0.0 0.00340000004508 4.18830013275 0.0 -0.00089999998454 0.00980000011623 4.19320011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430573 stress="38159.329999999994 -261.17 350.0 -261.17 35372.36 -2364.75 350.0 -2364.75 25174.510000000002"
Ta 2.1014 0.0049 2.0966 0.000389 -0.00053 2.4e-05
Ta 2.1036 2.0941 0.0 -0.000389 0.00053 -2.4e-05
Ta 0.0013 2.099 2.0966 -0.000389 0.00053 -2.4e-05
Ta 0.0 0.0 0.0 0.000389 -0.00053 2.4e-05
4
Lattice = "4.20860004425 0.0 0.0 -0.00989999994636 4.20669984818 0.0 -0.0154999997467 0.00520000001416 4.21969985962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445665 stress="14174.23 2425.32 3028.21 2425.32 15030.34 -809.6999999999999 3028.21 -809.6999999999999 2911.0299999999997"
Ta 2.0966 0.0026 2.1098 -0.000412 -0.000614 0.000581
Ta 2.0994 2.1033 0.0 -0.00059 0.000627 -0.000659
Ta 4.1959 2.1059 2.1098 0.000541 0.000424 0.000445
Ta 0.0 0.0 0.0 0.000461 -0.000437 -0.000367
4
Lattice = "4.19920015335 0.0 0.0 0.0185000002384 4.19920015335 0.0 -0.0126000000164 0.00540000014007 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435898 stress="32203.23 -4272.68 2945.41 -4272.68 31706.99 -1474.9 2945.41 -1474.9 21250.72"
Ta 2.0933 0.0027 2.1007 0.00043 -1.3e-05 0.000192
Ta 2.1088 2.0996 0.0 0.00122 -8.7e-05 -0.000171
Ta 0.003 2.1023 2.1007 -0.00122 8.7e-05 0.000171
Ta 0.0 0.0 0.0 -0.00043 1.3e-05 -0.000192
4
Lattice = "4.2108001709 0.0 0.0 0.0163000002503 4.21479988098 0.0 0.01070000045 0.00499999988824 4.18380022049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442107 stress="28916.579999999998 -3579.5699999999997 -2277.82 -3579.5699999999997 29458.98 -1392.66 -2277.82 -1392.66 14592.84"
Ta 2.1108 0.0025 2.0919 -0.000298 4e-05 1.5e-05
Ta 2.1136 2.1074 0.0 -0.000298 4e-05 1.5e-05
Ta 0.0135 2.1099 2.0919 0.000298 -4e-05 -1.5e-05
Ta 0.0 0.0 0.0 0.000298 -4e-05 -1.5e-05
4
Lattice = "4.19960021973 0.0 0.0 0.00079999997979 4.18790006638 0.0 -0.0054999999702 0.00499999988824 4.21040010452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434432 stress="33222.78 -147.47 1254.14 -147.47 29633.84 -1145.8 1254.14 -1145.8 20687.69"
Ta 2.097 0.0025 2.1052 0.00033 -1.2e-05 0.000134
Ta 2.1002 2.094 0.0 -0.000357 -0.00057 -0.000134
Ta 4.1972 2.0964 2.1052 0.000357 0.00057 0.000134
Ta 0.0 0.0 0.0 -0.00033 1.2e-05 -0.000134
4
Lattice = "4.18860006332 0.0 0.0 0.00829999987036 4.19880008698 0.0 0.00680000009015 -0.0104999998584 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436308 stress="26865.34 -1570.0700000000002 -1633.81 -1570.0700000000002 30088.280000000002 2199.78 -1633.81 2199.78 18762.14"
Ta 2.0977 -0.0052 2.1086 0.000219 -0.000492 -0.000515
Ta 2.0984 2.0994 0.0 0.000816 0.000404 0.000554
Ta 0.0076 2.0942 2.1086 -0.000816 -0.000404 -0.000554
Ta 0.0 0.0 0.0 -0.000219 0.000492 0.000515
4
Lattice = "4.1999001503 0.0 0.0 0.01600000076 4.18179988861 0.0 0.0184000004083 0.00219999998808 4.19189977646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.423938 stress="45156.3 -3736.32 -4044.29 -3736.32 42163.939999999995 -272.71000000000004 -4044.29 -272.71000000000004 33401.829999999994"
Ta 2.1091 0.0011 2.0959 0.00063 0.000124 0.000424
Ta 2.1079 2.0909 0.0 0.000645 0.000127 -0.000216
Ta 0.0172 2.092 2.0959 -0.000645 -0.000127 0.000216
Ta 0.0 0.0 0.0 -0.00063 -0.000124 -0.000424
4
Lattice = "4.18540000916 0.0 0.0 0.00910000037402 4.20340013504 0.0 -0.00449999980628 0.0206000003964 4.19199991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428115 stress="33159.950000000004 -2037.96 1037.3300000000002 -2037.96 36902.979999999996 -4264.8 1037.3300000000002 -4264.8 24342.199999999997"
Ta 2.0905 0.0103 2.096 -0.000408 0.000133 9e-06
Ta 2.0973 2.1017 0.0 -0.000408 0.000133 9e-06
Ta 0.0023 2.112 2.096 0.000408 -0.000133 -9e-06
Ta 0.0 0.0 0.0 0.000408 -0.000133 -9e-06
4
Lattice = "4.20219993591 0.0 0.0 -0.0137000000104 4.18510007858 0.0 0.0170000009239 0.000399999989895 4.19110012054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4269 stress="42344.0 2996.3700000000003 -4106.58 2996.3700000000003 39499.920000000006 161.89000000000001 -4106.58 161.89000000000001 29485.66"
Ta 2.1096 0.0002 2.0955 3.6e-05 -2.9e-05 0.000575
Ta 2.0943 2.0925 0.0 -0.000498 0.000956 -0.000492
Ta 0.0017 2.0928 2.0955 5e-06 -0.000949 0.000486
Ta 0.0 0.0 0.0 0.000457 2.2e-05 -0.000569
4
Lattice = "4.18289995193 0.0 0.0 0.00159999995958 4.179500103 0.0 -0.00310000008903 0.0133999995887 4.209400177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.421142 stress="44099.57 -461.53 789.15 -461.53 41820.810000000005 -2469.31 789.15 -2469.31 34193.81"
Ta 2.0899 0.0067 2.1047 0.000191 0.000394 1e-06
Ta 2.0922 2.0898 0.0 0.000613 -0.00044 1.7e-05
Ta -0.0007 2.0965 2.1047 -0.000794 -0.000378 -7e-06
Ta 0.0 0.0 0.0 -1e-05 0.000423 -1e-05
4
Lattice = "4.21260023117 0.0 0.0 0.0207000002265 4.19000005722 0.0 0.00159999995958 -0.00769999995828 4.18440008163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432233 stress="39750.03 -4610.75 -478.2 -4610.75 34854.11 1877.37 -478.2 1877.37 25710.550000000003"
Ta 2.1071 -0.0038 2.0922 0.000289 -0.000207 -3e-06
Ta 2.1167 2.095 0.0 -0.000289 0.000207 3e-06
Ta 0.0112 2.0912 2.0922 -0.000287 -0.000233 1e-06
Ta 0.0 0.0 0.0 0.000287 0.000233 -1e-06
4
Lattice = "4.19710016251 0.0 0.0 0.017899999395 4.18270015717 0.0 -0.00960000045598 -0.01600000076 4.20739984512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.429408 stress="37387.92 -3190.48 1878.9499999999998 -3190.48 32357.480000000003 3103.4700000000003 1878.9499999999998 3103.4700000000003 25220.76"
Ta 2.0938 -0.008 2.1037 -0.000335 0.000327 5.2e-05
Ta 2.1075 2.0914 0.0 0.000335 -0.000327 -5.2e-05
Ta 0.0042 2.0834 2.1037 -0.000324 -0.000492 4.2e-05
Ta 0.0 0.0 0.0 0.000324 0.000492 -4.2e-05
4
Lattice = "4.21169996262 0.0 0.0 -0.00689999992028 4.20370006561 0.0 0.00150000001304 -0.00920000020415 4.21269989014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445145 stress="18335.4 1673.0 -228.65 1673.0 16239.820000000002 2082.03 -228.65 2082.03 6136.77"
Ta 2.0997 4.1991 2.1063 6.7e-05 -0.000114 0.000643
Ta 2.1024 2.1018 0.0 -9e-05 0.000831 -0.000669
Ta -0.0027 2.0973 2.1063 9e-05 -0.000831 0.000669
Ta 0.0 0.0 0.0 -6.7e-05 0.000114 -0.000643
4
Lattice = "4.19729995728 0.0 0.0 0.00370000000112 4.20749998093 0.0 0.0143999997526 -0.00310000008903 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435868 stress="32126.109999999997 -1008.08 -3338.91 -1008.08 34042.35 685.31 -3338.91 685.31 21906.06"
Ta 2.1095 4.2059 2.0958 0.000735 0.000174 -0.00065
Ta 2.1005 2.1037 0.0 0.000783 0.000746 0.000651
Ta 0.0091 2.1022 2.0958 -0.00125 -0.00074 -0.00065
Ta 0.0 0.0 0.0 -0.000268 -0.00018 0.00065
4
Lattice = "4.18669986725 0.0 0.0 0.018200000748 4.22060012817 0.0 0.00449999980628 -0.00139999995008 4.19939994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439663 stress="24909.960000000003 -4206.58 -1004.1899999999999 -4206.58 31036.64 543.86 -1004.1899999999999 543.86 16832.42"
Ta 2.0956 -0.0007 2.0997 0.000559 -2.8e-05 1e-06
Ta 2.1025 2.1103 0.0 -0.000559 2.8e-05 -1e-06
Ta 0.0114 2.1096 2.0997 -0.000559 2.8e-05 -1e-06
Ta 0.0 0.0 0.0 0.000559 -2.8e-05 1e-06
4
Lattice = "4.1998000145 0.0 0.0 -0.0163000002503 4.19570016861 0.0 0.01070000045 -0.0124000003561 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428287 stress="41731.25 3757.21 -2445.36 3757.21 41051.920000000006 2856.2799999999997 -2445.36 2856.2799999999997 30297.370000000003"
Ta 2.1053 -0.0062 2.092 -0.00054 -0.000412 -0.000306
Ta 2.0917 2.0978 0.0 0.00054 0.000412 0.000306
Ta 4.197 2.0916 2.092 2.3e-05 0.0004 -0.000316
Ta 0.0 0.0 0.0 -2.3e-05 -0.0004 0.000316
4
Lattice = "4.1970000267 0.0 0.0 0.0194000005722 4.1888999939 0.0 -0.00179999996908 -0.0136000001803 4.18779993057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.424584 stress="44875.270000000004 -4458.47 289.83 -4458.47 43234.76 3197.07 289.83 3197.07 33469.479999999996"
Ta 2.0976 -0.0068 2.0939 5.4e-05 -0.000398 -1e-06
Ta 2.1082 2.0944 0.0 -5.4e-05 0.000398 1e-06
Ta 0.0088 2.0876 2.0939 -5.4e-05 0.000398 1e-06
Ta 0.0 0.0 0.0 5.4e-05 -0.000398 -1e-06
4
Lattice = "4.18450021744 0.0 0.0 0.0130000002682 4.18849992752 0.0 -0.0195000004023 -0.00370000000112 4.18139982224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.413045 stress="50367.32 -3261.88 3822.1099999999997 -3261.88 50402.17 705.52 3822.1099999999997 705.52 39882.66"
Ta 2.0825 -0.0018 2.0907 -5.1e-05 -0.000344 -1e-06
Ta 2.0988 2.0943 0.0 -0.000738 -0.000336 2.6e-05
Ta 4.1812 2.0924 2.0907 0.000738 0.000336 -2.6e-05
Ta 0.0 0.0 0.0 5.1e-05 0.000344 1e-06
4
Lattice = "4.20609998703 0.0 0.0 0.0121999997646 4.20860004425 0.0 0.0104000000283 0.00490000005811 4.1810002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436994 stress="32291.899999999998 -2490.73 -2201.86 -2490.73 33006.25 -463.13 -2201.86 -463.13 19860.08"
Ta 2.1204 4.211 2.0905 0.000646 0.000444 0.000147
Ta 2.1092 2.1043 0.0 -0.000646 -0.000444 -0.000147
Ta 0.0113 2.1067 2.0905 0.000171 0.000448 0.000145
Ta 0.0 0.0 0.0 -0.000171 -0.000448 -0.000145
4
Lattice = "4.1939997673 0.0 0.0 -0.0175999999046 4.21909999847 0.0 -0.00359999993816 0.00300000002608 4.2079000473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443604 stress="18084.66 3671.56 781.26 3671.56 24730.91 -432.39 781.26 -432.39 9828.4"
Ta 2.0776 4.2206 2.104 0.000117 0.000438 -0.0005
Ta 2.0882 2.1096 0.0 -0.000117 -0.000438 0.0005
Ta -0.0106 2.1111 2.104 -1.1e-05 -0.000248 -0.000419
Ta 0.0 0.0 0.0 1.1e-05 0.000248 0.000419
4
Lattice = "4.19670009613 0.0 0.0 0.0144999995828 4.20499992371 0.0 -0.0154999997467 -0.00319999991916 4.21000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439718 stress="23536.32 -3142.14 3304.68 -3142.14 26048.2 678.5 3304.68 678.5 13870.050000000001"
Ta 2.0906 -0.0016 2.105 0.0 0.0 0.0
Ta 2.1056 2.1025 0.0 0.0 0.0 0.0
Ta -0.0005 2.1009 2.105 0.0 0.0 0.0
Ta 0.0 0.0 0.0 0.0 0.0 0.0
4
Lattice = "4.18400001526 0.0 0.0 -0.00139999995008 4.20389986038 0.0 -0.0186000000685 -0.0144999995828 4.21430015564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435527 stress="26601.199999999997 224.89999999999998 3984.39 224.89999999999998 32506.140000000003 3199.5499999999997 3984.39 3199.5499999999997 20323.48"
Ta 2.0813 4.1966 2.1072 -5.7e-05 0.000574 -0.000235
Ta 2.0913 2.102 0.0 5.7e-05 -0.000574 0.000235
Ta -0.01 2.0947 2.1072 7.8e-05 -6.3e-05 -0.000195
Ta 0.0 0.0 0.0 -7.8e-05 6.3e-05 0.000195
4
Lattice = "4.1810002327 0.0 0.0 0.00600000005215 4.22009992599 0.0 -0.00669999979436 -0.0204000007361 4.19239997864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434787 stress="30521.97 -1467.91 1403.6 -1467.91 38595.36 4398.91 1403.6 4398.91 23894.760000000002"
Ta 2.0872 -0.0102 2.0962 -0.000704 0.000292 6e-05
Ta 2.0935 2.1101 0.0 -0.000115 -0.000301 -1e-06
Ta 4.1806 2.0999 2.0962 0.000704 -0.000292 -6e-05
Ta 0.0 0.0 0.0 0.000115 0.000301 1e-06
4
Lattice = "4.2076997757 0.0 0.0 -0.00329999998212 4.18240022659 0.0 0.0197999998927 -0.0142999999225 4.20949983597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434929 stress="33106.05 400.43 -4376.98 400.43 26345.52 2747.71 -4376.98 2747.71 20304.05"
Ta 2.1104 4.1752 2.1048 0.000619 0.000224 -0.00034
Ta 2.1022 2.0912 0.0 0.000185 -0.00027 0.000324
Ta 0.0083 2.084 2.1048 -0.000828 0.000293 -0.000329
Ta 0.0 0.0 0.0 2.4e-05 -0.000248 0.000344
4
Lattice = "4.18709993362 0.0 0.0 -0.0137000000104 4.19210004807 0.0 -0.0206000003964 -0.00300000002608 4.2013001442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426499 stress="39883.59 3131.64 4730.58 3131.64 40703.380000000005 736.94 4730.58 736.94 30183.84"
Ta 2.0695 4.1906 2.1006 0.000281 -0.00046 0.000374
Ta 2.0867 2.096 0.0 -0.000281 0.00046 -0.000374
Ta 4.1699 2.0945 2.1006 0.000239 0.000426 0.000333
Ta 0.0 0.0 0.0 -0.000239 -0.000426 -0.000333
4
Lattice = "4.19180011749 0.0 0.0 0.00350000010803 4.20699977875 0.0 0.0201999992132 -0.0141000002623 4.20459985733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437025 stress="28895.21 -1353.89 -4533.7300000000005 -1353.89 33286.0 2779.0699999999997 -4533.7300000000005 2779.0699999999997 20380.649999999998"
Ta 2.1095 4.1999 2.1023 0.000444 0.000256 2.5e-05
Ta 2.0977 2.1035 0.0 -0.000444 -0.000256 -2.5e-05
Ta 0.0119 2.0964 2.1023 -0.000371 0.000196 3.1e-05
Ta 0.0 0.0 0.0 0.000371 -0.000196 -3.1e-05
4
Lattice = "4.19680023193 0.0 0.0 -0.019999999553 4.19010019302 0.0 0.0148000000045 0.00449999980628 4.19729995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428937 stress="38946.02 4281.84 -3402.34 4281.84 36868.95 -1152.93 -3402.34 -1152.93 27927.85"
Ta 2.0858 4.1923 2.0986 -3.4e-05 0.000667 0.000439
Ta 2.0884 2.0951 0.0 3.4e-05 -0.000667 -0.000439
Ta -0.0026 2.0973 2.0986 -7.3e-05 -0.000101 0.000416
Ta 0.0 0.0 0.0 7.3e-05 0.000101 -0.000416
4
Lattice = "4.21390008926 0.0 0.0 -0.0159000009298 4.2077999115 0.0 -0.0115000000224 0.00680000009015 4.19169998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442516 stress="26548.37 3415.7000000000003 2464.46 3415.7000000000003 25895.34 -1426.55 2464.46 -1426.55 12731.93"
Ta 2.1012 0.0034 2.0958 -0.000117 -0.000115 0.000445
Ta 2.099 2.1039 0.0 0.000117 0.000115 -0.000445
Ta 4.2002 2.1073 2.0958 -0.000117 -0.000115 0.000445
Ta 0.0 0.0 0.0 0.000117 0.000115 -0.000445
4
Lattice = "4.18620014191 0.0 0.0 0.00319999991916 4.18989992142 0.0 0.00359999993816 0.0201999992132 4.21029996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428736 stress="36533.26 -472.27000000000004 -599.63 -472.27000000000004 38503.49 -4878.59 -599.63 -4878.59 28242.54"
Ta 2.0949 0.0101 2.1051 7.8e-05 0.000472 0.000488
Ta 2.0947 2.095 0.0 -7.8e-05 -0.000472 -0.000488
Ta 0.0034 2.1051 2.1051 3e-06 -0.000581 0.000458
Ta 0.0 0.0 0.0 -3e-06 0.000581 -0.000458
4
Lattice = "4.18650007248 0.0 0.0 -0.020300000906 4.20889997482 0.0 0.0177999995649 -0.0108000002801 4.19799995422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.433359 stress="31456.3 4402.04 -3820.04 4402.04 36583.71000000001 2243.03 -3820.04 2243.03 23228.44"
Ta 2.1021 -0.0054 2.099 0.000683 0.000409 2.2e-05
Ta 2.0831 2.1045 0.0 0.000136 -0.000401 -3.2e-05
Ta -0.0012 2.0991 2.099 -0.000683 -0.000409 -2.2e-05
Ta 0.0 0.0 0.0 -0.000136 0.000401 3.2e-05
4
Lattice = "4.18569993973 0.0 0.0 -0.0201999992132 4.21250009537 0.0 0.0132999997586 -0.0038999998942 4.21120023727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438799 stress="22841.29 4506.599999999999 -2944.67 4506.599999999999 28994.420000000002 787.89 -2944.67 787.89 15742.92"
Ta 2.0793 4.2105 2.1056 0.00025 0.000338 -9e-06
Ta 2.0828 2.1062 0.0 -0.000222 0.00033 -1.1e-05
Ta -0.0034 2.1043 2.1056 -0.00025 -0.000338 9e-06
Ta 0.0 0.0 0.0 0.000222 -0.00033 1.1e-05
4
Lattice = "4.20319986343 0.0 0.0 0.0133999995887 4.21220016479 0.0 0.0153000000864 0.016799999401 4.20030021667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441993 stress="22767.3 -2987.04 -3341.07 -2987.04 24394.9 -3697.02 -3341.07 -3697.02 11782.27"
Ta 2.1226 4.2206 2.1002 0.000406 4.3e-05 -0.000851
Ta 2.1083 2.1061 0.0 -0.000406 -4.3e-05 0.000851
Ta 4.2175 2.1145 2.1002 0.000406 4.3e-05 -0.000851
Ta 0.0 0.0 0.0 -0.000406 -4.3e-05 0.000851
4
Lattice = "4.20020008087 0.0 0.0 0.0159000009298 4.21250009537 0.0 0.00839999970049 0.00270000007004 4.19059991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439033 stress="31311.34 -2962.04 -2118.77 -2962.04 33332.84 -497.0 -2118.77 -497.0 19397.95"
Ta 2.1043 0.0014 2.0953 -0.000169 -0.000336 2e-06
Ta 2.108 2.1063 0.0 0.000307 -0.000319 4e-06
Ta 4.2123 2.1076 2.0953 0.000169 0.000336 -2e-06
Ta 0.0 0.0 0.0 -0.000307 0.000319 -4e-06
4
Lattice = "4.19460010529 0.0 0.0 -0.00380000006407 4.20300006866 0.0 0.00710000004619 0.00289999996312 4.20419979095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436967 stress="28199.07 1077.27 -1364.09 1077.27 30335.760000000002 -742.39 -1364.09 -742.39 18938.510000000002"
Ta 2.1009 0.0015 2.1021 -0.000397 -0.000899 -0.000183
Ta 2.0954 2.1015 0.0 0.000341 0.000174 0.00019
Ta 0.0017 2.1029 2.1021 -0.000267 0.000862 -0.0002
Ta 0.0 0.0 0.0 0.000324 -0.000137 0.000193
4
Lattice = "4.19649982452 0.0 0.0 0.0170000009239 4.18389987946 0.0 0.000500000023749 0.0197000000626 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427245 stress="39200.850000000006 -3187.19 -498.29 -3187.19 36589.530000000006 -4530.76 -498.29 -4530.76 27001.34"
Ta 2.0985 0.0099 2.1007 1e-05 -0.00045 2.8e-05
Ta 2.1067 2.092 0.0 0.000706 -0.000365 -4.5e-05
Ta 0.0088 2.1018 2.1007 -0.000706 0.000365 4.5e-05
Ta 0.0 0.0 0.0 -1e-05 0.00045 -2.8e-05
4
Lattice = "4.19409990311 0.0 0.0 -0.0157999992371 4.20200014114 0.0 -0.00249999994412 -0.00449999980628 4.21129989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438046 stress="26136.06 3578.57 621.48 3578.57 27841.36 1030.6 621.48 1030.6 16177.720000000001"
Ta 2.08 4.1997 2.1057 0.000264 0.000278 -0.000459
Ta 2.0891 2.101 0.0 0.000831 -0.000264 0.000454
Ta -0.0091 2.0987 2.1057 -0.000831 0.000264 -0.000454
Ta 0.0 0.0 0.0 -0.000264 -0.000278 0.000459
4
Lattice = "4.18219995499 0.0 0.0 -0.0186999998987 4.19169998169 0.0 0.00850000046194 -0.00270000007004 4.19329977036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.420083 stress="45896.659999999996 4350.44 -1715.56 4350.44 48179.94 571.0699999999999 -1715.56 571.0699999999999 36393.41"
Ta 2.0766 4.1903 2.0967 0.00046 0.001197 -0.000615
Ta 2.0818 2.0959 0.0 -0.00046 -0.001197 0.000615
Ta 4.1771 2.0945 2.0967 -0.000243 -0.00048 -0.000746
Ta 0.0 0.0 0.0 0.000243 0.00048 0.000746
4
Lattice = "4.21379995346 0.0 0.0 -0.00889999978244 4.20090007782 0.0 0.00829999987036 -0.0121999997646 4.2157998085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445247 stress="17199.95 2060.92 -1868.0 2060.92 14754.65 2656.7 -1868.0 2656.7 4564.79"
Ta 2.111 -0.0061 2.1079 0.000429 -0.000346 -2e-05
Ta 2.1024 2.1004 0.0 0.000445 0.000491 -1.1e-05
Ta 4.2135 2.0943 2.1079 -0.000429 0.000346 2e-05
Ta 0.0 0.0 0.0 -0.000445 -0.000491 1.1e-05
4
Lattice = "4.2171998024 0.0 0.0 -0.00249999994412 4.21280002594 0.0 0.0010000000475 -0.0208000000566 4.19570016861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446044 stress="19496.41 709.2 -122.84 709.2 18308.6 4583.75 -122.84 4583.75 6100.4"
Ta 2.1091 -0.0104 2.0979 0.000565 1.3e-05 -0.000312
Ta 2.1074 2.1064 0.0 -0.000565 -1.3e-05 0.000312
Ta -0.0007 2.096 2.0979 -0.000564 -1.2e-05 -0.000342
Ta 0.0 0.0 0.0 0.000564 1.2e-05 0.000342
4
Lattice = "4.20889997482 0.0 0.0 0.0163000002503 4.17980003357 0.0 -0.00310000008903 -0.017899999395 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434472 stress="34887.090000000004 -3559.16 445.12 -3559.16 27517.510000000002 4000.3399999999997 445.12 4000.3399999999997 21214.9"
Ta 2.1029 -0.0089 2.1046 -4.5e-05 -0.000191 0.000367
Ta 2.1126 2.0899 0.0 4.5e-05 0.000191 -0.000367
Ta 4.2155 2.081 2.1046 -4.5e-05 -0.000191 0.000367
Ta 0.0 0.0 0.0 4.5e-05 0.000191 -0.000367
4
Lattice = "4.21549987793 0.0 0.0 -0.0132999997586 4.21330022812 0.0 -0.0054999999702 0.0157999992371 4.18979978561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44458 stress="23231.31 2911.85 1091.22 2911.85 22696.98 -3466.5499999999997 1091.22 -3466.5499999999997 9663.7"
Ta 2.105 0.0079 2.0949 1.3e-05 0.000487 6e-06
Ta 2.1011 2.1067 0.0 -1.3e-05 -0.000487 -6e-06
Ta -0.0094 2.1146 2.0949 -1.3e-05 -0.000487 -6e-06
Ta 0.0 0.0 0.0 1.3e-05 0.000487 6e-06
4
Lattice = "4.20329999924 0.0 0.0 0.0104000000283 4.2093000412 0.0 0.00359999993816 -0.00270000007004 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441776 stress="25420.61 -1768.14 -1189.8899999999999 -1768.14 27462.18 568.28 -1189.8899999999999 568.28 14665.82"
Ta 2.1139 4.2079 2.1005 -0.00054 0.0004 0.000307
Ta 2.1069 2.1046 0.0 -0.000437 0.000188 -0.000353
Ta 0.007 2.1033 2.1005 0.000437 -0.000188 0.000353
Ta 0.0 0.0 0.0 0.00054 -0.0004 -0.000307
4
Lattice = "4.19390010834 0.0 0.0 -0.0154999997467 4.20030021667 0.0 0.0118000004441 -0.017100000754 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436389 stress="28175.18 3461.97 -2554.14 3461.97 29398.74 3490.6600000000003 -2554.14 3490.6600000000003 18104.420000000002"
Ta 2.1028 -0.0085 2.1047 0.000405 -0.000951 -0.000355
Ta 2.0892 2.1001 0.0 -0.000405 0.000951 0.000355
Ta 4.192 2.0916 2.1047 0.000387 0.000179 -0.000469
Ta 0.0 0.0 0.0 -0.000387 -0.000179 0.000469
4
Lattice = "4.2079000473 0.0 0.0 -0.0097000002861 4.21920013428 0.0 -0.00490000005811 -0.00999999977648 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446416 stress="19209.399999999998 2025.1299999999999 1589.1299999999999 2025.1299999999999 20626.989999999998 2446.81 1589.1299999999999 2446.81 6438.570000000001"
Ta 2.1015 -0.005 2.1006 -2.8e-05 -0.000105 -0.000311
Ta 2.0991 2.1096 0.0 2.8e-05 0.000105 0.000311
Ta -0.0073 2.1046 2.1006 -2.8e-05 -0.000105 -0.000311
Ta 0.0 0.0 0.0 2.8e-05 0.000105 0.000311
4
Lattice = "4.21920013428 0.0 0.0 0.00370000000112 4.21530008316 0.0 -0.001200000057 -9.99999974738e-05 4.21350002289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.449806 stress="9066.92 -618.3199999999999 80.69 -618.3199999999999 8795.18 242.32000000000002 80.69 242.32000000000002 -3831.06"
Ta 2.109 0.0 2.1067 -0.000377 -0.000342 0.00055
Ta 2.1115 2.1077 0.0 -0.001167 -0.000182 -0.000568
Ta 4.2204 2.1076 2.1067 0.001167 0.000182 0.000568
Ta 0.0 0.0 0.0 0.000377 0.000342 -0.00055
4
Lattice = "4.20060014725 0.0 0.0 0.00680000009015 4.19710016251 0.0 -0.0146000003442 0.0186000000685 4.17910003662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427189 stress="44173.07 -1484.73 3360.38 -1484.73 43201.93 -4284.93 3360.38 -4284.93 31256.18"
Ta 2.0998 4.2064 2.0896 -2.2e-05 -0.000426 -0.000366
Ta 2.1037 2.0985 0.0 2.2e-05 0.000426 0.000366
Ta -0.0039 2.1078 2.0896 -2.5e-05 0.000364 -0.000321
Ta 0.0 0.0 0.0 2.5e-05 -0.000364 0.000321
4
Lattice = "4.18919992447 0.0 0.0 0.0135000003502 4.20279979706 0.0 -0.0119000002742 0.00999999977648 4.1875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427857 stress="39322.19 -2611.56 2676.7 -2611.56 42055.02 -2182.03 2676.7 -2182.03 28576.71"
Ta 2.1022 4.2078 2.0938 -0.000527 -0.000167 -0.000317
Ta 2.1014 2.1014 0.0 -0.000703 1.2e-05 0.000454
Ta 0.0008 2.1064 2.0938 0.000703 -1.2e-05 -0.000454
Ta 0.0 0.0 0.0 0.000527 0.000167 0.000317
4
Lattice = "4.2079000473 0.0 0.0 -0.00980000011623 4.18940019608 0.0 0.0206000003964 0.0189999993891 4.21960020065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44004 stress="24518.6 2270.46 -4602.22 2270.46 19823.78 -4164.55 -4602.22 -4164.55 12729.210000000001"
Ta 2.1142 0.0095 2.1098 0.000377 -3.3e-05 1.1e-05
Ta 2.099 2.0947 0.0 0.000377 -3.3e-05 1.1e-05
Ta 0.0054 2.1042 2.1098 -0.000377 3.3e-05 -1.1e-05
Ta 0.0 0.0 0.0 -0.000377 3.3e-05 -1.1e-05
4
Lattice = "4.18559980392 0.0 0.0 -0.0141000002623 4.21939992905 0.0 0.00270000007004 -0.0183000005782 4.19519996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437214 stress="27548.75 3217.5699999999997 -517.42 3217.5699999999997 33898.46 4094.8900000000003 -517.42 4094.8900000000003 19872.68"
Ta 2.0941 -0.0091 2.0976 0.00078 -0.000197 -3.2e-05
Ta 2.0857 2.1097 0.0 0.000496 0.000489 5e-06
Ta -0.0057 2.1006 2.0976 -0.000496 -0.000489 -5e-06
Ta 0.0 0.0 0.0 -0.00078 0.000197 3.2e-05
4
Lattice = "4.18179988861 0.0 0.0 -0.00949999969453 4.19159984589 0.0 0.0148000000045 0.00139999995008 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.422628 stress="43385.56 2136.82 -3260.5400000000004 2136.82 46015.15 -518.6500000000001 -3260.5400000000004 -518.6500000000001 33939.47"
Ta 2.0888 4.1923 2.0995 -0.000281 -0.00027 -0.000582
Ta 2.0861 2.0958 0.0 0.000281 0.00027 0.000582
Ta 4.1844 2.0965 2.0995 0.000629 0.000286 -0.000561
Ta 0.0 0.0 0.0 -0.000629 -0.000286 0.000561
4
Lattice = "4.20370006561 0.0 0.0 -0.0200999993831 4.21630001068 0.0 -0.0164000000805 -0.0195000004023 4.20209980011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443535 stress="20218.039999999997 4818.6900000000005 3580.07 4818.6900000000005 21841.62 4429.02 3580.07 4429.02 8549.369999999999"
Ta 2.0736 4.2065 2.1011 -0.000398 0.000783 -0.000458
Ta 2.0918 2.1082 0.0 0.000398 -0.000783 0.000458
Ta -0.0182 2.0984 2.1011 -0.000248 -0.000173 -0.000438
Ta 0.0 0.0 0.0 0.000248 0.000173 0.000438
4
Lattice = "4.20109987259 0.0 0.0 0.00289999996312 4.2077999115 0.0 0.00179999996908 0.00260000000708 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439922 stress="27455.690000000002 -990.9599999999999 -176.72 -990.9599999999999 29472.14 -256.46000000000004 -176.72 -256.46000000000004 15890.19"
Ta 2.1015 0.0013 2.0994 -0.000776 -9.4e-05 0.000494
Ta 2.102 2.1039 0.0 -0.00018 1.1e-05 -0.000461
Ta 4.2034 2.1052 2.0994 0.000991 9.2e-05 0.000337
Ta 0.0 0.0 0.0 -3.5e-05 -9e-06 -0.00037
4
Lattice = "4.20909976959 0.0 0.0 0.00279999990016 4.19089984894 0.0 0.0129000004381 0.0113000003621 4.20370006561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437675 stress="30559.32 -328.34999999999997 -2999.48 -328.34999999999997 26504.989999999998 -2563.55 -2999.48 -2563.55 18218.93"
Ta 2.1138 4.1965 2.1019 0.000516 0.001068 -0.000754
Ta 2.1059 2.0955 0.0 0.000599 -0.000983 0.000746
Ta 0.0079 2.1011 2.1019 -0.000833 -0.000415 -0.000718
Ta 0.0 0.0 0.0 -0.000282 0.000331 0.000726
4
Lattice = "4.21960020065 0.0 0.0 -0.0164999999106 4.20809984207 0.0 0.00209999992512 -0.0104999998584 4.19619989395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445558 stress="21138.43 3552.79 -295.98 3552.79 19496.949999999997 2230.2599999999998 -295.98 2230.2599999999998 7402.18"
Ta 2.0944 4.2028 2.0981 -0.000489 0.000278 7.1e-05
Ta 2.1016 2.104 0.0 -0.000489 0.000278 7.1e-05
Ta -0.0072 2.0988 2.0981 0.000489 -0.000278 -7.1e-05
Ta 0.0 0.0 0.0 0.000489 -0.000278 -7.1e-05
4
Lattice = "4.18620014191 0.0 0.0 0.0142000000924 4.21759986877 0.0 0.00529999984428 0.000699999975041 4.20249986649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439106 stress="24311.969999999998 -3207.16 -1065.08 -3207.16 30723.109999999997 -53.699999999999996 -1065.08 -53.699999999999996 16577.88"
Ta 2.11 4.2179 2.1012 -0.000734 0.000343 0.000586
Ta 2.1002 2.1088 0.0 -0.000395 -0.000327 -0.000614
Ta 4.1959 2.1091 2.1012 0.000856 0.000318 0.000602
Ta 0.0 0.0 0.0 0.000273 -0.000334 -0.000574
4
Lattice = "4.19910001755 0.0 0.0 -0.0100999996066 4.21040010452 0.0 0.0163000002503 0.0195000004023 4.21479988098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443073 stress="21214.73 1620.02 -3139.49 1620.02 23804.07 -3361.12 -3139.49 -3361.12 11182.08"
Ta 2.0976 4.2201 2.1074 1.7e-05 0.000287 -2.2e-05
Ta 2.0945 2.1052 0.0 -1.7e-05 -0.000287 2.2e-05
Ta 4.2022 2.1149 2.1074 1.7e-05 0.000287 -2.2e-05
Ta 0.0 0.0 0.0 -1.7e-05 -0.000287 2.2e-05
4
Lattice = "4.20900011063 0.0 0.0 -0.0132999997586 4.19000005722 0.0 -0.00510000018403 0.0116999996826 4.21299982071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4397 stress="27256.09 2922.24 1093.0500000000002 2922.24 22439.64 -2593.18 1093.0500000000002 -2593.18 14372.06"
Ta 2.102 0.0059 2.1065 -0.000435 -0.000338 0.0
Ta 2.0979 2.095 0.0 -0.000572 0.000306 2.7e-05
Ta -0.0092 2.1009 2.1065 0.000572 -0.000306 -2.7e-05
Ta 0.0 0.0 0.0 0.000435 0.000338 0.0
4
Lattice = "4.18540000916 0.0 0.0 0.00499999988824 4.21269989014 0.0 -0.0170000009239 -0.0157999992371 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436374 stress="29413.82 -848.39 3021.03 -848.39 35818.05 3586.5499999999997 3021.03 3586.5499999999997 22359.57"
Ta 2.0892 4.2048 2.1011 0.000247 -0.000509 0.000473
Ta 2.0952 2.1063 0.0 -0.000247 0.000509 -0.000473
Ta 4.1794 2.0984 2.1011 0.000198 0.000499 0.000486
Ta 0.0 0.0 0.0 -0.000198 -0.000499 -0.000486
4
Lattice = "4.19089984894 0.0 0.0 0.00889999978244 4.18580007553 0.0 -0.00769999995828 -0.00370000000112 4.20340013504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426557 stress="41786.9 -1592.19 1901.3 -1592.19 40672.780000000006 565.31 1901.3 565.31 31476.21"
Ta 2.0916 -0.0018 2.1017 9.5e-05 -0.000938 -7.3e-05
Ta 2.0999 2.0929 0.0 -9e-06 0.000173 9e-06
Ta 0.0006 2.091 2.1017 -9.5e-05 0.000938 7.3e-05
Ta 0.0 0.0 0.0 9e-06 -0.000173 -9e-06
4
Lattice = "4.1985001564 0.0 0.0 -0.0179999992251 4.19869995117 0.0 -0.00079999997979 0.0184000004083 4.19780015945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434009 stress="33693.26 4132.23 124.97999999999999 4132.23 32953.46 -4050.66 124.97999999999999 -4050.66 22096.65"
Ta 2.0988 0.0092 2.0989 0.000663 0.000517 0.000224
Ta 2.0903 2.0994 0.0 -0.000663 -0.000517 -0.000224
Ta -0.0094 2.1086 2.0989 1.4e-05 -0.000453 7.2e-05
Ta 0.0 0.0 0.0 -1.4e-05 0.000453 -7.2e-05
4
Lattice = "4.20100021362 0.0 0.0 -0.00910000037402 4.19759988785 0.0 -0.00689999992028 0.00609999988228 4.20090007782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436262 stress="32759.129999999997 2409.49 1583.58 2409.49 32101.69 -912.27 1583.58 -912.27 21073.66"
Ta 2.088 4.2006 2.1005 -0.001062 0.001392 -0.000497
Ta 2.0959 2.0988 0.0 0.000982 -0.000276 0.000312
Ta -0.008 2.1019 2.1005 -4.7e-05 -0.001302 -6.7e-05
Ta 0.0 0.0 0.0 0.000128 0.000186 0.000252
4
Lattice = "4.21759986877 0.0 0.0 0.0156999994069 4.18800020218 0.0 0.00659999996424 0.0181000009179 4.18650007248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434505 stress="37654.36 -3876.7999999999997 -1440.8799999999999 -3876.7999999999997 32519.67 -4103.17 -1440.8799999999999 -4103.17 23829.38"
Ta 2.1278 4.197 2.0932 -0.000269 0.000298 0.000324
Ta 2.1166 2.094 0.0 0.000269 -0.000298 -0.000324
Ta 4.2287 2.103 2.0932 0.000297 0.000285 0.000327
Ta 0.0 0.0 0.0 -0.000297 -0.000285 -0.000327
4
Lattice = "4.19199991226 0.0 0.0 0.01070000045 4.21519994736 0.0 -0.0195000004023 0.0172000005841 4.19929981232" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438768 stress="27465.83 -1845.49 4487.129999999999 -1845.49 32725.54 -3897.0099999999998 4487.129999999999 -3897.0099999999998 17774.13"
Ta 2.0863 0.0086 2.0996 -0.000554 6.9e-05 0.000378
Ta 2.1013 2.1076 0.0 0.000554 -6.9e-05 -0.000378
Ta 4.1876 2.1162 2.0996 -9.3e-05 3.9e-05 0.000372
Ta 0.0 0.0 0.0 9.3e-05 -3.9e-05 -0.000372
4
Lattice = "4.20120000839 0.0 0.0 -0.00980000011623 4.21460008621 0.0 0.0137000000104 -0.0104000000283 4.19080018997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440254 stress="26850.75 1979.56 -3070.84 1979.56 30335.71 2128.91 -3070.84 2128.91 16599.23"
Ta 2.1074 -0.0052 2.0954 0.000286 -4.3e-05 -9.2e-05
Ta 2.0957 2.1073 0.0 -0.000286 4.3e-05 9.2e-05
Ta 4.2031 2.1021 2.0954 0.000286 -4.3e-05 -9.2e-05
Ta 0.0 0.0 0.0 -0.000286 4.3e-05 9.2e-05
4
Lattice = "4.18440008163 0.0 0.0 -0.0175000000745 4.18079996109 0.0 -0.0194000005722 0.0108000002801 4.21099996567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42286 stress="40368.11 3432.0 3719.6699999999996 3432.0 39974.420000000006 -1873.58 3719.6699999999996 -1873.58 31423.030000000002"
Ta 2.0825 0.0054 2.1055 -0.000359 6e-05 5.6e-05
Ta 2.0834 2.0904 0.0 0.000359 -6e-05 -5.6e-05
Ta 4.1659 2.0958 2.1055 0.000359 -6e-05 -5.6e-05
Ta 0.0 0.0 0.0 -0.000359 6e-05 5.6e-05
4
Lattice = "4.18879985809 0.0 0.0 -0.0208000000566 4.18480014801 0.0 -0.00730000017211 -0.0186999998987 4.19089984894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.418078 stress="45790.12 4993.91 1730.1100000000001 4993.91 45930.82 3649.4300000000003 1730.1100000000001 3649.4300000000003 35583.67"
Ta 2.0907 -0.0093 2.0955 0.000623 -0.000961 -0.000332
Ta 2.084 2.0924 0.0 -0.000626 -0.000189 0.000487
Ta 4.1747 2.083 2.0955 0.000372 0.001139 -0.000549
Ta 0.0 0.0 0.0 -0.000369 1e-05 0.000393
4
Lattice = "4.19479990005 0.0 0.0 -0.00620000017807 4.21269989014 0.0 -0.01600000076 -0.0153000000864 4.20469999313" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440513 stress="22841.39 1639.92 3610.02 1639.92 27085.86 3356.16 3610.02 3356.16 13927.91"
Ta 2.0894 -0.0076 2.1024 -0.000112 -0.000351 -0.000518
Ta 2.0943 2.1064 0.0 0.00016 -0.000267 0.000412
Ta -0.0111 2.0987 2.1024 -0.00016 0.000267 -0.000412
Ta 0.0 0.0 0.0 0.000112 0.000351 0.000518
4
Lattice = "4.18660020828 0.0 0.0 -0.0172000005841 4.17999982834 0.0 -0.0137000000104 0.0121999997646 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.409824 stress="54573.9 3803.25 2849.0 3803.25 53362.96 -2844.54 2849.0 -2844.54 43325.58"
Ta 2.0692 4.1861 2.092 0.000705 -1.8e-05 -0.000526
Ta 2.0847 2.09 0.0 -0.000705 1.8e-05 0.000526
Ta 4.1711 2.0961 2.092 0.000705 -1.8e-05 -0.000526
Ta 0.0 0.0 0.0 -0.000705 1.8e-05 0.000526
4
Lattice = "4.20060014725 0.0 0.0 0.00219999998808 4.19719982147 0.0 -0.0162000004202 -0.00079999997979 4.21750020981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440329 stress="24420.449999999997 -556.41 3615.46 -556.41 22664.89 379.38 3615.46 379.38 13111.85"
Ta 2.0922 -0.0004 2.1088 1.1e-05 9e-05 -0.000468
Ta 2.1014 2.0986 0.0 -1.1e-05 -9e-05 0.000468
Ta -0.007 2.0982 2.1088 1.1e-05 9e-05 -0.000468
Ta 0.0 0.0 0.0 -1.1e-05 -9e-05 0.000468
4
Lattice = "4.19640016556 0.0 0.0 0.00889999978244 4.20380020142 0.0 -0.0110999997705 0.0162000004202 4.20480012894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43773 stress="26565.65 -1735.6799999999998 2480.6400000000003 -1735.6799999999998 28315.010000000002 -3741.6200000000003 2480.6400000000003 -3741.6200000000003 17263.329999999998"
Ta 2.0927 0.0081 2.1024 -0.00063 -0.000147 2e-05
Ta 2.1026 2.1019 0.0 0.00063 0.000147 -2e-05
Ta -0.0011 2.11 2.1024 9.4e-05 3.4e-05 -2e-06
Ta 0.0 0.0 0.0 -9.4e-05 -3.4e-05 2e-06
4
Lattice = "4.18130016327 0.0 0.0 0.0177999995649 4.18319988251 0.0 -0.00340000004508 -0.0187999997288 4.19859981537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416525 stress="45103.520000000004 -3012.21 864.34 -3012.21 46101.13 4242.0 864.34 4242.0 36460.39"
Ta 2.089 -0.0094 2.0993 -0.000372 -6.9e-05 -1.6e-05
Ta 2.0996 2.0916 0.0 -0.000372 -6.9e-05 -1.6e-05
Ta 0.0072 2.0822 2.0993 0.000372 6.9e-05 1.6e-05
Ta 0.0 0.0 0.0 0.000372 6.9e-05 1.6e-05
4
Lattice = "4.19229984283 0.0 0.0 0.001200000057 4.20900011063 0.0 -0.0151000004262 -0.00659999996424 4.21150016785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440293 stress="27393.899999999998 -151.45 2769.0 -151.45 30944.28 1878.31 2769.0 1878.31 18332.49"
Ta 2.0886 -0.0033 2.1058 -0.00024 0.0 -0.000304
Ta 2.0967 2.1045 0.0 0.00024 0.0 0.000304
Ta 4.1853 2.1012 2.1058 0.000234 0.0 -0.000306
Ta 0.0 0.0 0.0 -0.000234 0.0 0.000306
4
Lattice = "4.18419981003 0.0 0.0 0.0206000003964 4.209400177 0.0 -0.0109999999404 -0.00480000022799 4.21589994431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43839 stress="21338.170000000002 -4162.9 2184.87 -4162.9 28153.19 1038.1 2184.87 1038.1 15498.07"
Ta 2.1072 4.207 2.1079 -1.6e-05 9e-06 0.00028
Ta 2.1024 2.1047 0.0 1.6e-05 -9e-06 -0.00028
Ta 4.189 2.1023 2.1079 -1.6e-05 9e-06 0.00028
Ta 0.0 0.0 0.0 1.6e-05 -9e-06 -0.00028
4
Lattice = "4.17980003357 0.0 0.0 0.00789999961853 4.21220016479 0.0 0.0197000000626 -0.00270000007004 4.2185997963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438916 stress="20722.52 -1865.4599999999998 -4386.49 -1865.4599999999998 29240.06 779.2900000000001 -4386.49 779.2900000000001 15461.880000000001"
Ta 2.0998 -0.0013 2.1093 -0.00064 -0.000286 9e-05
Ta 2.0939 2.1061 0.0 -0.000872 0.000312 -7.4e-05
Ta 4.1936 2.1048 2.1093 0.000872 -0.000312 7.4e-05
Ta 0.0 0.0 0.0 0.00064 0.000286 -9e-05

572
examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz Normal file
View File

@ -0,0 +1,572 @@
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.068761 stress="-2699.74 -3225.67 0.0 -3225.67 -11966.73 0.0 0.0 0.0 8811.74"
Ta 2.34759 1.66 0.09121 0.0 0.0 0.002389
Ta 0.0 0.0 0.09121 0.0 0.0 0.002389
Ta 0.0 1.66 2.3361 0.0 0.0 -0.010927
Ta 2.34759 0.0 2.3361 0.0 0.0 -0.010927
Ta 2.34759 1.66 4.68536 0.0 0.0 -0.004142
Ta 0.0 0.0 4.68536 0.0 0.0 -0.004142
Ta 0.0 1.66 7.03392 0.0 0.0 0.078092
Ta 2.34759 0.0 7.03392 0.0 0.0 0.078092
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.152903
Ta 0.0 0.0 9.38594 0.0 0.0 -0.152903
Ta 0.0 1.66 11.73648 0.0 0.0 -0.861147
Ta 2.34759 0.0 11.73648 0.0 0.0 -0.861147
Ta 3.52139 2.49 14.08712 0.0 0.0 0.861147
Ta 1.1738 0.83 14.08712 0.0 0.0 0.861147
Ta 1.1738 2.49 16.43764 0.0 0.0 0.152903
Ta 3.52139 0.83 16.43764 0.0 0.0 0.152903
Ta 3.52139 2.49 18.78966 0.0 0.0 -0.078092
Ta 1.1738 0.83 18.78966 0.0 0.0 -0.078092
Ta 1.1738 2.49 21.13823 0.0 0.0 0.004142
Ta 3.52139 0.83 21.13823 0.0 0.0 0.004142
Ta 3.52139 2.49 23.48739 0.0 0.0 0.010927
Ta 1.1738 0.83 23.48739 0.0 0.0 0.010927
Ta 1.1738 2.49 25.73229 0.0 0.0 -0.002389
Ta 3.52139 0.83 25.73229 0.0 0.0 -0.002389
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784296 stress="-9310.84 -724.11 -1802.3100000000002 -724.11 -7581.28 -1731.35 -1802.3100000000002 -1731.35 -145.04"
Ta 2.34759 1.66 0.09121 -0.000195 -0.00161 0.000812
Ta 0.0 0.0 0.09121 -0.000195 -0.00161 0.000812
Ta 0.0 1.66 2.3361 -0.000284 0.000353 -0.002185
Ta 2.34759 0.0 2.3361 -0.000284 0.000353 -0.002185
Ta 2.34759 1.66 4.68536 0.008799 -0.00141 -0.002306
Ta 0.0 0.0 4.68536 0.008799 -0.00141 -0.002306
Ta 0.0 1.66 7.03392 -0.006695 0.021282 0.017658
Ta 2.34759 0.0 7.03392 -0.006695 0.021282 0.017658
Ta 2.34759 1.66 9.38594 -0.014885 -0.089566 0.000145
Ta 0.0 0.0 9.38594 -0.014885 -0.089566 0.000145
Ta 0.0 1.66 11.73648 0.220002 0.367425 -0.11205
Ta 2.34759 0.0 11.73648 0.220002 0.367425 -0.11205
Ta 2.58235 1.826 14.08712 -0.220002 -0.367425 0.11205
Ta 0.23476 0.166 14.08712 -0.220002 -0.367425 0.11205
Ta 0.23476 1.826 16.43764 0.014885 0.089566 -0.000145
Ta 2.58235 0.166 16.43764 0.014885 0.089566 -0.000145
Ta 2.58235 1.826 18.78966 0.006695 -0.021282 -0.017658
Ta 0.23476 0.166 18.78966 0.006695 -0.021282 -0.017658
Ta 0.23476 1.826 21.13823 -0.008799 0.00141 0.002306
Ta 2.58235 0.166 21.13823 -0.008799 0.00141 0.002306
Ta 2.58235 1.826 23.48739 0.000284 -0.000353 0.002185
Ta 0.23476 0.166 23.48739 0.000284 -0.000353 0.002185
Ta 0.23476 1.826 25.73229 0.000195 0.00161 -0.000812
Ta 2.58235 0.166 25.73229 0.000195 0.00161 -0.000812
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9711.95 0.0 0.0 0.0 -7971.759999999999 0.0 0.0 0.0 -387.39"
Ta 2.34759 1.66 0.09122 0.0 0.0 -2.1e-05
Ta 0.0 0.0 0.09122 0.0 0.0 -2.1e-05
Ta 0.0 1.66 2.33609 0.0 0.0 0.000332
Ta 2.34759 0.0 2.33609 0.0 0.0 0.000332
Ta 2.34759 1.66 4.68537 0.0 0.0 0.000393
Ta 0.0 0.0 4.68537 0.0 0.0 0.000393
Ta 0.0 1.66 7.03419 0.0 0.0 8.4e-05
Ta 2.34759 0.0 7.03419 0.0 0.0 8.4e-05
Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000286
Ta 0.0 0.0 9.38555 0.0 0.0 -0.000286
Ta 0.0 1.66 11.73665 0.0 0.0 -0.000509
Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000509
Ta 4.69519 0.0 14.08695 0.0 0.0 0.000509
Ta 2.3476 1.66 14.08695 0.0 0.0 0.000509
Ta 2.3476 0.0 16.43803 0.0 0.0 0.000286
Ta 4.69519 1.66 16.43803 0.0 0.0 0.000286
Ta 4.69519 0.0 18.78939 0.0 0.0 -8.4e-05
Ta 2.3476 1.66 18.78939 0.0 0.0 -8.4e-05
Ta 2.3476 0.0 21.13822 0.0 0.0 -0.000393
Ta 4.69519 1.66 21.13822 0.0 0.0 -0.000393
Ta 4.69519 0.0 23.4874 0.0 0.0 -0.000332
Ta 2.3476 1.66 23.4874 0.0 0.0 -0.000332
Ta 2.3476 0.0 25.73228 0.0 0.0 2.1e-05
Ta 4.69519 1.66 25.73228 0.0 0.0 2.1e-05
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584238 stress="-8455.84 -1472.71 2162.92 -1472.71 -8121.589999999999 1800.64 2162.92 1800.64 -338.96"
Ta 2.34759 1.66 0.07452 -0.000101 0.002118 -0.001067
Ta 0.0 0.0 0.07452 -0.000101 0.002118 -0.001067
Ta 0.0 1.66 2.31914 0.000559 -0.002302 0.001125
Ta 2.34759 0.0 2.31914 0.000559 -0.002302 0.001125
Ta 2.34759 1.66 4.6683 -0.011564 0.001165 -0.001122
Ta 0.0 0.0 4.6683 -0.011564 0.001165 -0.001122
Ta 0.0 1.66 7.0214 0.010839 -0.033575 -0.000333
Ta 2.34759 0.0 7.0214 0.010839 -0.033575 -0.000333
Ta 2.34759 1.66 9.36328 0.008027 0.132954 0.000561
Ta 0.0 0.0 9.36328 0.008027 0.132954 0.000561
Ta 0.0 1.66 11.70268 -0.232266 -0.441609 -0.001106
Ta 2.34759 0.0 11.70268 -0.232266 -0.441609 -0.001106
Ta 4.22567 2.988 14.12092 0.232266 0.441609 0.001106
Ta 1.87808 1.328 14.12092 0.232266 0.441609 0.001106
Ta 1.87808 2.988 16.4603 -0.008027 -0.132954 -0.000561
Ta 4.22567 1.328 16.4603 -0.008027 -0.132954 -0.000561
Ta 4.22567 2.988 18.80218 -0.010839 0.033575 0.000333
Ta 1.87808 1.328 18.80218 -0.010839 0.033575 0.000333
Ta 1.87808 2.988 21.15529 0.011564 -0.001165 0.001122
Ta 4.22567 1.328 21.15529 0.011564 -0.001165 0.001122
Ta 4.22567 2.988 23.50435 -0.000559 0.002302 -0.001125
Ta 1.87808 1.328 23.50435 -0.000559 0.002302 -0.001125
Ta 1.87808 2.988 25.74898 0.000101 -0.002118 0.001067
Ta 4.22567 1.328 25.74898 0.000101 -0.002118 0.001067
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784283 stress="-9315.08 -723.62 1802.65 -723.62 -7584.349999999999 1731.7800000000002 1802.65 1731.7800000000002 -137.97"
Ta 2.34759 1.66 0.09121 0.000196 0.00161 0.000943
Ta 0.0 0.0 0.09121 0.000196 0.00161 0.000943
Ta 0.0 1.66 2.3361 0.000284 -0.000353 -0.002245
Ta 2.34759 0.0 2.3361 0.000284 -0.000353 -0.002245
Ta 2.34759 1.66 4.68536 -0.008799 0.00141 -0.002392
Ta 0.0 0.0 4.68536 -0.008799 0.00141 -0.002392
Ta 0.0 1.66 7.03392 0.006694 -0.021282 0.017465
Ta 2.34759 0.0 7.03392 0.006694 -0.021282 0.017465
Ta 2.34759 1.66 9.38594 0.014872 0.089556 -4.7e-05
Ta 0.0 0.0 9.38594 0.014872 0.089556 -4.7e-05
Ta 0.0 1.66 11.73648 -0.219937 -0.367391 -0.112068
Ta 2.34759 0.0 11.73648 -0.219937 -0.367391 -0.112068
Ta 4.46043 3.154 14.08712 0.219937 0.367391 0.112068
Ta 2.11284 1.494 14.08712 0.219937 0.367391 0.112068
Ta 2.11284 3.154 16.43764 -0.014872 -0.089556 4.7e-05
Ta 4.46043 1.494 16.43764 -0.014872 -0.089556 4.7e-05
Ta 4.46043 3.154 18.78966 -0.006694 0.021282 -0.017465
Ta 2.11284 1.494 18.78966 -0.006694 0.021282 -0.017465
Ta 2.11284 3.154 21.13823 0.008799 -0.00141 0.002392
Ta 4.46043 1.494 21.13823 0.008799 -0.00141 0.002392
Ta 4.46043 3.154 23.48739 -0.000284 0.000353 0.002245
Ta 2.11284 1.494 23.48739 -0.000284 0.000353 0.002245
Ta 2.11284 3.154 25.73229 -0.000196 -0.00161 -0.000943
Ta 4.46043 1.494 25.73229 -0.000196 -0.00161 -0.000943
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302158 stress="-5999.0 -2091.5499999999997 -2060.3199999999997 -2091.5499999999997 -8316.509999999998 -1933.87 -2060.3199999999997 -1933.87 4767.089999999999"
Ta 2.34759 1.66 0.09121 0.000338 -0.000764 0.003013
Ta 0.0 0.0 0.09121 0.000338 -0.000764 0.003013
Ta 0.0 1.66 2.3361 -0.000192 0.002217 -0.008533
Ta 2.34759 0.0 2.3361 -0.000192 0.002217 -0.008533
Ta 2.34759 1.66 4.68536 0.007402 -0.005681 -0.01113
Ta 0.0 0.0 4.68536 0.007402 -0.005681 -0.01113
Ta 0.0 1.66 7.03392 -0.010084 0.035505 0.068653
Ta 2.34759 0.0 7.03392 -0.010084 0.035505 0.068653
Ta 2.34759 1.66 9.38594 0.009421 -0.162853 -0.055133
Ta 0.0 0.0 9.38594 0.009421 -0.162853 -0.055133
Ta 0.0 1.66 11.73648 0.194592 0.543144 -0.645035
Ta 2.34759 0.0 11.73648 0.194592 0.543144 -0.645035
Ta 3.05187 2.158 14.08712 -0.194592 -0.543144 0.645035
Ta 0.70428 0.498 14.08712 -0.194592 -0.543144 0.645035
Ta 0.70428 2.158 16.43764 -0.009421 0.162853 0.055133
Ta 3.05187 0.498 16.43764 -0.009421 0.162853 0.055133
Ta 3.05187 2.158 18.78966 0.010084 -0.035505 -0.068653
Ta 0.70428 0.498 18.78966 0.010084 -0.035505 -0.068653
Ta 0.70428 2.158 21.13823 -0.007402 0.005681 0.01113
Ta 3.05187 0.498 21.13823 -0.007402 0.005681 0.01113
Ta 3.05187 2.158 23.48739 0.000192 -0.002217 0.008533
Ta 0.70428 0.498 23.48739 0.000192 -0.002217 0.008533
Ta 0.70428 2.158 25.73229 -0.000338 0.000764 -0.003013
Ta 3.05187 0.498 25.73229 -0.000338 0.000764 -0.003013
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.990000000001 -1470.47 -2323.28 -1470.47 -7087.54 -2242.19 -2323.28 -2242.19 1393.38"
Ta 2.34759 1.66 0.09121 6.8e-05 -0.00218 0.002247
Ta 0.0 0.0 0.09121 6.8e-05 -0.00218 0.002247
Ta 0.0 1.66 2.3361 -0.000373 0.001531 -0.005318
Ta 2.34759 0.0 2.3361 -0.000373 0.001531 -0.005318
Ta 2.34759 1.66 4.68536 0.011743 -0.002192 -0.00859
Ta 0.0 0.0 4.68536 0.011743 -0.002192 -0.00859
Ta 0.0 1.66 7.03392 -0.010535 0.038081 0.052269
Ta 2.34759 0.0 7.03392 -0.010535 0.038081 0.052269
Ta 2.34759 1.66 9.38594 -0.00905 -0.147322 -0.015198
Ta 0.0 0.0 9.38594 -0.00905 -0.147322 -0.015198
Ta 0.0 1.66 11.73648 0.255618 0.52958 -0.348689
Ta 2.34759 0.0 11.73648 0.255618 0.52958 -0.348689
Ta 2.81711 1.992 14.08712 -0.255618 -0.52958 0.348689
Ta 0.46952 0.332 14.08712 -0.255618 -0.52958 0.348689
Ta 0.46952 1.992 16.43764 0.00905 0.147322 0.015198
Ta 2.81711 0.332 16.43764 0.00905 0.147322 0.015198
Ta 2.81711 1.992 18.78966 0.010535 -0.038081 -0.052269
Ta 0.46952 0.332 18.78966 0.010535 -0.038081 -0.052269
Ta 0.46952 1.992 21.13823 -0.011743 0.002192 0.00859
Ta 2.81711 0.332 21.13823 -0.011743 0.002192 0.00859
Ta 2.81711 1.992 23.48739 0.000373 -0.001531 0.005318
Ta 0.46952 0.332 23.48739 0.000373 -0.001531 0.005318
Ta 0.46952 1.992 25.73229 -6.8e-05 0.00218 -0.002247
Ta 2.81711 0.332 25.73229 -6.8e-05 0.00218 -0.002247
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246939 stress="-7247.110000000001 -2088.01 900.26 -2088.01 -12867.95 522.24 900.26 522.24 -343.87"
Ta 2.34759 1.66 0.0313 -0.000299 2.9e-05 0.000555
Ta 0.0 0.0 0.0313 -0.000299 2.9e-05 0.000555
Ta 0.0 1.66 2.27588 0.000225 -0.001627 0.00115
Ta 2.34759 0.0 2.27588 0.000225 -0.001627 0.00115
Ta 2.34759 1.66 4.62506 -0.002747 0.002713 0.000254
Ta 0.0 0.0 4.62506 -0.002747 0.002713 0.000254
Ta 0.0 1.66 6.98061 0.004373 -0.018318 9.6e-05
Ta 2.34759 0.0 6.98061 0.004373 -0.018318 9.6e-05
Ta 2.34759 1.66 9.31312 -0.010337 0.080996 -2e-06
Ta 0.0 0.0 9.31312 -0.010337 0.080996 -2e-06
Ta 0.0 1.66 11.6666 -0.064509 -0.216178 0.000109
Ta 2.34759 0.0 11.6666 -0.064509 -0.216178 0.000109
Ta 3.75615 2.656 14.157 0.064509 0.216178 -0.000109
Ta 1.40856 0.996 14.157 0.064509 0.216178 -0.000109
Ta 1.40856 2.656 16.51046 0.010337 -0.080996 2e-06
Ta 3.75615 0.996 16.51046 0.010337 -0.080996 2e-06
Ta 3.75615 2.656 18.84297 -0.004373 0.018318 -9.6e-05
Ta 1.40856 0.996 18.84297 -0.004373 0.018318 -9.6e-05
Ta 1.40856 2.656 21.19853 0.002747 -0.002713 -0.000254
Ta 3.75615 0.996 21.19853 0.002747 -0.002713 -0.000254
Ta 3.75615 2.656 23.54761 -0.000225 0.001627 -0.00115
Ta 1.40856 0.996 23.54761 -0.000225 0.001627 -0.00115
Ta 1.40856 2.656 25.7922 0.000299 -2.9e-05 -0.000555
Ta 3.75615 0.996 25.7922 0.000299 -2.9e-05 -0.000555
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302157 stress="-5999.4800000000005 -2091.2000000000003 2059.81 -2091.2000000000003 -8317.08 1933.52 2059.81 1933.52 4766.58"
Ta 2.34759 1.66 0.09121 -0.000338 0.000764 0.003027
Ta 0.0 0.0 0.09121 -0.000338 0.000764 0.003027
Ta 0.0 1.66 2.3361 0.000192 -0.002217 -0.008526
Ta 2.34759 0.0 2.3361 0.000192 -0.002217 -0.008526
Ta 2.34759 1.66 4.68536 -0.007402 0.005681 -0.011124
Ta 0.0 0.0 4.68536 -0.007402 0.005681 -0.011124
Ta 0.0 1.66 7.03392 0.010084 -0.035505 0.068661
Ta 2.34759 0.0 7.03392 0.010084 -0.035505 0.068661
Ta 2.34759 1.66 9.38594 -0.009421 0.162854 -0.055124
Ta 0.0 0.0 9.38594 -0.009421 0.162854 -0.055124
Ta 0.0 1.66 11.73648 -0.194591 -0.543144 -0.645027
Ta 2.34759 0.0 11.73648 -0.194591 -0.543144 -0.645027
Ta 3.99091 2.822 14.08712 0.194591 0.543144 0.645027
Ta 1.64332 1.162 14.08712 0.194591 0.543144 0.645027
Ta 1.64332 2.822 16.43764 0.009421 -0.162854 0.055124
Ta 3.99091 1.162 16.43764 0.009421 -0.162854 0.055124
Ta 3.99091 2.822 18.78966 -0.010084 0.035505 -0.068661
Ta 1.64332 1.162 18.78966 -0.010084 0.035505 -0.068661
Ta 1.64332 2.822 21.13823 0.007402 -0.005681 0.011124
Ta 3.99091 1.162 21.13823 0.007402 -0.005681 0.011124
Ta 3.99091 2.822 23.48739 -0.000192 0.002217 0.008526
Ta 1.64332 1.162 23.48739 -0.000192 0.002217 0.008526
Ta 1.64332 2.822 25.73229 0.000338 -0.000764 -0.003027
Ta 3.99091 1.162 25.73229 0.000338 -0.000764 -0.003027
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246935 stress="-7243.7300000000005 -2085.2 -898.75 -2085.2 -12860.99 -521.24 -898.75 -521.24 -339.14"
Ta 2.34759 1.66 0.03138 0.000299 -3.1e-05 0.000674
Ta 0.0 0.0 0.03138 0.000299 -3.1e-05 0.000674
Ta 0.0 1.66 2.276 -0.000225 0.001628 -0.00088
Ta 2.34759 0.0 2.276 -0.000225 0.001628 -0.00088
Ta 2.34759 1.66 4.62485 0.002741 -0.002715 0.000469
Ta 0.0 0.0 4.62485 0.002741 -0.002715 0.000469
Ta 0.0 1.66 6.98003 -0.004361 0.018297 0.002362
Ta 2.34759 0.0 6.98003 -0.004361 0.018297 0.002362
Ta 2.34759 1.66 9.31271 0.010328 -0.080927 0.000615
Ta 0.0 0.0 9.31271 0.010328 -0.080927 0.000615
Ta 0.0 1.66 11.66645 0.064416 0.215971 0.000489
Ta 2.34759 0.0 11.66645 0.064416 0.215971 0.000489
Ta 3.28663 2.324 14.15715 -0.064416 -0.215971 -0.000489
Ta 0.93904 0.664 14.15715 -0.064416 -0.215971 -0.000489
Ta 0.93904 2.324 16.51087 -0.010328 0.080927 -0.000615
Ta 3.28663 0.664 16.51087 -0.010328 0.080927 -0.000615
Ta 3.28663 2.324 18.84355 0.004361 -0.018297 -0.002362
Ta 0.93904 0.664 18.84355 0.004361 -0.018297 -0.002362
Ta 0.93904 2.324 21.19874 -0.002741 0.002715 -0.000469
Ta 3.28663 0.664 21.19874 -0.002741 0.002715 -0.000469
Ta 3.28663 2.324 23.54749 0.000225 -0.001628 0.00088
Ta 0.93904 0.664 23.54749 0.000225 -0.001628 0.00088
Ta 0.93904 2.324 25.79212 -0.000299 3.1e-05 -0.000674
Ta 3.28663 0.664 25.79212 -0.000299 3.1e-05 -0.000674
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9869.42 0.0 0.0 0.0 -8124.2 0.0 0.0 0.0 -554.5600000000001"
Ta 2.34759 1.66 0.09121 0.0 0.0 0.000102
Ta 0.0 0.0 0.09121 0.0 0.0 0.000102
Ta 0.0 1.66 2.3361 0.0 0.0 -0.000104
Ta 2.34759 0.0 2.3361 0.0 0.0 -0.000104
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000115
Ta 0.0 0.0 4.68536 0.0 0.0 0.000115
Ta 0.0 1.66 7.03392 0.0 0.0 0.002828
Ta 2.34759 0.0 7.03392 0.0 0.0 0.002828
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004132
Ta 0.0 0.0 9.38594 0.0 0.0 -0.004132
Ta 0.0 1.66 11.73648 0.0 0.0 0.001736
Ta 2.34759 0.0 11.73648 0.0 0.0 0.001736
Ta 2.34759 1.66 14.08712 0.0 0.0 -0.001736
Ta 0.0 0.0 14.08712 0.0 0.0 -0.001736
Ta 0.0 1.66 16.43764 0.0 0.0 0.004132
Ta 2.34759 0.0 16.43764 0.0 0.0 0.004132
Ta 2.34759 1.66 18.78966 0.0 0.0 -0.002828
Ta 0.0 0.0 18.78966 0.0 0.0 -0.002828
Ta 0.0 1.66 21.13823 0.0 0.0 -0.000115
Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000115
Ta 2.34759 1.66 23.48739 0.0 0.0 0.000104
Ta 0.0 0.0 23.48739 0.0 0.0 0.000104
Ta 0.0 1.66 25.73229 0.0 0.0 -0.000102
Ta 2.34759 0.0 25.73229 0.0 0.0 -0.000102
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584237 stress="-8428.63 -1472.9 -2164.32 -1472.9 -8091.21 -1800.0100000000002 -2164.32 -1800.0100000000002 -288.22999999999996"
Ta 2.34759 1.66 0.07506 0.000102 -0.002133 -0.000914
Ta 0.0 0.0 0.07506 0.000102 -0.002133 -0.000914
Ta 0.0 1.66 2.31974 -0.000559 0.002291 0.000397
Ta 2.34759 0.0 2.31974 -0.000559 0.002291 0.000397
Ta 2.34759 1.66 4.6688 0.011573 -0.001165 -0.000831
Ta 0.0 0.0 4.6688 0.011573 -0.001165 -0.000831
Ta 0.0 1.66 7.02184 -0.010852 0.033591 -0.000593
Ta 2.34759 0.0 7.02184 -0.010852 0.033591 -0.000593
Ta 2.34759 1.66 9.36366 -0.008031 -0.133014 -0.000394
Ta 0.0 0.0 9.36366 -0.008031 -0.133014 -0.000394
Ta 0.0 1.66 11.70273 0.232392 0.441681 -0.000156
Ta 2.34759 0.0 11.70273 0.232392 0.441681 -0.000156
Ta 2.81711 1.992 14.12087 -0.232392 -0.441681 0.000156
Ta 0.46952 0.332 14.12087 -0.232392 -0.441681 0.000156
Ta 0.46952 1.992 16.45992 0.008031 0.133014 0.000394
Ta 2.81711 0.332 16.45992 0.008031 0.133014 0.000394
Ta 2.81711 1.992 18.80174 0.010852 -0.033591 0.000593
Ta 0.46952 0.332 18.80174 0.010852 -0.033591 0.000593
Ta 0.46952 1.992 21.15479 -0.011573 0.001165 0.000831
Ta 2.81711 0.332 21.15479 -0.011573 0.001165 0.000831
Ta 2.81711 1.992 23.50375 0.000559 -0.002291 -0.000397
Ta 0.46952 0.332 23.50375 0.000559 -0.002291 -0.000397
Ta 0.46952 1.992 25.74844 -0.000102 0.002133 0.000914
Ta 2.81711 0.332 25.74844 -0.000102 0.002133 0.000914
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3757.0899999999997 -2887.24 902.0 -2887.24 -10640.1 866.64 902.0 866.64 7774.740000000001"
Ta 2.34759 1.66 0.09121 -0.000483 -0.000237 0.002307
Ta 0.0 0.0 0.09121 -0.000483 -0.000237 0.002307
Ta 0.0 1.66 2.3361 8.9e-05 -0.001539 -0.010324
Ta 2.34759 0.0 2.3361 8.9e-05 -0.001539 -0.010324
Ta 2.34759 1.66 4.68536 -0.003111 0.003535 -0.007613
Ta 0.0 0.0 4.68536 -0.003111 0.003535 -0.007613
Ta 0.0 1.66 7.03392 0.007146 -0.021127 0.073738
Ta 2.34759 0.0 7.03392 0.007146 -0.021127 0.073738
Ta 2.34759 1.66 9.38594 -0.013663 0.107342 -0.116996
Ta 0.0 0.0 9.38594 -0.013663 0.107342 -0.116996
Ta 0.0 1.66 11.73648 -0.067743 -0.32857 -0.821304
Ta 2.34759 0.0 11.73648 -0.067743 -0.32857 -0.821304
Ta 3.75615 2.656 14.08712 0.067743 0.32857 0.821304
Ta 1.40856 0.996 14.08712 0.067743 0.32857 0.821304
Ta 1.40856 2.656 16.43764 0.013663 -0.107342 0.116996
Ta 3.75615 0.996 16.43764 0.013663 -0.107342 0.116996
Ta 3.75615 2.656 18.78966 -0.007146 0.021127 -0.073738
Ta 1.40856 0.996 18.78966 -0.007146 0.021127 -0.073738
Ta 1.40856 2.656 21.13823 0.003111 -0.003535 0.007613
Ta 3.75615 0.996 21.13823 0.003111 -0.003535 0.007613
Ta 3.75615 2.656 23.48739 -8.9e-05 0.001539 0.010324
Ta 1.40856 0.996 23.48739 -8.9e-05 0.001539 0.010324
Ta 1.40856 2.656 25.73229 0.000483 0.000237 -0.002307
Ta 3.75615 0.996 25.73229 0.000483 0.000237 -0.002307
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.379366 stress="-7763.09 -1797.51 1889.74 -1797.51 -10164.59 1320.57 1889.74 1320.57 34.12"
Ta 2.34759 1.66 0.05376 -0.000259 0.002166 -0.001263
Ta 0.0 0.0 0.05376 -0.000259 0.002166 -0.001263
Ta 0.0 1.66 2.29821 0.000506 -0.00178 0.000245
Ta 2.34759 0.0 2.29821 0.000506 -0.00178 0.000245
Ta 2.34759 1.66 4.64698 -0.007327 0.004782 -0.001824
Ta 0.0 0.0 4.64698 -0.007327 0.004782 -0.001824
Ta 0.0 1.66 7.00162 0.008163 -0.030937 -0.001313
Ta 2.34759 0.0 7.00162 0.008163 -0.030937 -0.001313
Ta 2.34759 1.66 9.33764 -0.007098 0.132381 -0.001661
Ta 0.0 0.0 9.33764 -0.007098 0.132381 -0.001661
Ta 0.0 1.66 11.67998 -0.168672 -0.393164 0.000838
Ta 2.34759 0.0 11.67998 -0.168672 -0.393164 0.000838
Ta 3.99091 2.822 14.14362 0.168672 0.393164 -0.000838
Ta 1.64332 1.162 14.14362 0.168672 0.393164 -0.000838
Ta 1.64332 2.822 16.48594 0.007098 -0.132381 0.001661
Ta 3.99091 1.162 16.48594 0.007098 -0.132381 0.001661
Ta 3.99091 2.822 18.82196 -0.008163 0.030937 0.001313
Ta 1.64332 1.162 18.82196 -0.008163 0.030937 0.001313
Ta 1.64332 2.822 21.17661 0.007327 -0.004782 0.001824
Ta 3.99091 1.162 21.17661 0.007327 -0.004782 0.001824
Ta 3.99091 2.822 23.52528 -0.000506 0.00178 -0.000245
Ta 1.64332 1.162 23.52528 -0.000506 0.00178 -0.000245
Ta 1.64332 2.822 25.76974 0.000259 -0.002166 0.001263
Ta 3.99091 1.162 25.76974 0.000259 -0.002166 0.001263
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.37937 stress="-7778.34 -1797.1200000000001 -1889.07 -1797.1200000000001 -10180.85 -1319.78 -1889.07 -1319.78 5.64"
Ta 2.34759 1.66 0.0535 0.000258 -0.00217 -0.000937
Ta 0.0 0.0 0.0535 0.000258 -0.00217 -0.000937
Ta 0.0 1.66 2.29801 -0.000506 0.00178 -2.1e-05
Ta 2.34759 0.0 2.29801 -0.000506 0.00178 -2.1e-05
Ta 2.34759 1.66 4.64678 0.007324 -0.004781 -0.001649
Ta 0.0 0.0 4.64678 0.007324 -0.004781 -0.001649
Ta 0.0 1.66 7.00147 -0.00816 0.030933 -0.001233
Ta 2.34759 0.0 7.00147 -0.00816 0.030933 -0.001233
Ta 2.34759 1.66 9.33754 0.0071 -0.132353 -0.001629
Ta 0.0 0.0 9.33754 0.0071 -0.132353 -0.001629
Ta 0.0 1.66 11.67995 0.168627 0.393088 0.00081
Ta 2.34759 0.0 11.67995 0.168627 0.393088 0.00081
Ta 3.05187 2.158 14.14365 -0.168627 -0.393088 -0.00081
Ta 0.70428 0.498 14.14365 -0.168627 -0.393088 -0.00081
Ta 0.70428 2.158 16.48604 -0.0071 0.132353 0.001629
Ta 3.05187 0.498 16.48604 -0.0071 0.132353 0.001629
Ta 3.05187 2.158 18.82211 0.00816 -0.030933 0.001233
Ta 0.70428 0.498 18.82211 0.00816 -0.030933 0.001233
Ta 0.70428 2.158 21.17681 -0.007324 0.004781 0.001649
Ta 3.05187 0.498 21.17681 -0.007324 0.004781 0.001649
Ta 3.05187 2.158 23.52548 0.000506 -0.00178 2.1e-05
Ta 0.70428 0.498 23.52548 0.000506 -0.00178 2.1e-05
Ta 0.70428 2.158 25.77 -0.000258 0.00217 0.000937
Ta 3.05187 0.498 25.77 -0.000258 0.00217 0.000937
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3756.4 -2886.7400000000002 -901.71 -2886.7400000000002 -10639.47 -867.12 -901.71 -867.12 7774.14"
Ta 2.34759 1.66 0.09121 0.000483 0.000237 0.002314
Ta 0.0 0.0 0.09121 0.000483 0.000237 0.002314
Ta 0.0 1.66 2.3361 -8.8e-05 0.001538 -0.010267
Ta 2.34759 0.0 2.3361 -8.8e-05 0.001538 -0.010267
Ta 2.34759 1.66 4.68536 0.003111 -0.003535 -0.007607
Ta 0.0 0.0 4.68536 0.003111 -0.003535 -0.007607
Ta 0.0 1.66 7.03392 -0.007146 0.021127 0.073723
Ta 2.34759 0.0 7.03392 -0.007146 0.021127 0.073723
Ta 2.34759 1.66 9.38594 0.013663 -0.10734 -0.116992
Ta 0.0 0.0 9.38594 0.013663 -0.10734 -0.116992
Ta 0.0 1.66 11.73648 0.067747 0.328568 -0.821295
Ta 2.34759 0.0 11.73648 0.067747 0.328568 -0.821295
Ta 3.28663 2.324 14.08712 -0.067747 -0.328568 0.821295
Ta 0.93904 0.664 14.08712 -0.067747 -0.328568 0.821295
Ta 0.93904 2.324 16.43764 -0.013663 0.10734 0.116992
Ta 3.28663 0.664 16.43764 -0.013663 0.10734 0.116992
Ta 3.28663 2.324 18.78966 0.007146 -0.021127 -0.073723
Ta 0.93904 0.664 18.78966 0.007146 -0.021127 -0.073723
Ta 0.93904 2.324 21.13823 -0.003111 0.003535 0.007607
Ta 3.28663 0.664 21.13823 -0.003111 0.003535 0.007607
Ta 3.28663 2.324 23.48739 8.8e-05 -0.001538 0.010267
Ta 0.93904 0.664 23.48739 8.8e-05 -0.001538 0.010267
Ta 0.93904 2.324 25.73229 -0.000483 -0.000237 -0.002314
Ta 3.28663 0.664 25.73229 -0.000483 -0.000237 -0.002314
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9712.87 0.0 0.0 0.0 -7972.25 0.0 0.0 0.0 -388.31"
Ta 2.34759 1.66 0.09122 0.0 0.0 -1.6e-05
Ta 0.0 0.0 0.09122 0.0 0.0 -1.6e-05
Ta 0.0 1.66 2.33609 0.0 0.0 0.000319
Ta 2.34759 0.0 2.33609 0.0 0.0 0.000319
Ta 2.34759 1.66 4.68537 0.0 0.0 0.0004
Ta 0.0 0.0 4.68537 0.0 0.0 0.0004
Ta 0.0 1.66 7.03419 0.0 0.0 9.3e-05
Ta 2.34759 0.0 7.03419 0.0 0.0 9.3e-05
Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000298
Ta 0.0 0.0 9.38555 0.0 0.0 -0.000298
Ta 0.0 1.66 11.73665 0.0 0.0 -0.000507
Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000507
Ta 2.34759 1.66 14.08695 0.0 0.0 0.000507
Ta 0.0 0.0 14.08695 0.0 0.0 0.000507
Ta 0.0 1.66 16.43803 0.0 0.0 0.000298
Ta 2.34759 0.0 16.43803 0.0 0.0 0.000298
Ta 2.34759 1.66 18.78939 0.0 0.0 -9.3e-05
Ta 0.0 0.0 18.78939 0.0 0.0 -9.3e-05
Ta 0.0 1.66 21.13822 0.0 0.0 -0.0004
Ta 2.34759 0.0 21.13822 0.0 0.0 -0.0004
Ta 2.34759 1.66 23.4874 0.0 0.0 -0.000319
Ta 0.0 0.0 23.4874 0.0 0.0 -0.000319
Ta 0.0 1.66 25.73228 0.0 0.0 1.6e-05
Ta 2.34759 0.0 25.73228 0.0 0.0 1.6e-05
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9277.630000000001 -706.52 -1762.12 -706.52 -7720.29 -1609.51 -1762.12 -1609.51 -420.21999999999997"
Ta 2.34759 1.66 0.0871 -0.000184 -0.001656 0.000674
Ta 0.0 0.0 0.0871 -0.000184 -0.001656 0.000674
Ta 0.0 1.66 2.332 -0.000294 0.000423 0.000306
Ta 2.34759 0.0 2.332 -0.000294 0.000423 0.000306
Ta 2.34759 1.66 4.68156 0.008643 -0.001357 -0.001853
Ta 0.0 0.0 4.68156 0.008643 -0.001357 -0.001853
Ta 0.0 1.66 7.03137 -0.006924 0.020397 -0.000275
Ta 2.34759 0.0 7.03137 -0.006924 0.020397 -0.000275
Ta 2.34759 1.66 9.38022 -0.01463 -0.087628 0.000622
Ta 0.0 0.0 9.38022 -0.01463 -0.087628 0.000622
Ta 0.0 1.66 11.72434 0.214497 0.348769 -0.000686
Ta 2.34759 0.0 11.72434 0.214497 0.348769 -0.000686
Ta 2.58235 1.826 14.09926 -0.214497 -0.348769 0.000686
Ta 0.23476 0.166 14.09926 -0.214497 -0.348769 0.000686
Ta 0.23476 1.826 16.44336 0.01463 0.087628 -0.000622
Ta 2.58235 0.166 16.44336 0.01463 0.087628 -0.000622
Ta 2.58235 1.826 18.79221 0.006924 -0.020397 0.000275
Ta 0.23476 0.166 18.79221 0.006924 -0.020397 0.000275
Ta 0.23476 1.826 21.14203 -0.008643 0.001357 0.001853
Ta 2.58235 0.166 21.14203 -0.008643 0.001357 0.001853
Ta 2.58235 1.826 23.49149 0.000294 -0.000423 -0.000306
Ta 0.23476 0.166 23.49149 0.000294 -0.000423 -0.000306
Ta 0.23476 1.826 25.7364 0.000184 0.001656 -0.000674
Ta 2.58235 0.166 25.7364 0.000184 0.001656 -0.000674
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9868.86 0.0 0.0 0.0 -8124.259999999999 0.0 0.0 0.0 -554.9"
Ta 2.34759 1.66 0.09121 0.0 0.0 0.000107
Ta 0.0 0.0 0.09121 0.0 0.0 0.000107
Ta 0.0 1.66 2.3361 0.0 0.0 -9.8e-05
Ta 2.34759 0.0 2.3361 0.0 0.0 -9.8e-05
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000111
Ta 0.0 0.0 4.68536 0.0 0.0 0.000111
Ta 0.0 1.66 7.03392 0.0 0.0 0.002832
Ta 2.34759 0.0 7.03392 0.0 0.0 0.002832
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004127
Ta 0.0 0.0 9.38594 0.0 0.0 -0.004127
Ta 0.0 1.66 11.73648 0.0 0.0 0.001737
Ta 2.34759 0.0 11.73648 0.0 0.0 0.001737
Ta 4.69519 0.0 14.08712 0.0 0.0 -0.001737
Ta 2.3476 1.66 14.08712 0.0 0.0 -0.001737
Ta 2.3476 0.0 16.43764 0.0 0.0 0.004127
Ta 4.69519 1.66 16.43764 0.0 0.0 0.004127
Ta 4.69519 0.0 18.78966 0.0 0.0 -0.002832
Ta 2.3476 1.66 18.78966 0.0 0.0 -0.002832
Ta 2.3476 0.0 21.13823 0.0 0.0 -0.000111
Ta 4.69519 1.66 21.13823 0.0 0.0 -0.000111
Ta 4.69519 0.0 23.48739 0.0 0.0 9.8e-05
Ta 2.3476 1.66 23.48739 0.0 0.0 9.8e-05
Ta 2.3476 0.0 25.73229 0.0 0.0 -0.000107
Ta 4.69519 1.66 25.73229 0.0 0.0 -0.000107
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.206496 stress="-6761.16 -2211.9399999999996 0.0 -2211.9399999999996 -14026.06 0.0 0.0 0.0 -201.45"
Ta 2.34759 1.66 0.026 0.0 0.0 -0.000166
Ta 0.0 0.0 0.026 0.0 0.0 -0.000166
Ta 0.0 1.66 2.2705 0.0 0.0 -0.000442
Ta 2.34759 0.0 2.2705 0.0 0.0 -0.000442
Ta 2.34759 1.66 4.61955 0.0 0.0 -0.001018
Ta 0.0 0.0 4.61955 0.0 0.0 -0.001018
Ta 0.0 1.66 6.97451 0.0 0.0 0.001141
Ta 2.34759 0.0 6.97451 0.0 0.0 0.001141
Ta 2.34759 1.66 9.30496 0.0 0.0 0.000143
Ta 0.0 0.0 9.30496 0.0 0.0 0.000143
Ta 0.0 1.66 11.66343 0.0 0.0 0.002124
Ta 2.34759 0.0 11.66343 0.0 0.0 0.002124
Ta 3.52139 2.49 14.16017 0.0 0.0 -0.002124
Ta 1.1738 0.83 14.16017 0.0 0.0 -0.002124
Ta 1.1738 2.49 16.51862 0.0 0.0 -0.000143
Ta 3.52139 0.83 16.51862 0.0 0.0 -0.000143
Ta 3.52139 2.49 18.84907 0.0 0.0 -0.001141
Ta 1.1738 0.83 18.84907 0.0 0.0 -0.001141
Ta 1.1738 2.49 21.20404 0.0 0.0 0.001018
Ta 3.52139 0.83 21.20404 0.0 0.0 0.001018
Ta 3.52139 2.49 23.55299 0.0 0.0 0.000442
Ta 1.1738 0.83 23.55299 0.0 0.0 0.000442
Ta 1.1738 2.49 25.7975 0.0 0.0 0.000166
Ta 3.52139 0.83 25.7975 0.0 0.0 0.000166
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.26 -1470.33 2322.88 -1470.33 -7086.45 2241.6200000000003 2322.88 2241.6200000000003 1394.24"
Ta 2.34759 1.66 0.09121 -6.8e-05 0.00218 0.002238
Ta 0.0 0.0 0.09121 -6.8e-05 0.00218 0.002238
Ta 0.0 1.66 2.3361 0.000372 -0.001531 -0.005316
Ta 2.34759 0.0 2.3361 0.000372 -0.001531 -0.005316
Ta 2.34759 1.66 4.68536 -0.011743 0.002192 -0.008604
Ta 0.0 0.0 4.68536 -0.011743 0.002192 -0.008604
Ta 0.0 1.66 7.03392 0.010535 -0.038081 0.05226
Ta 2.34759 0.0 7.03392 0.010535 -0.038081 0.05226
Ta 2.34759 1.66 9.38594 0.00905 0.147322 -0.015204
Ta 0.0 0.0 9.38594 0.00905 0.147322 -0.015204
Ta 0.0 1.66 11.73648 -0.255617 -0.52958 -0.348696
Ta 2.34759 0.0 11.73648 -0.255617 -0.52958 -0.348696
Ta 4.22567 2.988 14.08712 0.255617 0.52958 0.348696
Ta 1.87808 1.328 14.08712 0.255617 0.52958 0.348696
Ta 1.87808 2.988 16.43764 -0.00905 -0.147322 0.015204
Ta 4.22567 1.328 16.43764 -0.00905 -0.147322 0.015204
Ta 4.22567 2.988 18.78966 -0.010535 0.038081 -0.05226
Ta 1.87808 1.328 18.78966 -0.010535 0.038081 -0.05226
Ta 1.87808 2.988 21.13823 0.011743 -0.002192 0.008604
Ta 4.22567 1.328 21.13823 0.011743 -0.002192 0.008604
Ta 4.22567 2.988 23.48739 -0.000372 0.001531 0.005316
Ta 1.87808 1.328 23.48739 -0.000372 0.001531 0.005316
Ta 1.87808 2.988 25.73229 6.8e-05 -0.00218 -0.002238
Ta 4.22567 1.328 25.73229 6.8e-05 -0.00218 -0.002238
24
Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9276.56 -705.96 1761.7 -705.96 -7718.9800000000005 1609.3500000000001 1761.7 1609.3500000000001 -417.65000000000003"
Ta 2.34759 1.66 0.08713 0.000184 0.001656 0.000681
Ta 0.0 0.0 0.08713 0.000184 0.001656 0.000681
Ta 0.0 1.66 2.33202 0.000294 -0.000424 0.000309
Ta 2.34759 0.0 2.33202 0.000294 -0.000424 0.000309
Ta 2.34759 1.66 4.68158 -0.008643 0.001357 -0.001844
Ta 0.0 0.0 4.68158 -0.008643 0.001357 -0.001844
Ta 0.0 1.66 7.03138 0.006924 -0.020398 -0.000267
Ta 2.34759 0.0 7.03138 0.006924 -0.020398 -0.000267
Ta 2.34759 1.66 9.38023 0.01463 0.087629 0.00063
Ta 0.0 0.0 9.38023 0.01463 0.087629 0.00063
Ta 0.0 1.66 11.72434 -0.214496 -0.34877 -0.000676
Ta 2.34759 0.0 11.72434 -0.214496 -0.34877 -0.000676
Ta 4.46043 3.154 14.09926 0.214496 0.34877 0.000676
Ta 2.11284 1.494 14.09926 0.214496 0.34877 0.000676
Ta 2.11284 3.154 16.44335 -0.01463 -0.087629 -0.00063
Ta 4.46043 1.494 16.44335 -0.01463 -0.087629 -0.00063
Ta 4.46043 3.154 18.7922 -0.006924 0.020398 0.000267
Ta 2.11284 1.494 18.7922 -0.006924 0.020398 0.000267
Ta 2.11284 3.154 21.14201 0.008643 -0.001357 0.001844
Ta 4.46043 1.494 21.14201 0.008643 -0.001357 0.001844
Ta 4.46043 3.154 23.49147 -0.000294 0.000424 -0.000309
Ta 2.11284 1.494 23.49147 -0.000294 0.000424 -0.000309
Ta 2.11284 3.154 25.73637 -0.000184 -0.001656 -0.000681
Ta 4.46043 1.494 25.73637 -0.000184 -0.001656 -0.000681

704
examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz Normal file
View File

@ -0,0 +1,704 @@
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.175835 stress="-13147.16 0.0 -3780.86 0.0 -8634.359999999999 0.0 -3780.86 0.0 -262.94"
Ta 0.9892 0.0 2.67612 0.024552 0.0 -0.00195
Ta 0.00727 2.34759 4.02628 0.020645 0.0 9.3e-05
Ta 2.88247 2.34759 4.02628 0.020645 0.0 9.3e-05
Ta 0.17997 0.0 0.13381 0.04617 0.0 -0.000386
Ta 3.05517 0.0 0.13381 0.04617 0.0 -0.000386
Ta 1.87083 2.34759 1.2728 -0.032821 0.0 -0.001196
Ta 4.74604 2.34759 1.2728 -0.032821 0.0 -0.001196
Ta 3.86441 0.0 2.67612 0.024552 0.0 -0.00195
Ta 0.94648 2.34759 6.72012 0.031811 0.0 0.000572
Ta 0.00117 0.0 8.09323 0.426675 0.0 0.000202
Ta 2.87637 0.0 8.09323 0.426675 0.0 0.000202
Ta 1.91123 0.0 5.35809 -0.1254 0.0 0.000587
Ta 4.78644 0.0 5.35809 -0.1254 0.0 0.000587
Ta 3.82169 2.34759 6.72012 0.031811 0.0 0.000572
Ta 1.9168 2.34759 9.40413 -0.175762 0.0 0.000278
Ta 4.79201 2.34759 9.40413 -0.175762 0.0 0.000278
Ta 2.10731 0.0 10.91795 0.187758 0.0 0.000468
Ta 1.162 2.34759 12.2439 -0.520663 0.0 0.000295
Ta 4.0372 2.34759 12.2439 -0.520663 0.0 0.000295
Ta 4.98252 0.0 10.91795 0.187758 0.0 0.000468
Ta 2.10121 2.34759 14.96595 0.131217 0.0 0.000175
Ta 1.11928 0.0 16.30656 -0.015432 0.0 6e-06
Ta 3.99448 0.0 16.30656 -0.015432 0.0 6e-06
Ta 3.11285 2.34759 17.71541 0.007977 0.0 0.000401
Ta 0.23765 2.34759 17.71541 0.007977 0.0 0.000401
Ta 3.07245 0.0 13.62798 0.021452 0.0 0.000107
Ta 0.19725 0.0 13.62798 0.021452 0.0 0.000107
Ta 4.97642 2.34759 14.96595 0.131217 0.0 0.000175
Ta 1.92851 0.0 18.85304 -0.028176 0.0 0.00035
Ta 4.80372 0.0 18.85304 -0.028176 0.0 0.00035
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.361714 stress="-10339.27 0.0 -4235.839999999999 0.0 -10300.0 0.0 -4235.839999999999 0.0 -143.8"
Ta 0.9892 0.0 2.71788 0.039491 0.0 -0.003174
Ta 0.00727 2.34759 4.0686 -0.006941 0.0 0.000225
Ta 2.88247 2.34759 4.0686 -0.006941 0.0 0.000225
Ta 0.17997 0.0 0.18084 0.006017 0.0 -0.000536
Ta 3.05517 0.0 0.18084 0.006017 0.0 -0.000536
Ta 1.87083 2.34759 1.32379 -0.009843 0.0 -0.001904
Ta 4.74604 2.34759 1.32379 -0.009843 0.0 -0.001904
Ta 3.86441 0.0 2.71788 0.039491 0.0 -0.003174
Ta 0.94648 2.34759 6.76401 0.031952 0.0 0.001417
Ta 0.00117 0.0 8.13836 0.170121 0.0 0.00142
Ta 2.87637 0.0 8.13836 0.170121 0.0 0.00142
Ta 1.91123 0.0 5.41435 -0.068665 0.0 0.001093
Ta 4.78644 0.0 5.41435 -0.068665 0.0 0.001093
Ta 3.82169 2.34759 6.76401 0.031952 0.0 0.001417
Ta 1.9168 2.34759 9.47269 0.56983 0.0 0.001115
Ta 4.79201 2.34759 9.47269 0.56983 0.0 0.001115
Ta 1.24475 0.0 10.85237 -0.591123 0.0 0.000193
Ta 0.29944 2.34759 12.20261 -0.170693 0.0 -0.00076
Ta 3.17464 2.34759 12.20261 -0.170693 0.0 -0.00076
Ta 4.11996 0.0 10.85237 -0.591123 0.0 0.000193
Ta 1.23865 2.34759 14.90362 0.062003 0.0 -0.000147
Ta 0.25672 0.0 16.25811 0.014238 0.0 6.7e-05
Ta 3.13192 0.0 16.25811 0.014238 0.0 6.7e-05
Ta 2.25029 2.34759 17.65366 -0.022348 0.0 0.000828
Ta 5.1255 2.34759 17.65366 -0.022348 0.0 0.000828
Ta 2.20989 0.0 13.56973 -0.01066 0.0 -0.000183
Ta 5.0851 0.0 13.56973 -0.01066 0.0 -0.000183
Ta 4.11386 2.34759 14.90362 0.062003 0.0 -0.000147
Ta 1.06595 0.0 18.79472 -0.01338 0.0 0.000344
Ta 3.94116 0.0 18.79472 -0.01338 0.0 0.000344
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.795524 stress="-11480.130000000001 0.0 -5932.89 0.0 -5542.72 0.0 -5932.89 0.0 3462.38"
Ta 0.9892 0.0 2.7203 0.054393 0.0 0.051613
Ta 0.00727 2.34759 4.07239 0.011422 0.0 0.01044
Ta 2.88247 2.34759 4.07239 0.011422 0.0 0.01044
Ta 0.17997 0.0 0.18449 0.010146 0.0 -0.022298
Ta 3.05517 0.0 0.18449 0.010146 0.0 -0.022298
Ta 1.87083 2.34759 1.32776 -0.011079 0.0 -0.021669
Ta 4.74604 2.34759 1.32776 -0.011079 0.0 -0.021669
Ta 3.86441 0.0 2.7203 0.054393 0.0 0.051613
Ta 0.94648 2.34759 6.77133 0.038911 0.0 -0.069106
Ta 0.00117 0.0 8.1367 0.287747 0.0 -0.1262
Ta 2.87637 0.0 8.1367 0.287747 0.0 -0.1262
Ta 1.91123 0.0 5.41489 -0.141892 0.0 0.03774
Ta 4.78644 0.0 5.41489 -0.141892 0.0 0.03774
Ta 3.82169 2.34759 6.77133 0.038911 0.0 -0.069106
Ta 1.9168 2.34759 9.48769 0.847487 0.0 -0.484094
Ta 4.79201 2.34759 9.48769 0.847487 0.0 -0.484094
Ta 1.53227 0.0 10.83871 -0.88891 0.0 0.460491
Ta 0.58696 2.34759 12.20409 -0.291722 0.0 0.122028
Ta 3.46216 2.34759 12.20409 -0.291722 0.0 0.122028
Ta 4.40748 0.0 10.83871 -0.88891 0.0 0.460491
Ta 1.52617 2.34759 14.90296 0.134409 0.0 -0.060843
Ta 0.54424 0.0 16.25507 -0.007639 0.0 -0.054033
Ta 3.41944 0.0 16.25507 -0.007639 0.0 -0.054033
Ta 2.53781 2.34759 17.64762 -0.034954 0.0 0.011635
Ta 5.41302 2.34759 17.64762 -0.034954 0.0 0.011635
Ta 2.49741 0.0 13.56045 -0.007731 0.0 0.131746
Ta 5.37262 0.0 13.56045 -0.007731 0.0 0.131746
Ta 4.40138 2.34759 14.90296 0.134409 0.0 -0.060843
Ta 1.35347 0.0 18.79091 -0.000588 0.0 0.012548
Ta 4.22868 0.0 18.79091 -0.000588 0.0 0.012548
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.164602 stress="-11863.390000000001 0.0 -2699.1299999999997 0.0 -8952.85 0.0 -2699.1299999999997 0.0 -224.73000000000002"
Ta 0.9892 0.0 2.67528 0.007638 0.0 0.001035
Ta 0.00727 2.34759 4.02882 0.030305 0.0 -0.001775
Ta 2.88247 2.34759 4.02882 0.030305 0.0 -0.001775
Ta 0.17997 0.0 0.13405 0.029187 0.0 -0.000966
Ta 3.05517 0.0 0.13405 0.029187 0.0 -0.000966
Ta 1.87083 2.34759 1.27454 -0.02274 0.0 0.00023
Ta 4.74604 2.34759 1.27454 -0.02274 0.0 0.00023
Ta 3.86441 0.0 2.67528 0.007638 0.0 0.001035
Ta 0.94648 2.34759 6.72231 -0.027764 0.0 -0.000181
Ta 0.00117 0.0 8.09205 0.529066 0.0 -0.000552
Ta 2.87637 0.0 8.09205 0.529066 0.0 -0.000552
Ta 1.91123 0.0 5.3597 -0.091215 0.0 -0.000447
Ta 4.78644 0.0 5.3597 -0.091215 0.0 -0.000447
Ta 3.82169 2.34759 6.72231 -0.027764 0.0 -0.000181
Ta 1.9168 2.34759 9.39558 -0.613631 0.0 -0.000278
Ta 4.79201 2.34759 9.39558 -0.613631 0.0 -0.000278
Ta 2.39483 0.0 10.92856 0.685544 0.0 -0.000982
Ta 1.44952 2.34759 12.2419 -0.636467 0.0 0.000459
Ta 4.32472 2.34759 12.2419 -0.636467 0.0 0.000459
Ta 5.27004 0.0 10.92856 0.685544 0.0 -0.000982
Ta 2.38873 2.34759 14.96563 0.083017 0.0 0.000884
Ta 1.4068 0.0 16.30385 -0.037081 0.0 0.000794
Ta 4.282 0.0 16.30385 -0.037081 0.0 0.000794
Ta 3.40038 2.34759 17.71704 0.037388 0.0 0.000623
Ta 0.52518 2.34759 17.71704 0.037388 0.0 0.000623
Ta 3.35997 0.0 13.62371 0.068589 0.0 -0.000292
Ta 0.48477 0.0 13.62371 0.068589 0.0 -0.000292
Ta 5.26394 2.34759 14.96563 0.083017 0.0 0.000884
Ta 2.21604 0.0 18.85233 -0.041835 0.0 0.001449
Ta 5.09124 0.0 18.85233 -0.041835 0.0 0.001449
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9414.98 0.0 -281.99 0.0 -11857.62 0.0 -281.99 0.0 174.60999999999999"
Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000952
Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721
Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721
Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569
Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569
Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292
Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292
Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000952
Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556
Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187
Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187
Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333
Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333
Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187
Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556
Ta 2.88712 2.34759 12.20409 0.000275 0.0 0.000556
Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187
Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721
Ta 5.71961 0.0 16.25507 -0.00126 0.0 0.000952
Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000952
Ta 1.96277 2.34759 17.64762 0.001158 0.0 0.001292
Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292
Ta 1.92237 0.0 13.56045 -0.00171 0.0 0.000333
Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333
Ta 3.82634 2.34759 14.90296 -0.002425 0.0 0.000721
Ta 0.77843 0.0 18.79091 -0.003483 0.0 0.001569
Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.396186 stress="-10475.46 0.0 3307.63 0.0 -12303.68 0.0 3307.63 0.0 -222.97"
Ta 0.9892 0.0 2.7089 -0.03377 0.0 0.000745
Ta 0.00727 2.34759 4.06352 0.026744 0.0 -0.000861
Ta 2.88247 2.34759 4.06352 0.026744 0.0 -0.000861
Ta 0.17997 0.0 0.17306 0.009028 0.0 8.9e-05
Ta 3.05517 0.0 0.17306 0.009028 0.0 8.9e-05
Ta 1.87083 2.34759 1.31619 -0.000498 0.0 -6.9e-05
Ta 4.74604 2.34759 1.31619 -0.000498 0.0 -6.9e-05
Ta 3.86441 0.0 2.7089 -0.03377 0.0 0.000745
Ta 0.94648 2.34759 6.76338 -0.065394 0.0 0.000752
Ta 0.00117 0.0 8.1099 -0.098249 0.0 -0.002005
Ta 2.87637 0.0 8.1099 -0.098249 0.0 -0.002005
Ta 1.91123 0.0 5.40302 0.044662 0.0 -0.00054
Ta 4.78644 0.0 5.40302 0.044662 0.0 -0.00054
Ta 3.82169 2.34759 6.76338 -0.065394 0.0 0.000752
Ta 1.9168 2.34759 9.48192 -0.476879 0.0 0.000537
Ta 4.79201 2.34759 9.48192 -0.476879 0.0 0.000537
Ta 3.54491 0.0 10.84588 0.484374 0.0 -0.000329
Ta 2.59961 2.34759 12.23162 0.102585 0.0 0.000934
Ta 5.47481 2.34759 12.23162 0.102585 0.0 0.000934
Ta 0.66971 0.0 10.84588 0.484374 0.0 -0.000329
Ta 3.53881 2.34759 14.91622 -0.038582 0.0 0.000491
Ta 2.55688 0.0 16.2663 -0.029184 0.0 8.5e-05
Ta 5.43208 0.0 16.2663 -0.029184 0.0 8.5e-05
Ta 4.55046 2.34759 17.66134 0.026269 0.0 -0.000704
Ta 1.67526 2.34759 17.66134 0.026269 0.0 -0.000704
Ta 4.51005 0.0 13.57023 0.044788 0.0 0.000159
Ta 1.63485 0.0 13.57023 0.044788 0.0 0.000159
Ta 0.66361 2.34759 14.91622 -0.038582 0.0 0.000491
Ta 3.36612 0.0 18.80388 0.004104 0.0 0.000717
Ta 0.49092 0.0 18.80388 0.004104 0.0 0.000717
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.319406 stress="-11416.52 0.0 -757.17 0.0 -9138.949999999999 0.0 -757.17 0.0 -340.37"
Ta 0.9892 0.0 2.6792 -0.016362 0.0 0.000549
Ta 0.00727 2.34759 4.0346 0.061621 0.0 0.000282
Ta 2.88247 2.34759 4.0346 0.061621 0.0 0.000282
Ta 0.17997 0.0 0.13955 0.017834 0.0 -0.000235
Ta 3.05517 0.0 0.13955 0.017834 0.0 -0.000235
Ta 1.87083 2.34759 1.28166 -0.013104 0.0 -5.3e-05
Ta 4.74604 2.34759 1.28166 -0.013104 0.0 -5.3e-05
Ta 3.86441 0.0 2.6792 -0.016362 0.0 0.000549
Ta 0.94648 2.34759 6.7292 -0.109435 0.0 -0.002041
Ta 0.00117 0.0 8.07884 0.457863 0.0 0.000169
Ta 2.87637 0.0 8.07884 0.457863 0.0 0.000169
Ta 1.91123 0.0 5.36942 -0.062934 0.0 -0.000236
Ta 4.78644 0.0 5.36942 -0.062934 0.0 -0.000236
Ta 3.82169 2.34759 6.7292 -0.109435 0.0 -0.002041
Ta 1.9168 2.34759 9.41051 -0.711692 0.0 0.000101
Ta 4.79201 2.34759 9.41051 -0.711692 0.0 0.000101
Ta 2.68235 0.0 10.91706 0.761406 0.0 -0.00084
Ta 1.73705 2.34759 12.25543 -0.48479 0.0 0.001087
Ta 4.61225 2.34759 12.25543 -0.48479 0.0 0.001087
Ta 5.55756 0.0 10.91706 0.761406 0.0 -0.00084
Ta 2.67625 2.34759 14.95587 0.044573 0.0 0.001069
Ta 1.69432 0.0 16.29727 -0.054726 0.0 0.000221
Ta 4.56952 0.0 16.29727 -0.054726 0.0 0.000221
Ta 3.6879 2.34759 17.70919 0.045804 0.0 -0.000493
Ta 0.8127 2.34759 17.70919 0.045804 0.0 -0.000493
Ta 3.64749 0.0 13.61175 0.101011 0.0 0.001537
Ta 0.77229 0.0 13.61175 0.101011 0.0 0.001537
Ta 5.55146 2.34759 14.95587 0.044573 0.0 0.001069
Ta 2.50356 0.0 18.84582 -0.037068 0.0 -0.001117
Ta 5.37876 0.0 18.84582 -0.037068 0.0 -0.001117
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.594794 stress="-11819.76 0.0 1952.92 0.0 -9519.769999999999 0.0 1952.92 0.0 -130.88"
Ta 0.9892 0.0 2.68665 -0.031396 0.0 0.000256
Ta 0.00727 2.34759 4.04268 0.07751 0.0 -0.000764
Ta 2.88247 2.34759 4.04268 0.07751 0.0 -0.000764
Ta 0.17997 0.0 0.14906 0.014641 0.0 -0.00412
Ta 3.05517 0.0 0.14906 0.014641 0.0 -0.00412
Ta 1.87083 2.34759 1.29212 -0.010131 0.0 -0.002448
Ta 4.74604 2.34759 1.29212 -0.010131 0.0 -0.002448
Ta 3.86441 0.0 2.68665 -0.031396 0.0 0.000256
Ta 0.94648 2.34759 6.73839 -0.134831 0.0 0.001428
Ta 0.00117 0.0 8.07155 0.239952 0.0 0.002962
Ta 2.87637 0.0 8.07155 0.239952 0.0 0.002962
Ta 1.91123 0.0 5.38052 -0.030029 0.0 -0.000509
Ta 4.78644 0.0 5.38052 -0.030029 0.0 -0.000509
Ta 3.82169 2.34759 6.73839 -0.134831 0.0 0.001428
Ta 1.9168 2.34759 9.43202 -0.708973 0.0 0.000446
Ta 4.79201 2.34759 9.43202 -0.708973 0.0 0.000446
Ta 2.96987 0.0 10.89606 0.708813 0.0 0.000528
Ta 2.02457 2.34759 12.26428 -0.203649 0.0 0.002064
Ta 4.89977 2.34759 12.26428 -0.203649 0.0 0.002064
Ta 0.09467 0.0 10.89606 0.708813 0.0 0.000528
Ta 2.96377 2.34759 14.9433 0.014742 0.0 -0.000587
Ta 1.98184 0.0 16.28932 -0.077212 0.0 0.001835
Ta 4.85704 0.0 16.28932 -0.077212 0.0 0.001835
Ta 3.97542 2.34759 17.69607 0.052551 0.0 -9.3e-05
Ta 1.10022 2.34759 17.69607 0.052551 0.0 -9.3e-05
Ta 3.93501 0.0 13.59778 0.097817 0.0 0.000127
Ta 1.05981 0.0 13.59778 0.097817 0.0 0.000127
Ta 0.08857 2.34759 14.9433 0.014742 0.0 -0.000587
Ta 2.79108 0.0 18.83554 -0.009805 0.0 -0.001124
Ta 5.66629 0.0 18.83554 -0.009805 0.0 -0.001124
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.98566 stress="-11481.859999999999 0.0 3919.02 0.0 -10708.259999999998 0.0 3919.02 0.0 -234.91"
Ta 0.9892 0.0 2.69672 -0.042372 0.0 -0.001938
Ta 0.00727 2.34759 4.05296 0.05908 0.0 0.000592
Ta 2.88247 2.34759 4.05296 0.05908 0.0 0.000592
Ta 0.17997 0.0 0.16008 0.012695 0.0 0.000742
Ta 3.05517 0.0 0.16008 0.012695 0.0 0.000742
Ta 1.87083 2.34759 1.30375 -0.006266 0.0 -0.00108
Ta 4.74604 2.34759 1.30375 -0.006266 0.0 -0.00108
Ta 3.86441 0.0 2.69672 -0.042372 0.0 -0.001938
Ta 0.94648 2.34759 6.75108 -0.115544 0.0 0.001071
Ta 0.00117 0.0 8.08344 0.015442 0.0 7e-06
Ta 2.87637 0.0 8.08344 0.015442 0.0 7e-06
Ta 1.91123 0.0 5.39189 0.017023 0.0 -0.000768
Ta 4.78644 0.0 5.39189 0.017023 0.0 -0.000768
Ta 3.82169 2.34759 6.75108 -0.115544 0.0 0.001071
Ta 1.9168 2.34759 9.45911 -0.69384 0.0 0.000691
Ta 4.79201 2.34759 9.45911 -0.69384 0.0 0.000691
Ta 3.25739 0.0 10.86943 0.687279 0.0 -0.000892
Ta 2.31209 2.34759 12.25603 0.025406 0.0 0.001977
Ta 5.18729 2.34759 12.25603 0.025406 0.0 0.001977
Ta 0.38219 0.0 10.86943 0.687279 0.0 -0.000892
Ta 3.25129 2.34759 14.92962 -0.021568 0.0 -0.000155
Ta 2.26936 0.0 16.27869 -0.069625 0.0 6e-05
Ta 5.14456 0.0 16.27869 -0.069625 0.0 6e-05
Ta 4.26294 2.34759 17.67903 0.042589 0.0 -0.000517
Ta 1.38774 2.34759 17.67903 0.042589 0.0 -0.000517
Ta 4.22253 0.0 13.58337 0.088627 0.0 -0.000326
Ta 1.34733 0.0 13.58337 0.088627 0.0 -0.000326
Ta 0.37609 2.34759 14.92962 -0.021568 0.0 -0.000155
Ta 3.0786 0.0 18.82016 0.001073 0.0 0.000537
Ta 0.2034 0.0 18.82016 0.001073 0.0 0.000537
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.383994 stress="-14034.28 0.0 -4327.110000000001 0.0 -7778.13 0.0 -4327.110000000001 0.0 -145.71"
Ta 0.9892 0.0 2.68561 0.041017 0.0 -0.001969
Ta 0.00727 2.34759 4.03469 0.0126 0.0 -0.000764
Ta 2.88247 2.34759 4.03469 0.0126 0.0 -0.000764
Ta 0.17997 0.0 0.14398 0.044685 0.0 -0.000337
Ta 3.05517 0.0 0.14398 0.044685 0.0 -0.000337
Ta 1.87083 2.34759 1.28198 -0.034873 0.0 -0.000989
Ta 4.74604 2.34759 1.28198 -0.034873 0.0 -0.000989
Ta 3.86441 0.0 2.68561 0.041017 0.0 -0.001969
Ta 0.94648 2.34759 6.72523 0.015472 0.0 9.3e-05
Ta 0.00117 0.0 8.09686 0.374311 0.0 -0.000718
Ta 2.87637 0.0 8.09686 0.374311 0.0 -0.000718
Ta 1.91123 0.0 5.37077 -0.13875 0.0 0.000234
Ta 4.78644 0.0 5.37077 -0.13875 0.0 0.000234
Ta 3.82169 2.34759 6.72523 0.015472 0.0 9.3e-05
Ta 1.9168 2.34759 9.42312 0.226851 0.0 -0.000505
Ta 4.79201 2.34759 9.42312 0.226851 0.0 -0.000505
Ta 1.81979 0.0 10.90137 -0.264136 0.0 0.001111
Ta 0.87448 2.34759 12.24514 -0.397596 0.0 -1.3e-05
Ta 3.74968 2.34759 12.24514 -0.397596 0.0 -1.3e-05
Ta 4.695 0.0 10.90137 -0.264136 0.0 0.001111
Ta 1.81369 2.34759 14.95092 0.137584 0.0 0.001218
Ta 0.83176 0.0 16.29656 -0.006289 0.0 -0.001428
Ta 3.70696 0.0 16.29656 -0.006289 0.0 -0.001428
Ta 2.82533 2.34759 17.69976 -0.018746 0.0 0.000228
Ta 5.70054 2.34759 17.69976 -0.018746 0.0 0.000228
Ta 2.78493 0.0 13.62057 0.025174 0.0 0.001582
Ta 5.66014 0.0 13.62057 0.025174 0.0 0.001582
Ta 4.6889 2.34759 14.95092 0.137584 0.0 0.001218
Ta 1.64099 0.0 18.83881 -0.017303 0.0 0.002258
Ta 4.5162 0.0 18.83881 -0.017303 0.0 0.002258
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.582564 stress="-9591.91 0.0 -296.03000000000003 0.0 -12027.84 0.0 -296.03000000000003 0.0 -17.44"
Ta 0.9892 0.0 2.72001 0.001297 0.0 -0.000868
Ta 0.00727 2.34759 4.07221 0.002338 0.0 -0.000918
Ta 2.88247 2.34759 4.07221 0.002338 0.0 -0.000918
Ta 0.17997 0.0 0.18416 0.004037 0.0 -0.001343
Ta 3.05517 0.0 0.18416 0.004037 0.0 -0.001343
Ta 1.87083 2.34759 1.32742 -0.00151 0.0 -0.00104
Ta 4.74604 2.34759 1.32742 -0.00151 0.0 -0.00104
Ta 3.86441 0.0 2.72001 0.001297 0.0 -0.000868
Ta 0.94648 2.34759 6.77122 -0.000493 0.0 -5.2e-05
Ta 0.00117 0.0 8.13674 0.002006 0.0 -0.000634
Ta 2.87637 0.0 8.13674 0.002006 0.0 -0.000634
Ta 1.91123 0.0 5.41485 0.001966 0.0 -0.001189
Ta 4.78644 0.0 5.41485 0.001966 0.0 -0.001189
Ta 3.82169 2.34759 6.77122 -0.000493 0.0 -5.2e-05
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 3.83244 0.0 10.83867 -0.002006 0.0 0.000634
Ta 2.88713 2.34759 12.2042 0.000493 0.0 5.2e-05
Ta 0.01192 2.34759 12.2042 0.000493 0.0 5.2e-05
Ta 0.95723 0.0 10.83867 -0.002006 0.0 0.000634
Ta 3.82633 2.34759 14.90314 -0.002338 0.0 0.000918
Ta 2.8444 0.0 16.25536 -0.001297 0.0 0.000868
Ta 5.7196 0.0 16.25536 -0.001297 0.0 0.000868
Ta 4.83798 2.34759 17.64796 0.00151 0.0 0.00104
Ta 1.96278 2.34759 17.64796 0.00151 0.0 0.00104
Ta 4.79758 0.0 13.56049 -0.001966 0.0 0.001189
Ta 1.92238 0.0 13.56049 -0.001966 0.0 0.001189
Ta 0.95113 2.34759 14.90314 -0.002338 0.0 0.000918
Ta 3.65364 0.0 18.79124 -0.004037 0.0 0.001343
Ta 0.77844 0.0 18.79124 -0.004037 0.0 0.001343
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.452139 stress="-8486.44 0.0 2195.0699999999997 0.0 -6268.24 0.0 2195.0699999999997 0.0 6817.8099999999995"
Ta 0.9892 0.0 2.7203 -0.023223 0.0 0.001016
Ta 0.00727 2.34759 4.07239 0.069003 0.0 0.068642
Ta 2.88247 2.34759 4.07239 0.069003 0.0 0.068642
Ta 0.17997 0.0 0.18449 0.005805 0.0 -0.024588
Ta 3.05517 0.0 0.18449 0.005805 0.0 -0.024588
Ta 1.87083 2.34759 1.32776 -0.003386 0.0 0.004796
Ta 4.74604 2.34759 1.32776 -0.003386 0.0 0.004796
Ta 3.86441 0.0 2.7203 -0.023223 0.0 0.001016
Ta 0.94648 2.34759 6.77133 -0.15941 0.0 0.086585
Ta 0.00117 0.0 8.1367 0.254346 0.0 -0.687398
Ta 2.87637 0.0 8.1367 0.254346 0.0 -0.687398
Ta 1.91123 0.0 5.41489 -0.007273 0.0 0.083064
Ta 4.78644 0.0 5.41489 -0.007273 0.0 0.083064
Ta 3.82169 2.34759 6.77133 -0.15941 0.0 0.086585
Ta 1.9168 2.34759 9.48769 -0.854831 0.0 -0.81341
Ta 4.79201 2.34759 9.48769 -0.854831 0.0 -0.81341
Ta 2.96987 0.0 10.83871 0.856404 0.0 0.869919
Ta 2.02457 2.34759 12.20409 -0.204616 0.0 0.570902
Ta 4.89977 2.34759 12.20409 -0.204616 0.0 0.570902
Ta 0.09467 0.0 10.83871 0.856404 0.0 0.869919
Ta 2.96377 2.34759 14.90296 -0.014831 0.0 -0.080565
Ta 1.98184 0.0 16.25507 -0.069492 0.0 -0.116436
Ta 4.85704 0.0 16.25507 -0.069492 0.0 -0.116436
Ta 3.97542 2.34759 17.64762 0.035331 0.0 0.046498
Ta 1.10022 2.34759 17.64762 0.035331 0.0 0.046498
Ta 3.93501 0.0 13.56045 0.105163 0.0 -0.067164
Ta 1.05981 0.0 13.56045 0.105163 0.0 -0.067164
Ta 0.08857 2.34759 14.90296 -0.014831 0.0 -0.080565
Ta 2.79108 0.0 18.79091 0.011012 0.0 0.058138
Ta 5.66629 0.0 18.79091 0.011012 0.0 0.058138
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9415.82 0.0 -282.14 0.0 -11858.18 0.0 -282.14 0.0 174.85"
Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000951
Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721
Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721
Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569
Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569
Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292
Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292
Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000951
Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556
Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187
Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187
Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333
Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333
Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187
Ta 2.88713 2.34759 12.20409 0.000275 0.0 0.000556
Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556
Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187
Ta 3.82633 2.34759 14.90296 -0.002425 0.0 0.000721
Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000951
Ta 5.7196 0.0 16.25507 -0.00126 0.0 0.000951
Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292
Ta 1.96278 2.34759 17.64762 0.001158 0.0 0.001292
Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333
Ta 1.92238 0.0 13.56045 -0.00171 0.0 0.000333
Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721
Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569
Ta 0.77844 0.0 18.79091 -0.003483 0.0 0.001569
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.281949 stress="-11560.39 0.0 -4653.08 0.0 -2434.16 0.0 -4653.08 0.0 6566.94"
Ta 0.9892 0.0 2.7203 0.050194 0.0 0.096189
Ta 0.00727 2.34759 4.07239 0.024666 0.0 0.022454
Ta 2.88247 2.34759 4.07239 0.024666 0.0 0.022454
Ta 0.17997 0.0 0.18449 0.022221 0.0 -0.035876
Ta 3.05517 0.0 0.18449 0.022221 0.0 -0.035876
Ta 1.87083 2.34759 1.32776 -0.018007 0.0 -0.028654
Ta 4.74604 2.34759 1.32776 -0.018007 0.0 -0.028654
Ta 3.86441 0.0 2.7203 0.050194 0.0 0.096189
Ta 0.94648 2.34759 6.77133 0.035097 0.0 -0.05687
Ta 0.00117 0.0 8.1367 0.39639 0.0 -0.242712
Ta 2.87637 0.0 8.1367 0.39639 0.0 -0.242712
Ta 1.91123 0.0 5.41489 -0.174932 0.0 -0.025096
Ta 4.78644 0.0 5.41489 -0.174932 0.0 -0.025096
Ta 3.82169 2.34759 6.77133 0.035097 0.0 -0.05687
Ta 1.9168 2.34759 9.48769 0.314196 0.0 -0.724221
Ta 4.79201 2.34759 9.48769 0.314196 0.0 -0.724221
Ta 1.81979 0.0 10.83871 -0.356224 0.0 0.668088
Ta 0.87448 2.34759 12.20409 -0.414394 0.0 0.224563
Ta 3.74968 2.34759 12.20409 -0.414394 0.0 0.224563
Ta 4.695 0.0 10.83871 -0.356224 0.0 0.668088
Ta 1.81369 2.34759 14.90296 0.168267 0.0 -0.014012
Ta 0.83176 0.0 16.25507 -0.017608 0.0 -0.08784
Ta 3.70696 0.0 16.25507 -0.017608 0.0 -0.08784
Ta 2.82533 2.34759 17.64762 -0.037555 0.0 0.00518
Ta 5.70054 2.34759 17.64762 -0.037555 0.0 0.00518
Ta 2.78493 0.0 13.56045 0.011122 0.0 0.171223
Ta 5.66014 0.0 13.56045 0.011122 0.0 0.171223
Ta 4.6889 2.34759 14.90296 0.168267 0.0 -0.014012
Ta 1.64099 0.0 18.79091 -0.003433 0.0 0.027583
Ta 4.5162 0.0 18.79091 -0.003433 0.0 0.027583
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.928661 stress="-9145.630000000001 0.0 4495.89 0.0 -8704.09 0.0 4495.89 0.0 4121.84"
Ta 0.9892 0.0 2.7203 -0.037192 0.0 -0.008535
Ta 0.00727 2.34759 4.07239 0.046799 0.0 0.059571
Ta 2.88247 2.34759 4.07239 0.046799 0.0 0.059571
Ta 0.17997 0.0 0.18449 0.009422 0.0 -0.012097
Ta 3.05517 0.0 0.18449 0.009422 0.0 -0.012097
Ta 1.87083 2.34759 1.32776 -0.005981 0.0 0.006654
Ta 4.74604 2.34759 1.32776 -0.005981 0.0 0.006654
Ta 3.86441 0.0 2.7203 -0.037192 0.0 -0.008535
Ta 0.94648 2.34759 6.77133 -0.141158 0.0 0.065062
Ta 0.00117 0.0 8.1367 -0.005041 0.0 -0.535781
Ta 2.87637 0.0 8.1367 -0.005041 0.0 -0.535781
Ta 1.91123 0.0 5.41489 0.047966 0.0 0.052967
Ta 4.78644 0.0 5.41489 0.047966 0.0 0.052967
Ta 3.82169 2.34759 6.77133 -0.141158 0.0 0.065062
Ta 1.9168 2.34759 9.48769 -0.807767 0.0 -0.37656
Ta 4.79201 2.34759 9.48769 -0.807767 0.0 -0.37656
Ta 3.25739 0.0 10.83871 0.80662 0.0 0.413175
Ta 2.31209 2.34759 12.20409 0.049763 0.0 0.478936
Ta 5.18729 2.34759 12.20409 0.049763 0.0 0.478936
Ta 0.38219 0.0 10.83871 0.80662 0.0 0.413175
Ta 3.25129 2.34759 14.90296 -0.059966 0.0 -0.070617
Ta 2.26936 0.0 16.25507 -0.058332 0.0 -0.070148
Ta 5.14456 0.0 16.25507 -0.058332 0.0 -0.070148
Ta 4.26294 2.34759 17.64762 0.034688 0.0 0.021628
Ta 1.38774 2.34759 17.64762 0.034688 0.0 0.021628
Ta 4.22253 0.0 13.56045 0.107399 0.0 -0.061704
Ta 1.34733 0.0 13.56045 0.107399 0.0 -0.061704
Ta 0.37609 2.34759 14.90296 -0.059966 0.0 -0.070617
Ta 3.0786 0.0 18.79091 0.01278 0.0 0.037448
Ta 0.2034 0.0 18.79091 0.01278 0.0 0.037448
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.111657 stress="-8100.32 0.0 -1129.41 0.0 -4564.69 0.0 -1129.41 0.0 8777.64"
Ta 0.9892 0.0 2.7203 -0.002999 0.0 0.02667
Ta 0.00727 2.34759 4.07239 0.054882 0.0 0.061699
Ta 2.88247 2.34759 4.07239 0.054882 0.0 0.061699
Ta 0.17997 0.0 0.18449 -0.00101 0.0 -0.031388
Ta 3.05517 0.0 0.18449 -0.00101 0.0 -0.031388
Ta 1.87083 2.34759 1.32776 0.002281 0.0 -0.002797
Ta 4.74604 2.34759 1.32776 0.002281 0.0 -0.002797
Ta 3.86441 0.0 2.7203 -0.002999 0.0 0.02667
Ta 0.94648 2.34759 6.77133 -0.115569 0.0 0.063165
Ta 0.00117 0.0 8.1367 0.538925 0.0 -0.581219
Ta 2.87637 0.0 8.1367 0.538925 0.0 -0.581219
Ta 1.91123 0.0 5.41489 -0.062838 0.0 0.038873
Ta 4.78644 0.0 5.41489 -0.062838 0.0 0.038873
Ta 3.82169 2.34759 6.77133 -0.115569 0.0 0.063165
Ta 1.9168 2.34759 9.48769 -0.888421 0.0 -1.156719
Ta 4.79201 2.34759 9.48769 -0.888421 0.0 -1.156719
Ta 2.68235 0.0 10.83871 0.933927 0.0 1.205226
Ta 1.73705 2.34759 12.20409 -0.549392 0.0 0.428428
Ta 4.61225 2.34759 12.20409 -0.549392 0.0 0.428428
Ta 5.55756 0.0 10.83871 0.933927 0.0 1.205226
Ta 2.67625 2.34759 14.90296 0.046884 0.0 -0.018316
Ta 1.69432 0.0 16.25507 -0.058853 0.0 -0.140323
Ta 4.56952 0.0 16.25507 -0.058853 0.0 -0.140323
Ta 3.6879 2.34759 17.64762 0.020235 0.0 0.058633
Ta 0.8127 2.34759 17.64762 0.020235 0.0 0.058633
Ta 3.64749 0.0 13.56045 0.091771 0.0 -0.007909
Ta 0.77229 0.0 13.56045 0.091771 0.0 -0.007909
Ta 5.55146 2.34759 14.90296 0.046884 0.0 -0.018316
Ta 2.50356 0.0 18.79091 -0.009823 0.0 0.055977
Ta 5.37876 0.0 18.79091 -0.009823 0.0 0.055977
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.367123 stress="-9925.11 0.0 -4252.58 0.0 -9690.35 0.0 -4252.58 0.0 528.8000000000001"
Ta 0.9892 0.0 2.7203 0.036893 0.0 0.011121
Ta 0.00727 2.34759 4.07239 0.003739 0.0 -0.008403
Ta 2.88247 2.34759 4.07239 0.003739 0.0 -0.008403
Ta 0.17997 0.0 0.18449 0.001677 0.0 -0.008529
Ta 3.05517 0.0 0.18449 0.001677 0.0 -0.008529
Ta 1.87083 2.34759 1.32776 -0.006125 0.0 -0.007305
Ta 4.74604 2.34759 1.32776 -0.006125 0.0 -0.007305
Ta 3.86441 0.0 2.7203 0.036893 0.0 0.011121
Ta 0.94648 2.34759 6.77133 0.047105 0.0 -0.045187
Ta 0.00117 0.0 8.1367 0.149771 0.0 0.043481
Ta 2.87637 0.0 8.1367 0.149771 0.0 0.043481
Ta 1.91123 0.0 5.41489 -0.082659 0.0 0.037224
Ta 4.78644 0.0 5.41489 -0.082659 0.0 0.037224
Ta 3.82169 2.34759 6.77133 0.047105 0.0 -0.045187
Ta 1.9168 2.34759 9.48769 0.609504 0.0 -0.160261
Ta 4.79201 2.34759 9.48769 0.609504 0.0 -0.160261
Ta 1.24475 0.0 10.83871 -0.628777 0.0 0.151816
Ta 0.29944 2.34759 12.20409 -0.151337 0.0 -0.040462
Ta 3.17464 2.34759 12.20409 -0.151337 0.0 -0.040462
Ta 4.11996 0.0 10.83871 -0.628777 0.0 0.151816
Ta 1.23865 2.34759 14.90296 0.077509 0.0 -0.040594
Ta 0.25672 0.0 16.25507 0.005483 0.0 -0.00975
Ta 3.13192 0.0 16.25507 0.005483 0.0 -0.00975
Ta 2.25029 2.34759 17.64762 -0.026269 0.0 0.012323
Ta 5.1255 2.34759 17.64762 -0.026269 0.0 0.012323
Ta 2.20989 0.0 13.56045 -0.027306 0.0 0.063713
Ta 5.0851 0.0 13.56045 -0.027306 0.0 0.063713
Ta 4.11386 2.34759 14.90296 0.077509 0.0 -0.040594
Ta 1.06595 0.0 18.79091 -0.009208 0.0 0.000812
Ta 3.94116 0.0 18.79091 -0.009208 0.0 0.000812
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.582565 stress="-9596.72 0.0 -296.27 0.0 -12032.57 0.0 -296.27 0.0 -26.450000000000003"
Ta 0.9892 0.0 2.71997 0.001254 0.0 -0.000998
Ta 0.00727 2.34759 4.07216 0.002375 0.0 -0.000846
Ta 2.88247 2.34759 4.07216 0.002375 0.0 -0.000846
Ta 0.17997 0.0 0.18409 0.004062 0.0 -0.001188
Ta 3.05517 0.0 0.18409 0.004062 0.0 -0.001188
Ta 1.87083 2.34759 1.32736 -0.001515 0.0 -0.001063
Ta 4.74604 2.34759 1.32736 -0.001515 0.0 -0.001063
Ta 3.86441 0.0 2.71997 0.001254 0.0 -0.000998
Ta 0.94648 2.34759 6.77121 -0.000474 0.0 -0.000276
Ta 0.00117 0.0 8.13671 0.001992 0.0 -0.000431
Ta 2.87637 0.0 8.13671 0.001992 0.0 -0.000431
Ta 1.91123 0.0 5.41479 0.001951 0.0 -0.000915
Ta 4.78644 0.0 5.41479 0.001951 0.0 -0.000915
Ta 3.82169 2.34759 6.77121 -0.000474 0.0 -0.000276
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 0.95723 0.0 10.8387 -0.001992 0.0 0.000431
Ta 0.01192 2.34759 12.20421 0.000474 0.0 0.000276
Ta 2.88712 2.34759 12.20421 0.000474 0.0 0.000276
Ta 3.83244 0.0 10.8387 -0.001992 0.0 0.000431
Ta 0.95113 2.34759 14.90319 -0.002375 0.0 0.000846
Ta 5.71961 0.0 16.2554 -0.001254 0.0 0.000998
Ta 2.8444 0.0 16.2554 -0.001254 0.0 0.000998
Ta 1.96277 2.34759 17.64802 0.001515 0.0 0.001063
Ta 4.83798 2.34759 17.64802 0.001515 0.0 0.001063
Ta 1.92237 0.0 13.56055 -0.001951 0.0 0.000915
Ta 4.79758 0.0 13.56055 -0.001951 0.0 0.000915
Ta 3.82634 2.34759 14.90319 -0.002375 0.0 0.000846
Ta 0.77843 0.0 18.79131 -0.004062 0.0 0.001188
Ta 3.65364 0.0 18.79131 -0.004062 0.0 0.001188
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.91356 stress="-9331.87 0.0 -3483.6 0.0 -3070.65 0.0 -3483.6 0.0 10023.91"
Ta 0.9892 0.0 2.7203 0.020761 0.0 0.069829
Ta 0.00727 2.34759 4.07239 0.031416 0.0 0.042888
Ta 2.88247 2.34759 4.07239 0.031416 0.0 0.042888
Ta 0.17997 0.0 0.18449 0.008231 0.0 -0.040672
Ta 3.05517 0.0 0.18449 0.008231 0.0 -0.040672
Ta 1.87083 2.34759 1.32776 -0.006968 0.0 -0.013357
Ta 4.74604 2.34759 1.32776 -0.006968 0.0 -0.013357
Ta 3.86441 0.0 2.7203 0.020761 0.0 0.069829
Ta 0.94648 2.34759 6.77133 -0.012614 0.0 0.0322
Ta 0.00117 0.0 8.1367 0.6286 0.0 -0.362527
Ta 2.87637 0.0 8.1367 0.6286 0.0 -0.362527
Ta 1.91123 0.0 5.41489 -0.117602 0.0 -0.047411
Ta 4.78644 0.0 5.41489 -0.117602 0.0 -0.047411
Ta 3.82169 2.34759 6.77133 -0.012614 0.0 0.0322
Ta 1.9168 2.34759 9.48769 -0.731669 0.0 -1.341165
Ta 4.79201 2.34759 9.48769 -0.731669 0.0 -1.341165
Ta 2.39483 0.0 10.83871 0.796655 0.0 1.335154
Ta 1.44952 2.34759 12.20409 -0.719661 0.0 0.218469
Ta 4.32472 2.34759 12.20409 -0.719661 0.0 0.218469
Ta 5.27004 0.0 10.83871 0.796655 0.0 1.335154
Ta 2.38873 2.34759 14.90296 0.115505 0.0 0.057838
Ta 1.4068 0.0 16.25507 -0.048364 0.0 -0.136512
Ta 4.282 0.0 16.25507 -0.048364 0.0 -0.136512
Ta 3.40038 2.34759 17.64762 0.008342 0.0 0.049918
Ta 0.52518 2.34759 17.64762 0.008342 0.0 0.049918
Ta 3.35997 0.0 13.56045 0.043395 0.0 0.085984
Ta 0.48477 0.0 13.56045 0.043395 0.0 0.085984
Ta 5.26394 2.34759 14.90296 0.115505 0.0 0.057838
Ta 2.21604 0.0 18.79091 -0.016029 0.0 0.049364
Ta 5.09124 0.0 18.79091 -0.016029 0.0 0.049364
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.836703 stress="-13121.27 0.0 -5634.91 0.0 -8850.33 0.0 -5634.91 0.0 -251.82"
Ta 0.9892 0.0 2.69946 0.050014 0.0 0.000282
Ta 0.00727 2.34759 4.05025 0.000899 0.0 -0.000628
Ta 2.88247 2.34759 4.05025 0.000899 0.0 -0.000628
Ta 0.17997 0.0 0.16024 0.025286 0.0 -0.000329
Ta 3.05517 0.0 0.16024 0.025286 0.0 -0.000329
Ta 1.87083 2.34759 1.30033 -0.022784 0.0 0.0001
Ta 4.74604 2.34759 1.30033 -0.022784 0.0 0.0001
Ta 3.86441 0.0 2.69946 0.050014 0.0 0.000282
Ta 0.94648 2.34759 6.74132 0.018982 0.0 0.000803
Ta 0.00117 0.0 8.1136 0.294678 0.0 -7e-05
Ta 2.87637 0.0 8.1136 0.294678 0.0 -7e-05
Ta 1.91123 0.0 5.39201 -0.117735 0.0 -0.000184
Ta 4.78644 0.0 5.39201 -0.117735 0.0 -0.000184
Ta 3.82169 2.34759 6.74132 0.018982 0.0 0.000803
Ta 1.9168 2.34759 9.44202 0.717113 0.0 3.7e-05
Ta 4.79201 2.34759 9.44202 0.717113 0.0 3.7e-05
Ta 1.53227 0.0 10.88381 -0.754498 0.0 3.7e-05
Ta 0.58696 2.34759 12.229 -0.304417 0.0 -0.000673
Ta 3.46216 2.34759 12.229 -0.304417 0.0 -0.000673
Ta 4.40748 0.0 10.88381 -0.754498 0.0 3.7e-05
Ta 1.52617 2.34759 14.92821 0.111991 0.0 0.000677
Ta 0.54424 0.0 16.27854 0.000794 0.0 -0.00097
Ta 3.41944 0.0 16.27854 0.000794 0.0 -0.00097
Ta 2.53781 2.34759 17.67931 -0.020042 0.0 -0.001378
Ta 5.41302 2.34759 17.67931 -0.020042 0.0 -0.001378
Ta 2.49741 0.0 13.59913 0.010142 0.0 0.001166
Ta 5.37262 0.0 13.59913 0.010142 0.0 0.001166
Ta 4.40138 2.34759 14.92821 0.111991 0.0 0.000677
Ta 1.35347 0.0 18.81813 -0.010421 0.0 0.001129
Ta 4.22868 0.0 18.81813 -0.010421 0.0 0.001129
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.984307 stress="-10564.03 0.0 -4829.4 0.0 -2612.55 0.0 -4829.4 0.0 9464.02"
Ta 0.9892 0.0 2.7203 0.037412 0.0 0.099042
Ta 0.00727 2.34759 4.07239 0.028536 0.0 0.023468
Ta 2.88247 2.34759 4.07239 0.028536 0.0 0.023468
Ta 0.17997 0.0 0.18449 0.023555 0.0 -0.042618
Ta 3.05517 0.0 0.18449 0.023555 0.0 -0.042618
Ta 1.87083 2.34759 1.32776 -0.016108 0.0 -0.021017
Ta 4.74604 2.34759 1.32776 -0.016108 0.0 -0.021017
Ta 3.86441 0.0 2.7203 0.037412 0.0 0.099042
Ta 0.94648 2.34759 6.77133 0.046477 0.0 0.002765
Ta 0.00117 0.0 8.1367 0.514609 0.0 -0.283847
Ta 2.87637 0.0 8.1367 0.514609 0.0 -0.283847
Ta 1.91123 0.0 5.41489 -0.163272 0.0 -0.078622
Ta 4.78644 0.0 5.41489 -0.163272 0.0 -0.078622
Ta 3.82169 2.34759 6.77133 0.046477 0.0 0.002765
Ta 1.9168 2.34759 9.48769 -0.094634 0.0 -1.114901
Ta 4.79201 2.34759 9.48769 -0.094634 0.0 -1.114901
Ta 2.10731 0.0 10.83871 0.096153 0.0 1.054366
Ta 1.162 2.34759 12.20409 -0.593943 0.0 0.202897
Ta 4.0372 2.34759 12.20409 -0.593943 0.0 0.202897
Ta 4.98252 0.0 10.83871 0.096153 0.0 1.054366
Ta 2.10121 2.34759 14.90296 0.169155 0.0 0.056551
Ta 1.11928 0.0 16.25507 -0.031734 0.0 -0.113985
Ta 3.99448 0.0 16.25507 -0.031734 0.0 -0.113985
Ta 3.11285 2.34759 17.64762 -0.01565 0.0 0.02811
Ta 0.23765 2.34759 17.64762 -0.01565 0.0 0.02811
Ta 3.07245 0.0 13.56045 0.006275 0.0 0.144107
Ta 0.19725 0.0 13.56045 0.006275 0.0 0.144107
Ta 4.97642 2.34759 14.90296 0.169155 0.0 0.056551
Ta 1.92851 0.0 18.79091 -0.00683 0.0 0.043685
Ta 4.80372 0.0 18.79091 -0.00683 0.0 0.043685
30
Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.393931 stress="-9438.37 0.0 3529.1 0.0 -11318.58 0.0 3529.1 0.0 1838.01"
Ta 0.9892 0.0 2.7203 -0.028288 0.0 -0.004272
Ta 0.00727 2.34759 4.07239 0.01665 0.0 0.029245
Ta 2.88247 2.34759 4.07239 0.01665 0.0 0.029245
Ta 0.17997 0.0 0.18449 0.006746 0.0 -0.001633
Ta 3.05517 0.0 0.18449 0.006746 0.0 -0.001633
Ta 1.87083 2.34759 1.32776 -0.000473 0.0 -3e-05
Ta 4.74604 2.34759 1.32776 -0.000473 0.0 -3e-05
Ta 3.86441 0.0 2.7203 -0.028288 0.0 -0.004272
Ta 0.94648 2.34759 6.77133 -0.081349 0.0 0.034571
Ta 0.00117 0.0 8.1367 -0.101274 0.0 -0.252924
Ta 2.87637 0.0 8.1367 -0.101274 0.0 -0.252924
Ta 1.91123 0.0 5.41489 0.063888 0.0 0.002877
Ta 4.78644 0.0 5.41489 0.063888 0.0 0.002877
Ta 3.82169 2.34759 6.77133 -0.081349 0.0 0.034571
Ta 1.9168 2.34759 9.48769 -0.523826 0.0 -0.065241
Ta 4.79201 2.34759 9.48769 -0.523826 0.0 -0.065241
Ta 3.54491 0.0 10.83871 0.531471 0.0 0.075625
Ta 2.59961 2.34759 12.20409 0.108678 0.0 0.237898
Ta 5.47481 2.34759 12.20409 0.108678 0.0 0.237898
Ta 0.66971 0.0 10.83871 0.531471 0.0 0.075625
Ta 3.53881 2.34759 14.90296 -0.061771 0.0 -0.016484
Ta 2.55688 0.0 16.25507 -0.022115 0.0 -0.025346
Ta 5.43208 0.0 16.25507 -0.022115 0.0 -0.025346
Ta 4.55046 2.34759 17.64762 0.021554 0.0 0.004745
Ta 1.67526 2.34759 17.64762 0.021554 0.0 0.004745
Ta 4.51005 0.0 13.56045 0.060372 0.0 -0.032886
Ta 1.63485 0.0 13.56045 0.060372 0.0 -0.032886
Ta 0.66361 2.34759 14.90296 -0.061771 0.0 -0.016484
Ta 3.36612 0.0 18.79091 0.009737 0.0 0.013855
Ta 0.49092 0.0 18.79091 0.009737 0.0 0.013855

306
examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz Normal file
View File

@ -0,0 +1,306 @@
100
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1105.601723 stress="41522.36 -10028.6 5843.19 -10028.6 44080.57 10402.62 5843.19 10402.62 34745.600000000006"
Ta 0.43107 3.74888 0.07776 -0.335192 0.399751 2.053897
Ta 1.60366 2.09108 2.35693 -3.868362 -1.228623 -1.515572
Ta 4.15329 1.55338 2.45739 1.505017 -0.176525 -0.218711
Ta 2.64801 1.89114 12.39607 0.25781 1.51672 2.137521
Ta 7.24215 1.70209 1.79979 -0.11292 -2.198189 -0.337499
Ta 10.95446 2.67458 1.59213 -0.965217 -1.195646 -0.253554
Ta 9.27673 0.87789 3.43116 1.643765 0.347467 -1.593945
Ta 2.03607 6.61594 1.61137 2.535752 0.592029 1.82052
Ta 5.49317 3.20146 0.58262 -0.862046 0.984883 -1.598913
Ta 3.04231 4.31908 2.00353 0.620511 -1.092947 -1.508929
Ta 4.95339 6.14708 0.65118 -1.365205 -2.865106 2.363303
Ta 7.52643 4.18623 2.31722 0.746021 1.167867 -1.110257
Ta 12.27295 5.1198 2.52809 0.765074 0.812857 1.098129
Ta 9.25719 7.32072 1.58199 0.215508 0.987987 1.690552
Ta 10.53635 5.29937 0.6285 -0.28915 -1.601915 -1.639854
Ta 1.90384 9.1638 3.00286 0.22302 2.303078 2.48401
Ta 3.80372 8.76382 0.84403 -1.139535 0.518969 0.980714
Ta 6.20544 8.3316 1.50988 2.193636 0.909931 -1.013726
Ta 8.06784 5.83681 12.25104 -1.350407 0.626007 -0.379155
Ta 0.31897 6.90336 0.10643 -5.3666 -0.250563 -1.141097
Ta 11.55436 9.51362 3.34931 0.547949 -2.202531 -1.917224
Ta 10.78092 9.16961 0.43619 2.93789 -2.957858 -2.910142
Ta 1.24862 9.5832 0.57435 -1.713064 -0.323209 -1.423673
Ta 5.81406 11.77176 1.54406 1.638754 0.219842 1.61986
Ta 10.13103 11.22875 1.38321 -1.800705 4.539384 2.649159
Ta 0.34899 0.35649 6.1042 -1.407332 -2.793672 0.622672
Ta 2.3232 1.67801 4.77877 -0.05644 2.09227 -0.734316
Ta 7.49734 2.52339 4.64715 -2.007496 -0.115682 0.14042
Ta 9.77964 2.17772 5.83529 3.713057 -1.608783 0.411426
Ta 12.08877 2.91076 4.07847 -1.520526 -1.704707 -0.587973
Ta 1.76078 4.6877 4.47668 1.413545 -7.499735 -1.858957
Ta 4.98999 4.11433 3.79876 0.289553 -1.316969 -0.292034
Ta 6.76353 5.11499 5.45587 -3.138755 0.635253 -4.508867
Ta 8.18843 6.66761 6.69958 1.823722 2.515733 1.945463
Ta 9.26522 5.32398 3.90117 2.522311 -2.914637 0.434012
Ta 11.70087 5.41848 5.49634 -0.91363 0.599933 0.511554
Ta 1.65165 6.89091 4.56552 -4.64308 7.078545 2.907672
Ta 3.88906 7.3482 3.69272 4.376913 -1.607122 -3.387251
Ta 3.78056 9.22669 5.62637 -1.173755 -0.484115 1.473183
Ta 7.2778 6.86119 3.31305 -1.712746 -0.762926 0.612453
Ta 8.43315 9.5977 2.96474 -0.068906 0.588767 0.305611
Ta 8.32391 9.49805 7.04669 1.283119 0.857479 -0.056213
Ta 9.74646 7.68415 4.88166 1.553537 2.838279 -1.262714
Ta 0.20242 11.9595 3.59124 0.480807 0.704331 -0.139582
Ta 0.92234 9.81536 5.6286 -0.676685 -0.718246 -1.353345
Ta 2.97319 11.83837 4.92159 0.124172 -2.5278 -0.825427
Ta 4.81042 10.11638 3.25804 -0.00158 0.832634 1.353808
Ta 5.10938 0.86525 4.93901 1.123663 0.063599 1.236154
Ta 7.61412 11.73973 4.74754 -0.814736 -0.047356 -0.545511
Ta 10.33697 11.30643 4.67815 -0.528432 -0.050872 2.228917
Ta 0.27884 2.84477 6.49144 0.360201 1.903395 2.778998
Ta 2.01197 0.93667 8.3625 1.378708 0.191326 -1.606266
Ta 5.95649 1.56866 7.7316 -3.530422 2.114153 0.082888
Ta 7.99571 0.37668 7.3238 3.086708 -0.94535 -1.566298
Ta 9.75758 2.05273 9.00324 -1.78926 -0.869367 -0.765594
Ta 7.0553 1.30554 10.35383 -0.468981 0.451781 -0.424135
Ta 3.31072 3.02847 6.68212 2.374838 -0.044278 1.652536
Ta 1.94786 5.25704 7.02637 -4.869392 -0.604143 3.206895
Ta 5.58301 4.41656 7.69055 -0.012085 -1.275371 2.405145
Ta 8.49696 4.09995 6.94038 1.731209 -2.887879 -0.17644
Ta 11.05285 4.3866 7.9546 0.367601 1.162168 1.374681
Ta 0.98645 7.70557 8.0109 1.110298 0.078167 -0.561606
Ta 4.08075 5.84992 6.03442 1.908693 2.469334 -1.250813
Ta 6.48069 8.76967 5.22823 0.114255 -0.523517 -0.733113
Ta 3.57803 8.81681 8.5928 -0.66732 -1.171187 1.154754
Ta 7.84056 7.36674 9.41266 2.673183 -2.160921 0.812097
Ta 5.68236 7.53635 7.81446 0.283447 -0.99061 -1.738751
Ta 10.93798 7.78281 7.44991 -0.183664 0.008309 0.251959
Ta 9.9392 9.29803 9.66467 -1.179107 -2.844565 -1.936143
Ta 3.27502 11.20914 7.71694 -1.605014 0.866048 -1.920371
Ta 5.80571 11.2039 6.87956 0.570374 -0.917997 -1.21799
Ta 6.62643 9.54017 9.251 -2.194588 1.730297 1.398058
Ta 8.37506 11.43578 9.44763 -1.003205 1.254061 1.409533
Ta 10.64763 11.60302 8.34425 0.22912 1.878017 -4.253745
Ta 0.62444 10.81341 7.95926 -0.845854 -0.025244 3.548273
Ta 1.3128 0.0772 10.94202 1.021441 -1.772357 0.971535
Ta 3.66982 2.58827 9.88588 2.775855 -0.901529 -1.133165
Ta 4.9029 0.55814 12.14694 0.745195 -0.14623 -0.925343
Ta 10.71412 0.70352 12.01211 -0.821757 1.855819 -0.172903
Ta 0.09616 11.95074 0.94667 -0.073589 1.703385 -0.8464
Ta 12.24445 1.18229 9.52752 -4.911344 -2.238124 -2.990827
Ta 0.56652 5.73639 10.25403 -1.285215 0.56972 -1.80217
Ta 1.04406 2.95713 10.2879 0.54537 1.767964 -1.435358
Ta 2.78879 4.62903 11.50554 1.816283 1.761154 1.997143
Ta 3.64576 5.81754 9.10448 -0.291727 0.525333 1.415918
Ta 6.14975 4.49268 10.80918 -3.938361 -1.263146 1.537617
Ta 8.46844 3.03493 11.91111 -0.260212 -0.549013 1.590318
Ta 7.95371 4.47804 9.32882 3.486802 -0.184534 -0.465321
Ta 10.60265 3.91791 10.65025 1.584639 0.666232 1.28596
Ta 2.41835 7.66344 11.35717 3.582823 -2.530851 -1.921205
Ta 5.6897 7.16124 11.11328 -0.724382 2.649569 -1.819833
Ta 8.24854 8.99729 11.81822 -0.58882 -1.012186 0.957519
Ta 10.50201 6.92143 10.75604 -0.179214 -0.360035 0.514513
Ta 0.20749 8.75375 10.46189 -1.586508 0.42554 -0.709369
Ta 2.55072 10.18804 10.88287 1.336488 2.096133 -1.047152
Ta 4.96405 12.00073 9.46535 1.226786 1.399389 2.14847
Ta 2.9582 11.89523 1.24555 -0.497007 -1.084677 0.372878
Ta 5.43899 10.20671 12.04447 0.457816 0.156284 -2.53866
Ta 7.88861 11.67933 12.19294 -0.209863 1.614617 -0.260277
Ta 11.22489 11.04751 10.7648 2.246152 1.517056 4.384995
100
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1099.673012 stress="64329.38 4705.339999999999 16428.34 4705.339999999999 41963.4 -4448.86 16428.34 -4448.86 54142.01"
Ta 0.38188 4.35838 0.74564 -0.727255 -2.684915 -1.502186
Ta 1.34891 1.23814 1.97516 -0.901556 -0.105425 1.00657
Ta 3.91629 1.3428 2.33074 3.786054 2.848263 -0.971111
Ta 2.50882 2.14034 12.20579 -0.262289 0.109978 0.538412
Ta 8.20217 1.50457 1.09255 -0.492384 -1.785903 2.601547
Ta 10.36593 3.31163 1.41537 1.881298 -2.609227 -1.324217
Ta 10.4022 0.62792 3.78647 -0.90696 3.879838 -1.72804
Ta 1.89782 6.78766 2.24739 0.610213 0.257066 0.30111
Ta 5.50184 3.35273 0.83641 -0.560965 -1.138714 0.441504
Ta 2.32284 3.6359 2.17719 2.602499 1.961671 1.752727
Ta 5.3072 5.9129 1.35024 -1.807728 1.348974 1.869601
Ta 7.97916 4.52402 2.2256 -1.448678 0.224978 0.932881
Ta 12.08411 5.36653 3.17826 1.407869 -0.153369 -2.235907
Ta 9.93622 6.94867 2.71342 -0.96168 -0.819272 -0.695758
Ta 9.90617 5.56065 0.39246 1.437756 2.22277 -1.483484
Ta 2.03145 9.47094 3.47002 -0.365866 -1.501921 0.223241
Ta 3.89512 9.09235 1.57401 -0.289378 -1.595243 -0.704364
Ta 6.55755 9.06145 1.13007 1.481441 -1.964278 0.317382
Ta 7.19441 5.95163 12.15045 5.313352 -0.388306 3.350518
Ta 0.47731 6.73144 12.49172 -2.324959 2.468907 0.162569
Ta 11.99106 8.65573 2.136 0.320078 0.329798 0.427882
Ta 10.46579 8.3526 12.36863 0.469025 0.961865 1.106144
Ta 1.09582 9.74623 0.42674 -0.367347 0.331195 0.683008
Ta 6.08716 11.81081 1.97743 -0.347952 0.939564 0.150091
Ta 10.03534 11.67059 1.4824 1.765295 -0.063423 0.419687
Ta 0.08024 12.16929 6.35254 3.013201 1.559359 -1.565584
Ta 2.71663 1.31896 5.17141 1.289295 0.727934 -0.294145
Ta 7.31848 1.89673 4.23838 -0.731578 2.730215 -0.825462
Ta 10.8977 1.28949 6.47917 -5.83876 3.773198 -2.47763
Ta 0.45432 2.51989 4.22159 -3.64939 -0.925817 -2.950598
Ta 1.70947 4.66775 4.8384 0.462076 1.170048 -2.403113
Ta 4.57205 3.37193 4.25893 -0.109762 0.615399 0.386449
Ta 6.6353 4.9693 5.07404 -0.677674 0.753118 -0.691499
Ta 9.08878 7.33531 5.79768 -1.926322 -3.675185 0.927457
Ta 9.91121 3.22337 3.84582 -0.878305 0.821935 2.646587
Ta 11.32221 4.97359 5.54846 -1.015803 -0.259629 1.700732
Ta 0.53406 7.05513 5.42905 4.213154 0.915513 -0.387097
Ta 4.46164 6.80136 4.09833 -0.176562 -0.533475 -2.129646
Ta 3.93041 8.596 5.90044 -2.349383 1.463451 1.214532
Ta 7.45709 7.32471 3.28984 -1.580622 -0.59473 -0.153408
Ta 8.73043 9.80728 2.84372 -0.269419 -1.581451 0.380496
Ta 8.3667 9.63065 6.92756 1.753511 2.485611 1.143484
Ta 11.10448 8.19971 4.67383 -2.984282 1.041303 -1.700702
Ta 12.33138 11.59365 3.22318 2.360024 -1.006585 -0.789645
Ta 12.53349 9.89403 5.63928 3.735451 -1.567194 1.41596
Ta 3.05157 11.96433 3.46769 -2.586656 -4.605553 1.003837
Ta 5.53812 9.74587 3.73544 -0.624627 0.711032 0.321477
Ta 5.17764 0.08755 4.56072 0.792806 1.090161 2.480897
Ta 7.64882 11.92872 4.33422 1.371203 -2.646937 -1.592811
Ta 10.26273 11.13472 4.99862 -1.516508 -2.562682 1.139746
Ta 0.63147 2.19678 6.67724 -1.933442 4.953146 -0.194708
Ta 2.39775 1.15536 7.89766 1.566886 -5.944045 0.931194
Ta 5.33276 1.28983 7.19797 -1.126761 0.854886 -2.020746
Ta 7.89352 0.43228 6.56287 1.13823 0.267818 2.364431
Ta 8.88305 1.54913 9.09168 1.934009 3.681926 -0.69568
Ta 6.00124 2.16677 9.5598 8.252345 -1.117748 2.215338
Ta 2.66739 3.83317 7.06559 2.190193 -4.842621 2.418064
Ta 0.44413 5.53507 7.53921 0.172202 -0.843263 -0.144565
Ta 6.07444 4.29758 7.92983 -1.04507 0.569502 -0.853121
Ta 8.61236 4.26866 6.45192 0.842947 -0.703065 0.93539
Ta 10.50987 4.11989 8.35507 0.547985 -0.173489 -1.269773
Ta 2.02897 8.56787 8.24972 -1.223362 -0.887987 -0.332769
Ta 3.57963 5.79304 6.48017 2.842291 5.01202 -1.423259
Ta 6.53156 8.37515 5.75214 -0.50131 -0.78674 -2.188556
Ta 4.51454 9.02305 9.28712 -1.887242 0.583318 -0.321074
Ta 8.34047 6.94108 8.77392 2.702214 0.628662 0.365051
Ta 6.01989 7.16828 7.91506 -2.736883 -1.03701 0.87708
Ta 11.52313 8.08118 8.00297 0.861961 -0.750437 -2.832105
Ta 9.87066 9.68884 9.34964 -0.418705 -1.344113 0.080437
Ta 2.69897 11.01376 6.90606 0.624985 0.222953 -0.025436
Ta 5.56553 10.9604 7.05448 1.478972 -0.881736 -1.62077
Ta 6.91858 9.87487 9.3601 -0.933279 -1.508382 -2.062547
Ta 7.56671 12.23671 9.78063 -0.406385 -0.308972 0.183521
Ta 10.22294 11.87342 7.79903 -1.175658 -1.688479 1.642029
Ta 0.04509 10.83657 8.74612 1.380926 -0.290325 -0.323702
Ta 0.94632 0.06721 10.62363 1.061812 0.946373 0.815892
Ta 3.83384 2.56871 9.64718 -1.450486 1.088741 1.78581
Ta 4.91898 0.74942 12.23402 2.069575 0.652415 -1.682263
Ta 10.35682 1.29618 11.60881 -1.007516 -0.380767 -0.681798
Ta 12.25089 0.25724 0.5674 -1.167993 -0.553636 -1.082113
Ta 12.05792 1.27062 8.79257 -1.958821 -0.199606 3.512891
Ta 0.94154 6.36726 9.79464 -0.470327 -1.562595 2.388469
Ta 1.55131 2.94376 9.49017 -5.482202 3.713318 2.157258
Ta 2.83736 5.28335 12.23429 0.21999 -0.856343 -0.328898
Ta 3.28912 5.72925 9.20121 2.590913 0.102617 0.278337
Ta 5.23966 4.63128 11.01018 -0.510883 -1.107745 -0.843113
Ta 8.09196 3.41706 12.13822 -0.502547 -2.144772 0.04882
Ta 8.1563 4.57839 10.05093 0.383882 0.414866 -3.808578
Ta 10.79442 4.02679 10.93553 1.752466 -1.881501 1.268269
Ta 2.71931 8.02403 11.22143 2.049893 -0.963189 1.387113
Ta 5.73731 7.44013 11.32002 -4.676222 3.883048 -2.762461
Ta 8.16217 8.96831 11.31638 0.374044 -1.476354 1.757164
Ta 10.92094 6.50569 10.08481 -2.942535 0.663572 0.583517
Ta 0.13295 8.72748 10.50938 -1.244418 2.69593 0.1167
Ta 2.76073 10.72733 11.03757 0.159817 -0.598944 -1.675276
Ta 4.565 12.20225 9.16074 -0.475524 -0.325595 2.074182
Ta 3.333 11.65103 0.9196 -2.017399 0.539865 -1.533111
Ta 5.52052 10.58245 11.86999 -0.929433 -0.112136 -1.59182
Ta 7.97547 11.45742 0.05805 -0.0746 0.038856 -1.899211
Ta 11.12836 11.17255 11.09073 -0.284488 0.783851 1.570373
100
Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1121.31506 stress="6315.33 3551.01 1290.84 3551.01 7373.36 -1793.4699999999998 1290.84 -1793.4699999999998 -4190.5599999999995"
Ta 0.64937 3.12625 0.43144 -0.384771 0.95129 0.165479
Ta 1.36715 0.72175 2.1191 -0.396084 1.361974 -0.172418
Ta 4.5846 1.15642 2.6142 -0.373595 0.78336 -1.848167
Ta 3.4656 2.34361 0.38597 -2.224767 -1.381119 -1.370954
Ta 7.88853 1.1719 1.55114 -0.598212 -0.078923 1.145428
Ta 10.07282 2.82479 1.63047 1.639511 -1.074148 -1.081096
Ta 10.53174 0.56802 2.94785 0.257895 1.267816 1.941643
Ta 2.10362 6.2679 1.6589 0.701345 0.454084 2.496936
Ta 5.6154 3.59317 1.03035 0.195919 -1.236583 -0.019497
Ta 3.32731 3.74082 2.62776 -1.283076 0.780111 0.884303
Ta 4.82978 6.12805 1.02771 1.04951 2.209193 2.462833
Ta 7.60239 4.46941 2.24663 1.036576 0.558243 2.859549
Ta 12.48993 4.97942 2.67215 -0.349711 -0.000505 0.40415
Ta 9.84709 6.20394 2.82647 -0.257749 1.429134 0.922074
Ta 10.38504 5.10677 0.57401 -0.209053 1.4898 -1.696587
Ta 2.12734 8.88431 2.41071 -0.896766 0.496609 1.485094
Ta 4.37717 9.21766 1.21522 -0.870196 -1.493612 0.07125
Ta 7.07182 9.00281 1.02655 0.183737 -1.129029 -0.559981
Ta 7.71788 6.33342 0.33272 -0.30082 1.581148 -1.075768
Ta 12.44465 6.65378 0.30277 0.556355 -0.191302 -1.493292
Ta 12.09046 8.23945 2.26765 -0.509885 1.361164 -0.650694
Ta 9.81566 8.34073 0.27729 0.6859 1.115843 0.637478
Ta 0.91684 11.16462 0.54206 0.073874 -1.819993 0.221407
Ta 5.69432 11.50075 1.29392 1.279331 1.42035 2.206812
Ta 10.71239 11.30092 1.18755 -0.759539 -2.842687 -0.44627
Ta 0.12647 0.57355 5.6744 1.485357 -0.339908 0.72473
Ta 2.40387 1.53268 4.75274 0.971096 -0.38073 0.869134
Ta 6.4354 2.09058 4.44464 1.8115 0.323829 -0.954613
Ta 10.29448 1.87908 6.14933 -0.973544 0.673823 0.524211
Ta 12.13409 2.64826 3.96133 1.041975 -0.146906 -0.101053
Ta 1.89139 4.2711 5.14514 -1.126257 1.765095 -1.172303
Ta 4.29285 3.26764 5.49838 1.359585 0.954058 -0.894642
Ta 6.22054 4.99782 4.76901 -0.57103 0.193676 0.659475
Ta 8.73015 5.75307 5.41647 0.977001 1.137808 0.707847
Ta 9.46292 3.6411 4.00924 0.208171 -0.619736 1.487252
Ta 11.80799 5.28602 5.31887 -1.14111 -1.708079 1.708749
Ta 1.42351 7.04153 5.51044 0.442962 1.999421 -1.932131
Ta 3.99608 6.77694 4.00068 0.020115 -0.082585 -0.562723
Ta 3.50684 9.23442 5.21977 0.277684 0.652346 0.809939
Ta 6.82787 7.1376 3.15953 0.461297 -1.023286 -0.200358
Ta 9.15017 9.16521 3.22539 0.975528 -0.406877 -2.361923
Ta 9.03229 9.22399 5.76536 -0.96211 0.660671 1.97306
Ta 11.42908 7.93297 4.71336 -1.075725 2.179405 -1.299081
Ta 0.05087 11.06881 3.63544 0.18806 -0.894103 -2.497085
Ta 0.61823 10.14934 5.99785 0.964288 -1.323025 0.615744
Ta 2.87244 11.55729 3.56061 -0.950735 -1.383789 -0.752604
Ta 6.21349 9.52465 3.78915 -1.000365 1.509307 0.554842
Ta 5.15602 12.31549 4.62675 0.565237 -0.704465 1.119632
Ta 8.08827 11.62648 3.35101 -0.339071 0.461047 0.284645
Ta 10.68985 11.76775 5.34052 -2.452377 -2.887406 0.054989
Ta 0.14268 2.96019 7.28952 -1.17741 0.302926 -1.013001
Ta 1.79625 1.2317 8.73242 1.145361 -3.820996 -0.45811
Ta 5.07039 1.39926 7.46358 -0.781338 0.724617 -1.541559
Ta 7.57216 0.49788 6.56353 0.962384 0.05587 -0.04513
Ta 9.27827 2.61852 8.92732 0.176007 -0.879678 -0.926458
Ta 6.54771 2.47044 9.38651 2.190569 0.166399 1.077573
Ta 2.76284 3.40149 7.77645 3.137421 -0.183358 -0.704336
Ta 1.46964 5.59388 7.81661 -3.887251 -0.228325 -0.342894
Ta 5.28247 4.64737 8.03918 0.338155 -1.923057 0.116762
Ta 7.44449 3.18893 6.73322 1.141594 1.207491 -0.292546
Ta 11.12935 5.21434 8.64857 -1.612825 -2.999306 -1.714386
Ta 1.54461 8.15093 8.61321 0.347763 2.086893 -0.257285
Ta 3.74639 6.51293 6.87702 0.959722 -0.501443 -1.452222
Ta 6.16432 8.04946 6.35417 0.023322 -2.311879 -2.364886
Ta 4.17774 8.81779 8.33178 -1.45671 1.390508 1.192928
Ta 8.79674 7.34098 7.76356 0.744674 0.017978 0.615727
Ta 6.3995 6.81915 8.95492 -2.56268 0.245528 -0.18037
Ta 11.65865 7.47829 7.15549 -0.141642 0.63044 2.199066
Ta 10.36878 9.3845 9.0403 -0.66872 0.230975 -0.20666
Ta 3.44367 12.01539 7.00233 -1.966426 -2.282219 -0.555493
Ta 6.18022 10.72879 6.38769 -0.159595 0.636574 0.422497
Ta 6.60979 9.53788 8.62428 1.893523 1.309962 1.811685
Ta 7.82809 11.91798 9.44419 -1.75495 0.501787 1.526707
Ta 9.83162 12.15132 7.88212 0.675577 0.0338 -0.256919
Ta 12.33473 11.37557 8.23941 1.476837 0.086277 1.652827
Ta 1.26867 0.5664 11.43089 0.552369 0.109749 -1.014297
Ta 4.11323 2.51574 10.31659 -0.216484 0.602173 -0.337403
Ta 6.1981 1.3171 12.07577 -0.840924 -1.268238 -1.122831
Ta 8.93316 0.96241 11.49866 0.200771 0.591493 -0.447815
Ta 11.51202 0.95161 12.55636 0.023759 0.436473 0.983974
Ta 11.74771 1.34839 9.48403 -0.672837 0.114932 -0.4313
Ta 0.37088 6.14613 10.23785 1.469982 0.175809 2.274858
Ta 1.53343 3.45239 10.16056 -2.401632 0.95373 1.427778
Ta 2.97984 4.88656 12.27482 -1.163376 -0.933805 -0.832442
Ta 3.23113 5.88226 9.89191 1.644345 0.515055 -2.001086
Ta 5.83202 4.76093 11.09154 -1.265112 -0.209543 -0.313576
Ta 8.18149 3.7694 12.32031 -0.908072 -2.871898 -1.645014
Ta 8.28389 5.18304 9.86813 1.06209 -0.729605 -0.590042
Ta 10.60165 3.38032 11.14631 2.294652 0.864636 -1.210164
Ta 2.16602 8.04842 12.06324 1.617599 0.103075 -0.814791
Ta 5.19763 7.5131 11.34985 -0.346409 1.752742 -0.487937
Ta 7.92875 8.24785 10.61624 0.728867 1.077493 1.692555
Ta 10.42049 6.95313 10.57826 -0.286476 0.160363 0.370268
Ta 12.38682 9.14199 11.43376 -0.594871 0.767297 -0.960584
Ta 2.2479 10.73902 9.80504 -0.028268 0.335889 0.421595
Ta 4.91854 12.45236 9.55661 -0.382663 -1.868957 -0.192626
Ta 3.60604 12.29562 12.33442 -0.6243 -0.490257 0.799831
Ta 5.45536 10.4337 11.30531 0.355343 -0.806764 -0.469902
Ta 8.0691 11.11452 12.46882 0.894574 0.749785 -0.70888
Ta 10.68626 11.50854 10.77779 0.440455 -1.251201 0.450872

250
examples/PACKAGES/pod/Ta/XYZ/Surface.xyz Normal file
View File

@ -0,0 +1,250 @@
24
Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.911828 stress="-9651.84 0.0 0.0 0.0 -7622.87 0.0 0.0 0.0 -272.58"
Ta 2.34759 1.66 0.09121 0.0 0.0 0.001057
Ta 0.0 0.0 0.09121 0.0 0.0 0.001057
Ta 0.0 1.66 2.3361 0.0 0.0 0.000335
Ta 2.34759 0.0 2.3361 0.0 0.0 0.000335
Ta 2.34759 1.66 4.68536 0.0 0.0 0.000274
Ta 0.0 0.0 4.68536 0.0 0.0 0.000274
Ta 0.0 1.66 7.03392 0.0 0.0 0.000349
Ta 2.34759 0.0 7.03392 0.0 0.0 0.000349
Ta 2.34759 1.66 9.38594 0.0 0.0 -0.000481
Ta 0.0 0.0 9.38594 0.0 0.0 -0.000481
Ta 0.0 1.66 11.73648 0.0 0.0 -0.000487
Ta 2.34759 0.0 11.73648 0.0 0.0 -0.000487
Ta 2.34759 1.66 14.08712 0.0 0.0 0.000487
Ta 0.0 0.0 14.08712 0.0 0.0 0.000487
Ta 0.0 1.66 16.43764 0.0 0.0 0.000481
Ta 2.34759 0.0 16.43764 0.0 0.0 0.000481
Ta 2.34759 1.66 18.78966 0.0 0.0 -0.000349
Ta 0.0 0.0 18.78966 0.0 0.0 -0.000349
Ta 0.0 1.66 21.13823 0.0 0.0 -0.000274
Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000274
Ta 2.34759 1.66 23.48739 0.0 0.0 -0.000335
Ta 0.0 0.0 23.48739 0.0 0.0 -0.000335
Ta 0.0 1.66 25.73229 0.0 0.0 -0.001057
Ta 2.34759 0.0 25.73229 0.0 0.0 -0.001057
48
Lattice = "6.64001325846 0.0 0.0 0.0 6.64001325846 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.359452 stress="-6438.73 0.0 0.0 0.0 -6438.73 0.0 0.0 0.0 -286.5"
Ta 1.66001 1.66 1.62137 0.0 0.0 -3e-05
Ta 0.0 0.0 0.17247 0.0 0.0 0.00038
Ta 1.66001 1.66 4.98756 0.0 0.0 0.000833
Ta 0.0 0.0 3.27999 0.0 0.0 0.000359
Ta 1.66001 1.66 8.28844 0.0 0.0 0.00041
Ta 0.0 0.0 6.62582 0.0 0.0 6.6e-05
Ta 1.66001 1.66 11.63419 0.0 0.0 -6.6e-05
Ta 0.0 0.0 9.97156 0.0 0.0 -0.00041
Ta 1.66001 1.66 14.98001 0.0 0.0 -0.000359
Ta 0.0 0.0 13.27244 0.0 0.0 -0.000833
Ta 1.66001 1.66 18.08753 0.0 0.0 -0.00038
Ta 0.0 0.0 16.63864 0.0 0.0 3e-05
Ta 1.66001 4.98001 1.62137 0.0 0.0 -3e-05
Ta 0.0 3.32001 0.17247 0.0 0.0 0.00038
Ta 1.66001 4.98001 4.98756 0.0 0.0 0.000833
Ta 0.0 3.32001 3.27999 0.0 0.0 0.000359
Ta 1.66001 4.98001 8.28844 0.0 0.0 0.00041
Ta 0.0 3.32001 6.62582 0.0 0.0 6.6e-05
Ta 1.66001 4.98001 11.63419 0.0 0.0 -6.6e-05
Ta 0.0 3.32001 9.97156 0.0 0.0 -0.00041
Ta 1.66001 4.98001 14.98001 0.0 0.0 -0.000359
Ta 0.0 3.32001 13.27244 0.0 0.0 -0.000833
Ta 1.66001 4.98001 18.08753 0.0 0.0 -0.00038
Ta 0.0 3.32001 16.63864 0.0 0.0 3e-05
Ta 4.98002 1.66 1.62137 0.0 0.0 -3e-05
Ta 3.32001 0.0 0.17247 0.0 0.0 0.00038
Ta 4.98002 1.66 4.98756 0.0 0.0 0.000833
Ta 3.32001 0.0 3.27999 0.0 0.0 0.000359
Ta 4.98002 1.66 8.28844 0.0 0.0 0.00041
Ta 3.32001 0.0 6.62582 0.0 0.0 6.6e-05
Ta 4.98002 1.66 11.63419 0.0 0.0 -6.6e-05
Ta 3.32001 0.0 9.97156 0.0 0.0 -0.00041
Ta 4.98002 1.66 14.98001 0.0 0.0 -0.000359
Ta 3.32001 0.0 13.27244 0.0 0.0 -0.000833
Ta 4.98002 1.66 18.08753 0.0 0.0 -0.00038
Ta 3.32001 0.0 16.63864 0.0 0.0 3e-05
Ta 4.98002 4.98001 1.62137 0.0 0.0 -3e-05
Ta 3.32001 3.32001 0.17247 0.0 0.0 0.00038
Ta 4.98002 4.98001 4.98756 0.0 0.0 0.000833
Ta 3.32001 3.32001 3.27999 0.0 0.0 0.000359
Ta 4.98002 4.98001 8.28844 0.0 0.0 0.00041
Ta 3.32001 3.32001 6.62582 0.0 0.0 6.6e-05
Ta 4.98002 4.98001 11.63419 0.0 0.0 -6.6e-05
Ta 3.32001 3.32001 9.97156 0.0 0.0 -0.00041
Ta 4.98002 4.98001 14.98001 0.0 0.0 -0.000359
Ta 3.32001 3.32001 13.27244 0.0 0.0 -0.000833
Ta 4.98002 4.98001 18.08753 0.0 0.0 -0.00038
Ta 3.32001 3.32001 16.63864 0.0 0.0 3e-05
40
Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-459.216162 stress="-27041.87 0.0 0.0 0.0 -26744.41 19.599999999999998 0.0 19.599999999999998 -29530.539999999997"
Ta 2.34759 6.77692 0.9584 0.0 0.00104 0.266836
Ta 0.0 2.71077 0.9584 0.0 0.00104 0.266836
Ta 2.34759 4.06615 0.0 0.0 -0.000781 2.01398
Ta 2.34759 4.06615 2.8752 0.0 0.002127 -0.707743
Ta 0.0 5.42154 1.9168 0.0 -0.0035 -1.222398
Ta 2.34759 6.77692 3.83361 0.0 0.000551 -0.353108
Ta 0.0 0.0 0.0 0.0 -0.000781 2.01398
Ta 0.0 0.0 2.8752 0.0 0.002127 -0.707743
Ta 2.34759 1.35538 1.9168 0.0 -0.0035 -1.222398
Ta 0.0 2.71077 3.83361 0.0 0.000551 -0.353108
Ta 0.0 5.42154 4.79201 0.0 0.001693 -0.22097
Ta 2.34759 6.77692 6.70881 0.0 0.000422 -0.070866
Ta 2.34759 1.35538 4.79201 0.0 0.001693 -0.22097
Ta 0.0 2.71077 6.70881 0.0 0.000422 -0.070866
Ta 2.34759 4.06615 5.75041 0.0 -0.000841 0.251247
Ta 2.34759 4.06615 8.62561 0.0 -0.000554 0.023395
Ta 0.0 5.42154 7.66721 0.0 -0.000869 -0.03418
Ta 0.0 0.0 5.75041 0.0 -0.000841 0.251247
Ta 0.0 0.0 8.62561 0.0 -0.000554 0.023395
Ta 2.34759 1.35538 7.66721 0.0 -0.000869 -0.03418
Ta 0.0 5.42154 10.5424 0.0 0.000869 0.03418
Ta 2.34759 6.77692 9.58401 0.0 0.000554 -0.023395
Ta 2.34759 6.77692 12.4592 0.0 0.000841 -0.251247
Ta 2.34759 1.35538 10.5424 0.0 0.000869 0.03418
Ta 0.0 2.71077 9.58401 0.0 0.000554 -0.023395
Ta 0.0 2.71077 12.4592 0.0 0.000841 -0.251247
Ta 2.34759 4.06615 11.5008 0.0 -0.000422 0.070866
Ta 0.0 5.42154 13.4176 0.0 -0.001693 0.22097
Ta 0.0 0.0 11.5008 0.0 -0.000422 0.070866
Ta 2.34759 1.35538 13.4176 0.0 -0.001693 0.22097
Ta 2.34759 4.06615 14.376 0.0 -0.000551 0.353108
Ta 0.0 5.42154 16.2928 0.0 0.0035 1.222398
Ta 2.34759 6.77692 15.3344 0.0 -0.002127 0.707743
Ta 2.34759 6.77692 18.2096 0.0 0.000781 -2.01398
Ta 0.0 0.0 14.376 0.0 -0.000551 0.353108
Ta 2.34759 1.35538 16.2928 0.0 0.0035 1.222398
Ta 0.0 2.71077 15.3344 0.0 -0.002127 0.707743
Ta 0.0 2.71077 18.2096 0.0 0.000781 -2.01398
Ta 2.34759 4.06615 17.2512 0.0 -0.00104 -0.266836
Ta 0.0 0.0 17.2512 0.0 -0.00104 -0.266836
40
Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-461.144076 stress="-6214.78 0.0 0.0 0.0 -6110.78 11.43 0.0 11.43 -124.44"
Ta 2.34759 6.77677 1.02996 0.0 4.9e-05 0.000956
Ta 0.0 2.71062 1.02996 0.0 4.9e-05 0.000956
Ta 2.34759 4.06617 0.30181 0.0 -0.000436 0.000304
Ta 2.34759 4.0661 2.9333 0.0 0.000405 -0.000621
Ta 0.0 5.42161 1.81457 0.0 -0.000256 -0.000454
Ta 2.34759 6.77673 3.82136 0.0 0.000483 0.001188
Ta 0.0 2e-05 0.30181 0.0 -0.000436 0.000304
Ta 0.0 8.13226 2.9333 0.0 0.000405 -0.000621
Ta 2.34759 1.35545 1.81457 0.0 -0.000256 -0.000454
Ta 0.0 2.71058 3.82136 0.0 0.000483 0.001188
Ta 0.0 5.42171 4.75865 0.0 -0.000286 3.9e-05
Ta 2.34759 6.77697 6.68474 0.0 0.000174 0.001115
Ta 2.34759 1.35555 4.75865 0.0 -0.000286 3.9e-05
Ta 0.0 2.71082 6.68474 0.0 0.000174 0.001115
Ta 2.34759 4.06631 5.76725 0.0 0.000154 -0.0006
Ta 2.34759 4.0661 8.64133 0.0 0.000311 0.000365
Ta 0.0 5.42175 7.66351 0.0 -0.000264 -0.00059
Ta 0.0 0.00016 5.76725 0.0 0.000154 -0.0006
Ta 0.0 -5e-05 8.64133 0.0 0.000311 0.000365
Ta 2.34759 1.35559 7.66351 0.0 -0.000264 -0.00059
Ta 0.0 5.42176 10.5454 0.0 -0.000164 0.000261
Ta 2.34759 6.77681 9.56856 0.0 0.000347 -0.001383
Ta 2.34759 6.77657 12.44226 0.0 0.000206 0.000791
Ta 2.34759 1.3556 10.5454 0.0 -0.000164 0.000261
Ta 0.0 2.71066 9.56856 0.0 0.000347 -0.001383
Ta 0.0 2.71042 12.44226 0.0 0.000206 0.000791
Ta 2.34759 4.06598 11.52478 0.0 0.000279 -0.00135
Ta 0.0 5.42175 13.45118 0.0 -0.000329 -0.001033
Ta 0.0 8.13214 11.52478 0.0 0.000279 -0.00135
Ta 2.34759 1.35559 13.45118 0.0 -0.000329 -0.001033
Ta 2.34759 4.06624 14.38799 0.0 0.000351 -0.000576
Ta 0.0 5.4218 16.39523 0.0 -0.000453 0.0004
Ta 2.34759 6.77687 15.2766 0.0 0.000189 0.001532
Ta 2.34759 6.77657 17.90814 0.0 -0.000603 -0.00011
Ta 0.0 9e-05 14.38799 0.0 0.000351 -0.000576
Ta 2.34759 1.35564 16.39523 0.0 -0.000453 0.0004
Ta 0.0 2.71072 15.2766 0.0 0.000189 0.001532
Ta 0.0 2.71042 17.90814 0.0 -0.000603 -0.00011
Ta 2.34759 4.06617 17.17945 0.0 -0.000157 -0.000235
Ta 0.0 2e-05 17.17945 0.0 -0.000157 -0.000235
24
Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.635146 stress="-21250.23 0.0 0.0 0.0 -20345.210000000003 0.0 0.0 0.0 -14676.96"
Ta 2.34759 1.66 0.0 0.0 0.0 0.48507
Ta 0.0 0.0 0.0 0.0 0.0 0.48507
Ta 0.0 1.66 2.34759 0.0 0.0 -0.412878
Ta 2.34759 0.0 2.34759 0.0 0.0 -0.412878
Ta 2.34759 1.66 4.69519 0.0 0.0 -0.096961
Ta 0.0 0.0 4.69519 0.0 0.0 -0.096961
Ta 0.0 1.66 7.04278 0.0 0.0 0.008179
Ta 2.34759 0.0 7.04278 0.0 0.0 0.008179
Ta 2.34759 1.66 9.39038 0.0 0.0 -0.003881
Ta 0.0 0.0 9.39038 0.0 0.0 -0.003881
Ta 0.0 1.66 11.738 0.0 0.0 0.002591
Ta 2.34759 0.0 11.738 0.0 0.0 0.002591
Ta 2.34759 1.66 14.0856 0.0 0.0 -0.002591
Ta 0.0 0.0 14.0856 0.0 0.0 -0.002591
Ta 0.0 1.66 16.4332 0.0 0.0 0.003881
Ta 2.34759 0.0 16.4332 0.0 0.0 0.003881
Ta 2.34759 1.66 18.7808 0.0 0.0 -0.008179
Ta 0.0 0.0 18.7808 0.0 0.0 -0.008179
Ta 0.0 1.66 21.1284 0.0 0.0 0.096961
Ta 2.34759 0.0 21.1284 0.0 0.0 0.096961
Ta 2.34759 1.66 23.4759 0.0 0.0 0.412878
Ta 0.0 0.0 23.4759 0.0 0.0 0.412878
Ta 0.0 1.66 25.8235 0.0 0.0 -0.48507
Ta 2.34759 0.0 25.8235 0.0 0.0 -0.48507
30
Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.592525 stress="-9399.49 0.0 -208.25 0.0 -11819.32 0.0 -208.25 0.0 132.24"
Ta 0.9892 0.0 2.7203 0.001551 0.0 -0.000488
Ta 0.00727 2.34759 4.07239 0.001169 0.0 -0.000766
Ta 2.88247 2.34759 4.07239 0.001169 0.0 -0.000766
Ta 0.17997 0.0 0.18449 0.002466 0.0 -0.001108
Ta 3.05517 0.0 0.18449 0.002466 0.0 -0.001108
Ta 1.87083 2.34759 1.32776 -0.000874 0.0 -0.001517
Ta 4.74604 2.34759 1.32776 -0.000874 0.0 -0.001517
Ta 3.86441 0.0 2.7203 0.001551 0.0 -0.000488
Ta 0.94648 2.34759 6.77133 0.00042 0.0 -0.000294
Ta 0.00117 0.0 8.1367 0.000452 0.0 9.6e-05
Ta 2.87637 0.0 8.1367 0.000452 0.0 9.6e-05
Ta 1.91123 0.0 5.41489 0.001544 0.0 -5.7e-05
Ta 4.78644 0.0 5.41489 0.001544 0.0 -5.7e-05
Ta 3.82169 2.34759 6.77133 0.00042 0.0 -0.000294
Ta 0.95723 0.0 10.83871 -0.000452 0.0 -9.6e-05
Ta 0.01192 2.34759 12.20409 -0.00042 0.0 0.000294
Ta 2.88712 2.34759 12.20409 -0.00042 0.0 0.000294
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 3.83244 0.0 10.83871 -0.000452 0.0 -9.6e-05
Ta 0.95113 2.34759 14.90296 -0.001169 0.0 0.000766
Ta 5.71961 0.0 16.25507 -0.001551 0.0 0.000488
Ta 2.8444 0.0 16.25507 -0.001551 0.0 0.000488
Ta 1.96277 2.34759 17.64762 0.000874 0.0 0.001517
Ta 4.83798 2.34759 17.64762 0.000874 0.0 0.001517
Ta 1.92237 0.0 13.56045 -0.001544 0.0 5.7e-05
Ta 4.79758 0.0 13.56045 -0.001544 0.0 5.7e-05
Ta 3.82634 2.34759 14.90296 -0.001169 0.0 0.000766
Ta 0.77843 0.0 18.79091 -0.002466 0.0 0.001108
Ta 3.65364 0.0 18.79091 -0.002466 0.0 0.001108
30
Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.744506 stress="-26530.08 0.0 -2915.02 0.0 -25603.77 0.0 -2915.02 0.0 -21262.54"
Ta 0.9584 0.0 2.71077 0.048753 0.0 -0.789488
Ta 0.0 2.34759 4.06615 0.000543 0.0 0.103698
Ta 2.8752 2.34759 4.06615 0.000543 0.0 0.103698
Ta 0.0 0.0 0.0 0.302653 0.0 1.1858
Ta 2.8752 0.0 0.0 0.302653 0.0 1.1858
Ta 1.9168 2.34759 1.35538 -0.326078 0.0 -0.402735
Ta 4.79201 2.34759 1.35538 -0.326078 0.0 -0.402735
Ta 3.83361 0.0 2.71077 0.048753 0.0 -0.789488
Ta 0.9584 2.34759 6.77692 -0.058605 0.0 -0.050501
Ta 0.0 0.0 8.13231 0.022525 0.0 0.111412
Ta 2.8752 0.0 8.13231 0.022525 0.0 0.111412
Ta 1.9168 0.0 5.42154 0.017191 0.0 -0.139574
Ta 4.79201 0.0 5.42154 0.017191 0.0 -0.139574
Ta 3.83361 2.34759 6.77692 -0.058605 0.0 -0.050501
Ta 0.9584 0.0 10.8431 -0.022525 0.0 -0.111412
Ta 0.0 2.34759 12.1985 0.058605 0.0 0.050501
Ta 2.8752 2.34759 12.1985 0.058605 0.0 0.050501
Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0
Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0
Ta 3.83361 0.0 10.8431 -0.022525 0.0 -0.111412
Ta 0.9584 2.34759 14.9092 -0.000543 0.0 -0.103698
Ta 0.0 0.0 16.2646 -0.048753 0.0 0.789488
Ta 2.8752 0.0 16.2646 -0.048753 0.0 0.789488
Ta 1.9168 2.34759 17.62 0.326078 0.0 0.402735
Ta 4.79201 2.34759 17.62 0.326078 0.0 0.402735
Ta 1.9168 0.0 13.5538 -0.017191 0.0 0.139574
Ta 4.79201 0.0 13.5538 -0.017191 0.0 0.139574
Ta 3.83361 2.34759 14.9092 -0.000543 0.0 -0.103698
Ta 0.9584 0.0 18.9754 -0.302653 0.0 -1.1858
Ta 3.83361 0.0 18.9754 -0.302653 0.0 -1.1858

300
examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz Normal file
View File

@ -0,0 +1,300 @@
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=-66.990732 stress="-312387.88 0.0 -0.0 0.0 -312387.88 0.0 -0.0 0.0 -312387.88"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.35 3.35 3.35 0.0 0.0 0.0
Ta 1.675 3.35 0.0 0.0 0.0 0.0
Ta 5.025 3.35 0.0 0.0 0.0 0.0
Ta 0.0 1.675 3.35 0.0 0.0 0.0
Ta 0.0 5.025 3.35 0.0 0.0 0.0
Ta 3.35 0.0 1.675 0.0 0.0 0.0
Ta 3.35 0.0 5.025 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=-72.957807 stress="1835613.98 0.0 -0.0 0.0 1835613.98 0.0 -0.0 0.0 1835613.98"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.3 2.3 2.3 0.0 0.0 0.0
Ta 1.15 2.3 0.0 0.0 0.0 0.0
Ta 3.45 2.3 0.0 0.0 0.0 0.0
Ta 0.0 1.15 2.3 0.0 0.0 0.0
Ta 0.0 3.45 2.3 0.0 0.0 0.0
Ta 2.3 0.0 1.15 0.0 0.0 0.0
Ta 2.3 0.0 3.45 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=-94.145745 stress="145354.31 0.0 0.0 0.0 145354.31 -0.0 0.0 -0.0 145354.31"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.6 2.6 2.6 0.0 0.0 0.0
Ta 1.3 2.6 0.0 0.0 0.0 0.0
Ta 3.9 2.6 0.0 0.0 0.0 0.0
Ta 0.0 1.3 2.6 0.0 0.0 0.0
Ta 0.0 3.9 2.6 0.0 0.0 0.0
Ta 2.6 0.0 1.3 0.0 0.0 0.0
Ta 2.6 0.0 3.9 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=-94.554682 stress="18038.98 0.0 -0.0 0.0 18038.98 -0.0 -0.0 -0.0 18038.98"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.65 2.65 2.65 0.0 0.0 0.0
Ta 1.325 2.65 0.0 0.0 0.0 0.0
Ta 3.975 2.65 0.0 0.0 0.0 0.0
Ta 0.0 1.325 2.65 0.0 0.0 0.0
Ta 0.0 3.975 2.65 0.0 0.0 0.0
Ta 2.65 0.0 1.325 0.0 0.0 0.0
Ta 2.65 0.0 3.975 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=-79.438363 stress="1385239.49 0.0 0.0 0.0 1385239.49 0.0 0.0 0.0 1385239.49"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.35 2.35 2.35 0.0 0.0 0.0
Ta 1.175 2.35 0.0 0.0 0.0 0.0
Ta 3.525 2.35 0.0 0.0 0.0 0.0
Ta 0.0 1.175 2.35 0.0 0.0 0.0
Ta 0.0 3.525 2.35 0.0 0.0 0.0
Ta 2.35 0.0 1.175 0.0 0.0 0.0
Ta 2.35 0.0 3.525 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=-69.627817 stress="-324717.99 0.0 0.0 0.0 -324717.99 0.0 0.0 0.0 -324717.99"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.3 3.3 3.3 0.0 0.0 0.0
Ta 1.65 3.3 0.0 0.0 0.0 0.0
Ta 4.95 3.3 0.0 0.0 0.0 0.0
Ta 0.0 1.65 3.3 0.0 0.0 0.0
Ta 0.0 4.95 3.3 0.0 0.0 0.0
Ta 3.3 0.0 1.65 0.0 0.0 0.0
Ta 3.3 0.0 4.95 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=-82.604907 stress="-350351.07 0.0 0.0 0.0 -350351.07 0.0 0.0 0.0 -350351.07"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.05 3.05 3.05 0.0 0.0 0.0
Ta 1.525 3.05 0.0 0.0 0.0 0.0
Ta 4.575 3.05 0.0 0.0 0.0 0.0
Ta 0.0 1.525 3.05 0.0 0.0 0.0
Ta 0.0 4.575 3.05 0.0 0.0 0.0
Ta 3.05 0.0 1.525 0.0 0.0 0.0
Ta 3.05 0.0 4.575 0.0 0.0 0.0
8
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.89048 stress="8403695.620000001 0.0 0.0 0.0 8403695.620000001 0.0 0.0 0.0 8403695.620000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.0 2.0 2.0 0.0 0.0 0.0
Ta 1.0 2.0 0.0 0.0 0.0 0.0
Ta 3.0 2.0 0.0 0.0 0.0 0.0
Ta 0.0 1.0 2.0 0.0 0.0 0.0
Ta 0.0 3.0 2.0 0.0 0.0 0.0
Ta 2.0 0.0 1.0 0.0 0.0 0.0
Ta 2.0 0.0 3.0 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=-94.367599 stress="-83756.66 -0.0 0.0 -0.0 -83756.66 -0.0 0.0 -0.0 -83756.66"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.7 2.7 2.7 0.0 0.0 0.0
Ta 1.35 2.7 0.0 0.0 0.0 0.0
Ta 4.05 2.7 0.0 0.0 0.0 0.0
Ta 0.0 1.35 2.7 0.0 0.0 0.0
Ta 0.0 4.05 2.7 0.0 0.0 0.0
Ta 2.7 0.0 1.35 0.0 0.0 0.0
Ta 2.7 0.0 4.05 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=-89.248227 stress="-305522.26 0.0 0.0 0.0 -305522.26 -0.0 0.0 -0.0 -305522.26"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.9 2.9 2.9 0.0 0.0 0.0
Ta 1.45 2.9 0.0 0.0 0.0 0.0
Ta 4.35 2.9 0.0 0.0 0.0 0.0
Ta 0.0 1.45 2.9 0.0 0.0 0.0
Ta 0.0 4.35 2.9 0.0 0.0 0.0
Ta 2.9 0.0 1.45 0.0 0.0 0.0
Ta 2.9 0.0 4.35 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=-87.211997 stress="-328516.14999999997 -0.0 0.0 -0.0 -328516.14999999997 0.0 0.0 0.0 -328516.14999999997"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.95 2.95 2.95 0.0 0.0 0.0
Ta 1.475 2.95 0.0 0.0 0.0 0.0
Ta 4.425 2.95 0.0 0.0 0.0 0.0
Ta 0.0 1.475 2.95 0.0 0.0 0.0
Ta 0.0 4.425 2.95 0.0 0.0 0.0
Ta 2.95 0.0 1.475 0.0 0.0 0.0
Ta 2.95 0.0 4.425 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=-93.66897 stress="-164011.68000000002 -0.0 0.0 -0.0 -164011.68000000002 0.0 0.0 0.0 -164011.68000000002"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.75 2.75 2.75 0.0 0.0 0.0
Ta 1.375 2.75 0.0 0.0 0.0 0.0
Ta 4.125 2.75 0.0 0.0 0.0 0.0
Ta 0.0 1.375 2.75 0.0 0.0 0.0
Ta 0.0 4.125 2.75 0.0 0.0 0.0
Ta 2.75 0.0 1.375 0.0 0.0 0.0
Ta 2.75 0.0 4.125 0.0 0.0 0.0
8
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.989166 stress="6580211.09 0.0 0.0 0.0 6580211.09 0.0 0.0 0.0 6580211.09"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.05 2.05 2.05 0.0 0.0 0.0
Ta 1.025 2.05 0.0 0.0 0.0 0.0
Ta 3.075 2.05 0.0 0.0 0.0 0.0
Ta 0.0 1.025 2.05 0.0 0.0 0.0
Ta 0.0 3.075 2.05 0.0 0.0 0.0
Ta 2.05 0.0 1.025 0.0 0.0 0.0
Ta 2.05 0.0 3.075 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=-84.982834 stress="-342905.56 0.0 -0.0 0.0 -342905.56 -0.0 -0.0 -0.0 -342905.56"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.0 3.0 3.0 0.0 0.0 0.0
Ta 1.5 3.0 0.0 0.0 0.0 0.0
Ta 4.5 3.0 0.0 0.0 0.0 0.0
Ta 0.0 1.5 3.0 0.0 0.0 0.0
Ta 0.0 4.5 3.0 0.0 0.0 0.0
Ta 3.0 0.0 1.5 0.0 0.0 0.0
Ta 3.0 0.0 4.5 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=-92.536373 stress="-225855.3 0.0 -0.0 0.0 -225855.3 0.0 -0.0 0.0 -225855.3"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.8 2.8 2.8 0.0 0.0 0.0
Ta 1.4 2.8 0.0 0.0 0.0 0.0
Ta 4.2 2.8 0.0 0.0 0.0 0.0
Ta 0.0 1.4 2.8 0.0 0.0 0.0
Ta 0.0 4.2 2.8 0.0 0.0 0.0
Ta 2.8 0.0 1.4 0.0 0.0 0.0
Ta 2.8 0.0 4.2 0.0 0.0 0.0
8
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.77612 stress="5138714.33 -0.0 -0.0 -0.0 5138714.33 0.0 -0.0 0.0 5138714.33"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.1 2.1 2.1 0.0 0.0 0.0
Ta 1.05 2.1 0.0 0.0 0.0 0.0
Ta 3.15 2.1 0.0 0.0 0.0 0.0
Ta 0.0 1.05 2.1 0.0 0.0 0.0
Ta 0.0 3.15 2.1 0.0 0.0 0.0
Ta 2.1 0.0 1.05 0.0 0.0 0.0
Ta 2.1 0.0 3.15 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=-77.544107 stress="-349968.45 0.0 0.0 0.0 -349968.45 0.0 0.0 0.0 -349968.45"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.15 3.15 3.15 0.0 0.0 0.0
Ta 1.575 3.15 0.0 0.0 0.0 0.0
Ta 4.725 3.15 0.0 0.0 0.0 0.0
Ta 0.0 1.575 3.15 0.0 0.0 0.0
Ta 0.0 4.725 3.15 0.0 0.0 0.0
Ta 3.15 0.0 1.575 0.0 0.0 0.0
Ta 3.15 0.0 4.725 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=-80.114217 stress="-352410.12 0.0 0.0 0.0 -352410.12 0.0 0.0 0.0 -352410.12"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.1 3.1 3.1 0.0 0.0 0.0
Ta 1.55 3.1 0.0 0.0 0.0 0.0
Ta 4.65 3.1 0.0 0.0 0.0 0.0
Ta 0.0 1.55 3.1 0.0 0.0 0.0
Ta 0.0 4.65 3.1 0.0 0.0 0.0
Ta 3.1 0.0 1.55 0.0 0.0 0.0
Ta 3.1 0.0 4.65 0.0 0.0 0.0
8
Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.143041 stress="4001608.1 -0.0 -0.0 -0.0 4001608.1 -0.0 -0.0 -0.0 4001608.1"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.15 2.15 2.15 0.0 0.0 0.0
Ta 1.075 2.15 0.0 0.0 0.0 0.0
Ta 3.225 2.15 0.0 0.0 0.0 0.0
Ta 0.0 1.075 2.15 0.0 0.0 0.0
Ta 0.0 3.225 2.15 0.0 0.0 0.0
Ta 2.15 0.0 1.075 0.0 0.0 0.0
Ta 2.15 0.0 3.225 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=-91.040671 stress="-272236.58 -0.0 0.0 -0.0 -272236.58 -0.0 0.0 -0.0 -272236.58"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.85 2.85 2.85 0.0 0.0 0.0
Ta 1.425 2.85 0.0 0.0 0.0 0.0
Ta 4.275 2.85 0.0 0.0 0.0 0.0
Ta 0.0 1.425 2.85 0.0 0.0 0.0
Ta 0.0 4.275 2.85 0.0 0.0 0.0
Ta 2.85 0.0 1.425 0.0 0.0 0.0
Ta 2.85 0.0 4.275 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=-84.499231 stress="1025744.96 -0.0 -0.0 -0.0 1025744.96 -0.0 -0.0 -0.0 1025744.96"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.4 2.4 2.4 0.0 0.0 0.0
Ta 1.2 2.4 0.0 0.0 0.0 0.0
Ta 3.6 2.4 0.0 0.0 0.0 0.0
Ta 0.0 1.2 2.4 0.0 0.0 0.0
Ta 0.0 3.6 2.4 0.0 0.0 0.0
Ta 2.4 0.0 1.2 0.0 0.0 0.0
Ta 2.4 0.0 3.6 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=-61.825173 stress="-284789.87 -0.0 -0.0 -0.0 -284789.87 -0.0 -0.0 -0.0 -284789.87"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.45 3.45 3.45 0.0 0.0 0.0
Ta 1.725 3.45 0.0 0.0 0.0 0.0
Ta 5.175 3.45 0.0 0.0 0.0 0.0
Ta 0.0 1.725 3.45 0.0 0.0 0.0
Ta 0.0 5.175 3.45 0.0 0.0 0.0
Ta 3.45 0.0 1.725 0.0 0.0 0.0
Ta 3.45 0.0 5.175 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=-91.156873 stress="496748.23 -0.0 0.0 -0.0 496748.23 0.0 0.0 0.0 496748.23"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.5 2.5 2.5 0.0 0.0 0.0
Ta 1.25 2.5 0.0 0.0 0.0 0.0
Ta 3.75 2.5 0.0 0.0 0.0 0.0
Ta 0.0 1.25 2.5 0.0 0.0 0.0
Ta 0.0 3.75 2.5 0.0 0.0 0.0
Ta 2.5 0.0 1.25 0.0 0.0 0.0
Ta 2.5 0.0 3.75 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=-54.658744 stress="3103602.33 0.0 -0.0 0.0 3103602.33 -0.0 -0.0 -0.0 3103602.33"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.2 2.2 2.2 0.0 0.0 0.0
Ta 1.1 2.2 0.0 0.0 0.0 0.0
Ta 3.3 2.2 0.0 0.0 0.0 0.0
Ta 0.0 1.1 2.2 0.0 0.0 0.0
Ta 0.0 3.3 2.2 0.0 0.0 0.0
Ta 2.2 0.0 1.1 0.0 0.0 0.0
Ta 2.2 0.0 3.3 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=-72.277255 stress="-335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.25 3.25 3.25 0.0 0.0 0.0
Ta 1.625 3.25 0.0 0.0 0.0 0.0
Ta 4.875 3.25 0.0 0.0 0.0 0.0
Ta 0.0 1.625 3.25 0.0 0.0 0.0
Ta 0.0 4.875 3.25 0.0 0.0 0.0
Ta 3.25 0.0 1.625 0.0 0.0 0.0
Ta 3.25 0.0 4.875 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=-74.923334 stress="-344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.2 3.2 3.2 0.0 0.0 0.0
Ta 1.6 3.2 0.0 0.0 0.0 0.0
Ta 4.8 3.2 0.0 0.0 0.0 0.0
Ta 0.0 1.6 3.2 0.0 0.0 0.0
Ta 0.0 4.8 3.2 0.0 0.0 0.0
Ta 3.2 0.0 1.6 0.0 0.0 0.0
Ta 3.2 0.0 4.8 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=-64.798066 stress="2398125.0500000003 0.0 0.0 0.0 2398125.0500000003 0.0 0.0 0.0 2398125.0500000003"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.25 2.25 2.25 0.0 0.0 0.0
Ta 1.125 2.25 0.0 0.0 0.0 0.0
Ta 3.375 2.25 0.0 0.0 0.0 0.0
Ta 0.0 1.125 2.25 0.0 0.0 0.0
Ta 0.0 3.375 2.25 0.0 0.0 0.0
Ta 2.25 0.0 1.125 0.0 0.0 0.0
Ta 2.25 0.0 3.375 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=-93.048342 stress="302698.75 0.0 -0.0 0.0 302698.75 -0.0 -0.0 -0.0 302698.75"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.55 2.55 2.55 0.0 0.0 0.0
Ta 1.275 2.55 0.0 0.0 0.0 0.0
Ta 3.825 2.55 0.0 0.0 0.0 0.0
Ta 0.0 1.275 2.55 0.0 0.0 0.0
Ta 0.0 3.825 2.55 0.0 0.0 0.0
Ta 2.55 0.0 1.275 0.0 0.0 0.0
Ta 2.55 0.0 3.825 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=-64.38702 stress="-298814.67 0.0 0.0 0.0 -298814.67 0.0 0.0 0.0 -298814.67"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.4 3.4 3.4 0.0 0.0 0.0
Ta 1.7 3.4 0.0 0.0 0.0 0.0
Ta 5.1 3.4 0.0 0.0 0.0 0.0
Ta 0.0 1.7 3.4 0.0 0.0 0.0
Ta 0.0 5.1 3.4 0.0 0.0 0.0
Ta 3.4 0.0 1.7 0.0 0.0 0.0
Ta 3.4 0.0 5.1 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=-88.352871 stress="734688.7400000001 0.0 0.0 0.0 734688.7400000001 -0.0 0.0 -0.0 734688.7400000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.45 2.45 2.45 0.0 0.0 0.0
Ta 1.225 2.45 0.0 0.0 0.0 0.0
Ta 3.675 2.45 0.0 0.0 0.0 0.0
Ta 0.0 1.225 2.45 0.0 0.0 0.0
Ta 0.0 3.675 2.45 0.0 0.0 0.0
Ta 2.45 0.0 1.225 0.0 0.0 0.0
Ta 2.45 0.0 3.675 0.0 0.0 0.0

84
examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz Normal file
View File

@ -0,0 +1,84 @@
2
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.763625 stress="-315811.75 0.0 0.0 0.0 -315811.75 0.0 0.0 0.0 -315811.75"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.1 2.1 2.1 0.0 0.0 0.0
2
Lattice = "2.4 0.0 0.0 0.0 2.4 0.0 0.0 0.0 2.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.314145 stress="13221145.45 0.0 -0.0 0.0 13221145.45 0.0 -0.0 0.0 13221145.45"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.2 1.2 1.2 0.0 0.0 0.0
2
Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.209071 stress="1054433.87 -0.0 0.0 -0.0 1054433.87 -0.0 0.0 -0.0 1054433.87"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.5 1.5 1.5 0.0 0.0 0.0
2
Lattice = "2.8 0.0 0.0 0.0 2.8 0.0 0.0 0.0 2.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.780524 stress="2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.4 1.4 1.4 0.0 0.0 0.0
2
Lattice = "2.9 0.0 0.0 0.0 2.9 0.0 0.0 0.0 2.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.002205 stress="1696212.8900000001 0.0 0.0 0.0 1696212.8900000001 0.0 0.0 0.0 1696212.8900000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.45 1.45 1.45 0.0 0.0 0.0
2
Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.620568 stress="596204.8200000001 0.0 0.0 0.0 596204.8200000001 0.0 0.0 0.0 596204.8200000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.55 1.55 1.55 0.0 0.0 0.0
2
Lattice = "2.5 0.0 0.0 0.0 2.5 0.0 0.0 0.0 2.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.096885 stress="8866538.459999999 0.0 0.0 0.0 8866538.459999999 -0.0 0.0 -0.0 8866538.459999999"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.25 1.25 1.25 0.0 0.0 0.0
2
Lattice = "2.2 0.0 0.0 0.0 2.2 0.0 0.0 0.0 2.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=56.26276 stress="29925857.27 -0.0 -0.0 -0.0 29925857.27 -0.0 -0.0 -0.0 29925857.27"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.1 1.1 1.1 0.0 0.0 0.0
2
Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.585113 stress="-294769.07 0.0 0.0 0.0 -294769.07 0.0 0.0 0.0 -294769.07"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.8 1.8 1.8 0.0 0.0 0.0
2
Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.795501 stress="-334343.07 0.0 0.0 0.0 -334343.07 -0.0 0.0 -0.0 -334343.07"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.85 1.85 1.85 0.0 0.0 0.0
2
Lattice = "2.3 0.0 0.0 0.0 2.3 0.0 0.0 0.0 2.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=33.110078 stress="19804876.43 0.0 0.0 0.0 19804876.43 -0.0 0.0 -0.0 19804876.43"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.15 1.15 1.15 0.0 0.0 0.0
2
Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.885998 stress="-353363.87 -0.0 0.0 -0.0 -353363.87 -0.0 0.0 -0.0 -353363.87"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.9 1.9 1.9 0.0 0.0 0.0
2
Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.601336 stress="-119086.12999999999 0.0 -0.0 0.0 -119086.12999999999 0.0 -0.0 0.0 -119086.12999999999"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.7 1.7 1.7 0.0 0.0 0.0
2
Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.207313 stress="-226389.97 0.0 -0.0 0.0 -226389.97 0.0 -0.0 0.0 -226389.97"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.75 1.75 1.75 0.0 0.0 0.0
2
Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.898089 stress="-356527.42 0.0 -0.0 0.0 -356527.42 0.0 -0.0 0.0 -356527.42"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.95 1.95 1.95 0.0 0.0 0.0
2
Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.405474 stress="270245.51 -0.0 0.0 -0.0 270245.51 -0.0 0.0 -0.0 270245.51"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6 1.6 1.6 0.0 0.0 0.0
2
Lattice = "2.6 0.0 0.0 0.0 2.6 0.0 0.0 0.0 2.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.781324 stress="5944705.43 -0.0 0.0 -0.0 5944705.43 -0.0 0.0 -0.0 5944705.43"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.3 1.3 1.3 0.0 0.0 0.0
2
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.864936 stress="-349512.61 -0.0 -0.0 -0.0 -349512.61 0.0 -0.0 0.0 -349512.61"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.0 2.0 2.0 0.0 0.0 0.0
2
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.813086 stress="-334971.81 0.0 0.0 0.0 -334971.81 0.0 0.0 0.0 -334971.81"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.05 2.05 2.05 0.0 0.0 0.0
2
Lattice = "2.7 0.0 0.0 0.0 2.7 0.0 0.0 0.0 2.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.197201 stress="3964027.36 0.0 0.0 0.0 3964027.36 0.0 0.0 0.0 3964027.36"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.35 1.35 1.35 0.0 0.0 0.0
2
Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.696705 stress="39945.84 -0.0 -0.0 -0.0 39945.84 0.0 -0.0 0.0 39945.84"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.65 1.65 1.65 0.0 0.0 0.0

186
examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz Normal file
View File

@ -0,0 +1,186 @@
4
Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.075994 stress="4059178.91 0.0 -0.0 0.0 4059178.91 0.0 -0.0 0.0 4059178.91"
Ta 0.0 0.0 0.0 0 0 0
Ta 1.7 1.7 0.0 0 0 0
Ta 1.7 0.0 1.7 0 0 0
Ta 0.0 1.7 1.7 0 0 0
4
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=-34.873619 stress="-326647.94999999995 0.0 0.0 0.0 -326647.94999999995 -0.0 0.0 -0.0 -326647.94999999995"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.6 2.6 0.0 0.0 0.0 0.0
Ta 2.6 0.0 2.6 0.0 0.0 0.0
Ta 0.0 2.6 2.6 0.0 0.0 0.0
4
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=-43.950003 stress="-296256.79000000004 -0.0 -0.0 -0.0 -296256.79000000004 0.0 -0.0 0.0 -296256.79000000004"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.3 2.3 0.0 0.0 0.0 0.0
Ta 2.3 0.0 2.3 0.0 0.0 0.0
Ta 0.0 2.3 2.3 0.0 0.0 0.0
4
Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.991909 stress="1079302.71 0.0 0.0 0.0 1079302.71 0.0 0.0 0.0 1079302.71"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.9 1.9 0.0 0.0 0.0 0.0
Ta 1.9 0.0 1.9 0.0 0.0 0.0
Ta 0.0 1.9 1.9 0.0 0.0 0.0
4
Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.453929 stress="713769.5499999999 0.0 0.0 0.0 713769.5499999999 -0.0 0.0 -0.0 713769.5499999999"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.95 1.95 0.0 0.0 0.0 0.0
Ta 1.95 0.0 1.95 0.0 0.0 0.0
Ta 0.0 1.95 1.95 0.0 0.0 0.0
4
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=-42.686077 stress="-325547.88 0.0 0.0 0.0 -325547.88 0.0 0.0 0.0 -325547.88"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.35 2.35 0.0 0.0 0.0 0.0
Ta 2.35 0.0 2.35 0.0 0.0 0.0
Ta 0.0 2.35 2.35 0.0 0.0 0.0
4
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=-33.224653 stress="-312088.68 0.0 0.0 0.0 -312088.68 0.0 0.0 0.0 -312088.68"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.65 2.65 0.0 0.0 0.0 0.0
Ta 2.65 0.0 2.65 0.0 0.0 0.0
Ta 0.0 2.65 2.65 0.0 0.0 0.0
4
Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.862709 stress="2990127.38 0.0 0.0 0.0 2990127.38 -0.0 0.0 -0.0 2990127.38"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.75 1.75 0.0 0.0 0.0 0.0
Ta 1.75 0.0 1.75 0.0 0.0 0.0
Ta 0.0 1.75 1.75 0.0 0.0 0.0
4
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=-25.519883 stress="-222839.06 0.0 -0.0 0.0 -222839.06 -0.0 -0.0 -0.0 -222839.06"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.9 2.9 0.0 0.0 0.0 0.0
Ta 2.9 0.0 2.9 0.0 0.0 0.0
Ta 0.0 2.9 2.9 0.0 0.0 0.0
4
Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.463071 stress="7429287.470000001 0.0 -0.0 0.0 7429287.470000001 -0.0 -0.0 -0.0 7429287.470000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.6 1.6 0.0 0.0 0.0 0.0
Ta 1.6 0.0 1.6 0.0 0.0 0.0
Ta 0.0 1.6 1.6 0.0 0.0 0.0
4
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=-31.59595 stress="-295489.55 0.0 0.0 0.0 -295489.55 -0.0 0.0 -0.0 -295489.55"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.7 2.7 0.0 0.0 0.0 0.0
Ta 2.7 0.0 2.7 0.0 0.0 0.0
Ta 0.0 2.7 2.7 0.0 0.0 0.0
4
Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.100466 stress="426831.86 0.0 -0.0 0.0 426831.86 0.0 -0.0 0.0 426831.86"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.0 2.0 0.0 0.0 0.0 0.0
Ta 2.0 0.0 2.0 0.0 0.0 0.0
Ta 0.0 2.0 2.0 0.0 0.0 0.0
4
Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.052258 stress="204707.15999999997 -0.0 0.0 -0.0 204707.15999999997 -0.0 0.0 -0.0 204707.15999999997"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.05 2.05 0.0 0.0 0.0 0.0
Ta 2.05 0.0 2.05 0.0 0.0 0.0
Ta 0.0 2.05 2.05 0.0 0.0 0.0
4
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=-30.001189 stress="-277646.68 0.0 0.0 0.0 -277646.68 -0.0 0.0 -0.0 -277646.68"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.75 2.75 0.0 0.0 0.0 0.0
Ta 2.75 0.0 2.75 0.0 0.0 0.0
Ta 0.0 2.75 2.75 0.0 0.0 0.0
4
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=-22.8504 stress="-187574.33000000002 -0.0 -0.0 -0.0 -187574.33000000002 0.0 -0.0 0.0 -187574.33000000002"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 3.0 3.0 0.0 0.0 0.0 0.0
Ta 3.0 0.0 3.0 0.0 0.0 0.0
Ta 0.0 3.0 3.0 0.0 0.0 0.0
4
Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.164691 stress="5458905.82 0.0 -0.0 0.0 5458905.82 0.0 -0.0 0.0 5458905.82"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.65 1.65 0.0 0.0 0.0 0.0
Ta 1.65 0.0 1.65 0.0 0.0 0.0
Ta 0.0 1.65 1.65 0.0 0.0 0.0
4
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=-24.150343 stress="-204945.0 0.0 -0.0 0.0 -204945.0 0.0 -0.0 0.0 -204945.0"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.95 2.95 0.0 0.0 0.0 0.0
Ta 2.95 0.0 2.95 0.0 0.0 0.0
Ta 0.0 2.95 2.95 0.0 0.0 0.0
4
Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426795 stress="36447.14 -0.0 0.0 -0.0 36447.14 -0.0 0.0 -0.0 36447.14"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.1 2.1 0.0 0.0 0.0 0.0
Ta 2.1 0.0 2.1 0.0 0.0 0.0
Ta 0.0 2.1 2.1 0.0 0.0 0.0
4
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=-28.451145 stress="-259709.67 0.0 0.0 0.0 -259709.67 -0.0 0.0 -0.0 -259709.67"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.8 2.8 0.0 0.0 0.0 0.0
Ta 2.8 0.0 2.8 0.0 0.0 0.0
Ta 0.0 2.8 2.8 0.0 0.0 0.0
4
Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=40.341566 stress="13905054.1 0.0 0.0 0.0 13905054.1 0.0 0.0 0.0 13905054.1"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.5 1.5 0.0 0.0 0.0 0.0
Ta 1.5 0.0 1.5 0.0 0.0 0.0
Ta 0.0 1.5 1.5 0.0 0.0 0.0
4
Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.617912 stress="10138102.870000001 -0.0 0.0 -0.0 10138102.870000001 -0.0 0.0 -0.0 10138102.870000001"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.55 1.55 0.0 0.0 0.0 0.0
Ta 1.55 0.0 1.55 0.0 0.0 0.0
Ta 0.0 1.55 1.55 0.0 0.0 0.0
4
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=-26.954384 stress="-241322.06 0.0 -0.0 0.0 -241322.06 0.0 -0.0 0.0 -241322.06"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.85 2.85 0.0 0.0 0.0 0.0
Ta 2.85 0.0 2.85 0.0 0.0 0.0
Ta 0.0 2.85 2.85 0.0 0.0 0.0
4
Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.323696 stress="-90447.06999999999 0.0 0.0 0.0 -90447.06999999999 -0.0 0.0 -0.0 -90447.06999999999"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.15 2.15 0.0 0.0 0.0 0.0
Ta 2.15 0.0 2.15 0.0 0.0 0.0
Ta 0.0 2.15 2.15 0.0 0.0 0.0
4
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=-45.828947 stress="-183778.61 0.0 0.0 0.0 -183778.61 0.0 0.0 0.0 -183778.61"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.2 2.2 0.0 0.0 0.0 0.0
Ta 2.2 0.0 2.2 0.0 0.0 0.0
Ta 0.0 2.2 2.2 0.0 0.0 0.0
4
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=-38.16029 stress="-345892.4 -0.0 -0.0 -0.0 -345892.4 0.0 -0.0 0.0 -345892.4"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.5 2.5 0.0 0.0 0.0 0.0
Ta 2.5 0.0 2.5 0.0 0.0 0.0
Ta 0.0 2.5 2.5 0.0 0.0 0.0
4
Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.919741 stress="2180370.41 0.0 0.0 0.0 2180370.41 -0.0 0.0 -0.0 2180370.41"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.8 1.8 0.0 0.0 0.0 0.0
Ta 1.8 0.0 1.8 0.0 0.0 0.0
Ta 0.0 1.8 1.8 0.0 0.0 0.0
4
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=-41.272675 stress="-341505.95 0.0 0.0 0.0 -341505.95 -0.0 0.0 -0.0 -341505.95"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.4 2.4 0.0 0.0 0.0 0.0
Ta 2.4 0.0 2.4 0.0 0.0 0.0
Ta 0.0 2.4 2.4 0.0 0.0 0.0
4
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=-39.753322 stress="-347458.42 0.0 -0.0 0.0 -347458.42 0.0 -0.0 0.0 -347458.42"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.45 2.45 0.0 0.0 0.0 0.0
Ta 2.45 0.0 2.45 0.0 0.0 0.0
Ta 0.0 2.45 2.45 0.0 0.0 0.0
4
Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.547435 stress="1562535.85 0.0 0.0 0.0 1562535.85 -0.0 0.0 -0.0 1562535.85"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 1.85 1.85 0.0 0.0 0.0 0.0
Ta 1.85 0.0 1.85 0.0 0.0 0.0
Ta 0.0 1.85 1.85 0.0 0.0 0.0
4
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=-36.52595 stress="-338327.71 -0.0 -0.0 -0.0 -338327.71 0.0 -0.0 0.0 -338327.71"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.55 2.55 0.0 0.0 0.0 0.0
Ta 2.55 0.0 2.55 0.0 0.0 0.0
Ta 0.0 2.55 2.55 0.0 0.0 0.0
4
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=-45.016087 stress="-250456.02 -0.0 -0.0 -0.0 -250456.02 0.0 -0.0 0.0 -250456.02"
Ta 0.0 0.0 0.0 0.0 0.0 0.0
Ta 2.25 2.25 0.0 0.0 0.0 0.0
Ta 2.25 0.0 2.25 0.0 0.0 0.0
Ta 0.0 2.25 2.25 0.0 0.0 0.0

33
examples/PACKAGES/pod/Ta/coefficients.txt Normal file
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POD_coefficients: 32
-4.4439260834102629616
4.2507763567856020614
-2.317636342785090342
-3.9221278262192456054
0.83911954670339206075
-0.79841441570191451493
0.26378938970293897004
-21.611635277298233859
-15.666049364763575014
-39.299445406813141801
8.1344752166107472391
-42.618961366919663192
2.83896703294615671
3.7860864488519161419
5.3302526403343213346
0.068459467263306622575
2.9641410566557153672
0.09319910027211224246
-0.18687411753164512307
-0.24053992106031887865
-0.16710194082955912021
0.53880267803306791663
0.022340163868396822888
-0.0016838382503112482927
0.024818836492565846119
-0.0051259416351821613864
0.076934014636969999534
-0.058872357370635036711
-0.055300491475458644908
-0.12649098472524886172
0.11729160850571981878
0.0026962159226454835217

14
examples/PACKAGES/pod/Ta/data.txt Normal file
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file_format extxyz
file_extension xyz
path_to_training_data_set "XYZ"
path_to_test_data_set "XYZ"
fitting_weight_energy 100.0
fitting_weight_force 1.0
error_analysis_for_training_data_set 1
error_analysis_for_test_data_set 0

4
examples/PACKAGES/pod/Ta/in.fitpod Normal file
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# Demonstrate fitpod for POD potential
fitpod pod.txt data.txt

47
examples/PACKAGES/pod/Ta/in.pod Normal file
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# 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 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}

33
examples/PACKAGES/pod/Ta/original/coefficients.txt Normal file
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POD_coefficients: 32
-4.4439260838794059083
4.2507777719720127863
-2.3176358488020589732
-3.9221278357863424979
0.83911956888279215505
-0.7984144663620363902
0.26378940709389053776
-21.611635777592088203
-15.666047761716658471
-39.299446918900173387
8.1344776269472838237
-42.61896134724417351
2.8389670614146629291
3.7860862123723069139
5.330252749433177506
0.068459183364008135975
2.9641410436034307807
0.093199104428316831283
-0.18687410675544571803
-0.24053991066994678816
-0.16710194028255329068
0.53880267880239141043
0.022340164420542742152
-0.0016838391700418990898
0.024818837045291551602
-0.0051259418357311294437
0.076934015431256205786
-0.05887235721667969518
-0.055300488803842057228
-0.12649098464848956835
0.11729161069841081977
0.0026962162285093511753

14
examples/PACKAGES/pod/Ta/original/data.txt Normal file
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file_format extxyz
file_extension xyz
path_to_training_data_set "XYZ"
path_to_test_data_set "XYZ"
fitting_weight_energy 100.0
fitting_weight_force 1.0
error_analysis_for_training_data_set 1
error_analysis_for_test_data_set 0

28
examples/PACKAGES/pod/Ta/original/pod.txt Normal file
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# 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

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examples/PACKAGES/pod/Ta/original/test_analysis.txt Normal file
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# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 2 -16.7534 -16.7636 0.0051195 2.91582e-15 0 1.01412e-15
2 2 16.3158 16.3141 0.000809591 3.6568e-13 0 1.15351e-13
3 2 -21.2044 -21.2091 0.00235579 3.96372e-14 0 1.16233e-14
4 2 -15.7742 -15.7805 0.0031536 1.57053e-13 0 4.59787e-14
5 2 -19.0094 -19.0022 0.00359388 6.9518e-14 0 2.22678e-14
6 2 -22.6182 -22.6206 0.00116019 3.73785e-14 0 9.58912e-15
7 2 4.0935 4.09689 0.00169357 1.62443e-13 0 5.37649e-14
8 2 56.2628 56.2628 1.84356e-05 5.30145e-13 0 1.50154e-13
9 2 -22.5874 -22.5851 0.00115171 6.26456e-15 0 2.08067e-15
10 2 -21.7958 -21.7955 0.000166951 4.52994e-15 0 1.61844e-15
11 2 33.1097 33.1101 0.00021193 6.75577e-13 0 1.78245e-13
12 2 -20.8845 -20.886 0.000760569 1.95466e-15 0 6.32878e-16
13 2 -23.5844 -23.6013 0.00847191 3.26737e-14 0 9.71662e-15
14 2 -23.2041 -23.2073 0.00161813 1.09166e-14 0 3.21039e-15
15 2 -19.8979 -19.8981 0.000106099 3.42021e-15 0 1.14209e-15
16 2 -23.4046 -23.4055 0.000457595 1.80673e-14 0 5.37337e-15
17 2 -4.77656 -4.78132 0.00238133 3.81895e-13 0 1.02866e-13
18 2 -18.8685 -18.8649 0.00176551 2.76532e-15 0 9.78384e-16
19 2 -17.8166 -17.8131 0.00177189 2.13304e-15 0 5.91076e-16
20 2 -11.2027 -11.1972 0.00275484 2.43785e-13 0 8.02527e-14
21 2 -23.6848 -23.6967 0.00592875 1.67594e-14 0 6.46577e-15
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
22 100 -1105.38 -1105.6 0.00221402 31.2403 31.3985 0.2086
23 100 -1099.52 -1099.67 0.00150588 31.6429 32.0317 0.200079
24 100 -1121.63 -1121.32 0.00310139 20.2792 20.8108 0.20214
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
25 24 -279.85 -279.912 0.00257263 0.224991 0.00275309 0.00891172
26 48 -555.374 -555.359 0.0003082 0.761292 0.00302063 0.0326727
27 40 -459.178 -459.216 0.000948775 5.18174 5.04614 0.0544338
28 40 -460.835 -461.144 0.00772097 1.16572 0.00558274 0.0466977
29 24 -279.766 -279.635 0.00547126 1.05907 1.2888 0.0172812
30 30 -346.614 -346.593 0.000719887 0.36175 0.0084462 0.0260836
31 30 -345.825 -345.745 0.00269438 3.30991 3.12496 0.0526269
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
32 4 -19.0778 -19.076 0.000442391 1.98294e-13 0 4.95277e-14
33 4 -34.8692 -34.8736 0.00111019 5.61431e-15 0 1.33603e-15
34 4 -43.9525 -43.95 0.000627884 9.12851e-15 0 1.92229e-15
35 4 -40.9948 -40.9919 0.000719909 6.6396e-14 0 1.60781e-14
36 4 -43.4633 -43.4539 0.00234223 3.76196e-14 0 9.17423e-15
37 4 -42.6811 -42.6861 0.00124211 1.64125e-14 0 4.2054e-15
38 4 -33.2195 -33.2247 0.00127794 2.25815e-15 0 5.21032e-16
39 4 -26.8602 -26.8627 0.000632947 2.44367e-13 0 5.52308e-14
40 4 -25.5255 -25.5199 0.0014038 1.43463e-15 0 3.02343e-16
41 4 3.46157 3.46307 0.000375131 2.19553e-13 0 5.4367e-14
42 4 -31.5938 -31.5959 0.00054517 5.95136e-15 0 1.37791e-15
43 4 -45.085 -45.1005 0.00385426 1.11347e-13 0 2.85289e-14
44 4 -46.0533 -46.0523 0.000254489 1.61297e-14 0 3.48507e-15
45 4 -30.0023 -30.0012 0.000269982 3.80168e-15 0 9.7204e-16
46 4 -22.8436 -22.8504 0.00170872 1.90545e-15 0 4.03882e-16
47 4 -9.16085 -9.16469 0.00095975 4.30238e-13 0 8.9256e-14
48 4 -24.1551 -24.1503 0.00120037 1.10377e-15 0 2.77351e-16
49 4 -46.4354 -46.4268 0.002159 5.60838e-15 0 1.41504e-15
50 4 -28.4543 -28.4511 0.00079681 4.96176e-15 0 1.17357e-15
51 4 40.3418 40.3416 5.41623e-05 8.0115e-13 0 1.71424e-13
52 4 19.6176 19.6179 8.0401e-05 6.79596e-13 0 1.59407e-13
53 4 -26.9594 -26.9544 0.00126634 2.61541e-15 0 6.50717e-16
54 4 -46.3241 -46.3237 0.000110249 1.31731e-14 0 3.22711e-15
55 4 -45.8238 -45.8289 0.0012747 1.38516e-14 0 3.44939e-15
56 4 -38.1703 -38.1603 0.00250351 2.55894e-15 0 5.67512e-16
57 4 -32.9289 -32.9197 0.0022913 5.22933e-14 0 1.20716e-14
58 4 -41.269 -41.2727 0.000919169 6.59356e-15 0 1.67656e-15
59 4 -39.7627 -39.7533 0.0023543 7.22995e-15 0 1.55464e-15
60 4 -37.5395 -37.5474 0.00197525 7.31586e-14 0 1.68018e-14
61 4 -36.5275 -36.526 0.000375808 5.44224e-15 0 1.10669e-15
62 4 -45.0161 -45.0161 5.62855e-06 1.23003e-14 0 3.07708e-15
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
63 64 -754.238 -754.22 0.000274727 8.31595 8.39867 0.0472604
64 64 -753.82 -753.865 0.000700909 9.21247 9.13443 0.0513234
65 64 -754.07 -754.022 0.000752623 8.90065 9.01726 0.0495587
66 64 -754.259 -754.28 0.000321622 8.42112 8.38173 0.0530639
67 64 -753.8 -753.777 0.000355709 9.51222 9.47831 0.0524179
68 64 -754.032 -754.049 0.000256413 8.51258 8.46532 0.0533916
69 64 -754.324 -754.318 9.74019e-05 8.15701 8.12769 0.051582
70 64 -753.968 -753.969 2.2513e-05 9.37525 9.42546 0.0507051
71 64 -754.133 -754.142 0.000139665 8.76965 8.82135 0.0476785
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
72 54 -631.039 -631.02 0.000358758 16.3599 16.6259 0.0787169
73 54 -631.686 -631.72 0.000616849 15.6327 15.5867 0.0800141
74 54 -631.378 -631.386 0.00015524 15.8786 15.9238 0.0847226
75 54 -632.593 -632.576 0.000312949 14.7401 14.5598 0.0780046
76 54 -630.417 -630.45 0.000610723 16.9762 16.9634 0.0894733
77 54 -631.614 -631.669 0.00102388 16.1642 16.0576 0.0823066
78 54 -632.358 -632.431 0.00136151 14.9801 14.6981 0.0827065
79 54 -630.928 -630.96 0.000593064 15.9277 15.9907 0.0851282
80 54 -623.592 -623.378 0.00395997 24.1082 24.6764 0.143088
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
81 30 -345.222 -345.176 0.001554 1.27843 1.0574 0.0416302
82 30 -346.439 -346.362 0.00256788 1.17275 1.22028 0.0267689
83 30 -345.942 -345.796 0.00487173 2.00287 2.11286 0.0302871
84 30 -345.096 -345.165 0.00228072 1.77765 1.76583 0.0434717
85 30 -346.614 -346.594 0.00068662 0.361751 0.0114887 0.0262714
86 30 -346.425 -346.396 0.000974285 1.17739 0.995468 0.0354506
87 30 -345.202 -345.319 0.00389721 1.81851 1.77204 0.0352054
88 30 -345.514 -345.595 0.00270915 1.70795 1.51601 0.0395137
89 30 -345.972 -345.986 0.000442336 1.66763 1.40625 0.0443535
90 30 -345.524 -345.384 0.0046739 1.24936 0.963574 0.0384958
91 30 -346.614 -346.583 0.00104915 0.362025 0.0126741 0.0262618
92 30 -345.381 -345.452 0.0023681 2.74483 2.78772 0.0529552
93 30 -346.614 -346.594 0.000686584 0.361764 0.0114883 0.0262714
94 30 -345.386 -345.282 0.00346478 2.16948 1.87314 0.0397787
95 30 -345.936 -345.929 0.0002285 2.19701 2.10087 0.0467157
96 30 -344.958 -345.112 0.00511047 3.16616 3.35807 0.0561941
97 30 -346.432 -346.367 0.00217709 1.27284 1.3358 0.0271938
98 30 -346.614 -346.583 0.00104859 0.361959 0.0125474 0.0262649
99 30 -344.8 -344.914 0.00378033 3.17089 3.44183 0.0630252
100 30 -345.99 -345.837 0.00509752 1.59928 1.60877 0.0287938
101 30 -344.97 -344.984 0.000463418 2.6619 2.54263 0.0507016
102 30 -346.426 -346.394 0.00108437 1.31672 1.21168 0.0369824
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
103 24 -279.082 -279.069 0.000570298 1.76972 1.75635 0.0136409
104 24 -279.771 -279.784 0.000542186 0.77306 0.905767 0.0176742
105 24 -279.85 -279.902 0.00214678 0.224242 0.00156595 0.00852216
106 24 -279.569 -279.584 0.000622842 1.02674 1.03557 0.0268526
107 24 -279.771 -279.784 0.000541561 0.773056 0.90564 0.0176842
108 24 -279.325 -279.302 0.000934295 1.43092 1.77197 0.0399227
109 24 -279.561 -279.556 0.000212609 1.26214 1.40563 0.029137
110 24 -279.244 -279.247 0.000105777 0.464109 0.481396 0.0210457
111 24 -279.325 -279.302 0.00093444 1.43092 1.77195 0.0399229
112 24 -279.244 -279.247 0.000107305 0.463238 0.480948 0.021097
113 24 -279.85 -279.896 0.00191416 0.224991 0.0106055 0.00848897
114 24 -279.569 -279.584 0.00061581 1.02748 1.03584 0.0267973
115 24 -279.151 -279.124 0.00110499 1.64027 1.80955 0.032669
116 24 -279.363 -279.379 0.000691559 0.826831 0.898269 0.0296252
117 24 -279.363 -279.379 0.000695132 0.826798 0.898081 0.029638
118 24 -279.151 -279.124 0.00110492 1.64027 1.80952 0.0326647
119 24 -279.85 -279.902 0.00214678 0.224242 0.00157037 0.00852084
120 24 -279.772 -279.793 0.000872499 0.719349 0.839261 0.0192177
121 24 -279.85 -279.896 0.00191416 0.224991 0.0106024 0.00848936
122 24 -279.21 -279.206 0.000140201 0.295275 0.00532652 0.0164578
123 24 -279.561 -279.556 0.000212733 1.26214 1.40563 0.0291363
124 24 -279.772 -279.793 0.000872082 0.719343 0.839263 0.0192176
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
125 4 -46.4372 -46.4379 0.000194357 0.000486435 0.00126595 0.000199503
126 4 -46.4413 -46.4385 0.000695402 0.000611558 0.00149255 0.000229303
127 4 -46.4352 -46.4364 0.000299579 0.000234379 0.000810592 0.000152798
128 4 -46.4408 -46.4416 0.00019811 0.000659356 0.00128368 0.000161793
129 4 -46.4165 -46.417 0.000115866 0.000532008 0.00118615 0.000176819
130 4 -46.439 -46.4405 0.00036747 0.000623849 0.00121244 0.000137003
131 4 -46.4378 -46.438 3.84947e-05 0.000741227 0.00235823 0.000385694
132 4 -46.4466 -46.4459 0.000195956 0.000723917 0.00203395 0.000330421
133 4 -46.4361 -46.4357 7.96969e-05 0.000401925 0.00169085 0.000355474
134 4 -46.4399 -46.4382 0.000426668 0.000473274 0.00116005 0.000168469
135 4 -46.427 -46.4263 0.000186384 0.000239231 0.000529702 5.55998e-05
136 4 -46.4414 -46.4433 0.000485029 0.000645432 0.00181842 0.000265685
137 4 -46.4393 -46.439 8.59714e-05 0.000593864 0.00141697 0.000210742
138 4 -46.4322 -46.4324 7.18889e-05 0.000687713 0.00101047 7.14738e-05
139 4 -46.4117 -46.4127 0.000249909 0.000850856 0.00180196 0.000236823
140 4 -46.4421 -46.4432 0.000288169 0.00048407 0.00169159 0.000252078
141 4 -46.4318 -46.4315 6.59102e-05 0.000845097 0.00168054 0.000199153
142 4 -46.4339 -46.4356 0.000432152 0.000520436 0.000959304 0.000109419
143 4 -46.4396 -46.4377 0.000488794 0.000642789 0.00121771 0.000161265
144 4 -46.4279 -46.4284 0.000128486 0.000556118 0.00206008 0.000375658
145 4 -46.4327 -46.4323 0.000121999 0.000451569 0.00062742 6.9349e-05
146 4 -46.4415 -46.4423 0.000200714 0.000651751 0.00242444 0.000478266
147 4 -46.4379 -46.4366 0.000311017 0.000233105 0.000532124 8.07043e-05
148 4 -46.4307 -46.4308 2.6674e-05 0.00064539 0.00139999 0.000193108
149 4 -46.4326 -46.4331 0.000119484 0.000235982 0.000727277 0.00010491
150 4 -46.4346 -46.4343 6.27917e-05 0.000503155 0.00128445 0.000213142
151 4 -46.4294 -46.4306 0.000285084 0.000503938 0.00131575 0.000199979
152 4 -46.4462 -46.4457 0.000136963 0.000734397 0.00180789 0.000301222
153 4 -46.4355 -46.4359 9.55456e-05 0.00050006 0.0018693 0.000278163
154 4 -46.4407 -46.4421 0.000356231 0.000447955 0.000602093 4.16273e-05
155 4 -46.4354 -46.4344 0.000235613 0.0004044 0.00109298 0.000178168
156 4 -46.4385 -46.4363 0.000538838 0.000706903 0.00183915 0.000313628
157 4 -46.4238 -46.4239 2.94249e-05 0.000657497 0.00146346 0.000212217
158 4 -46.4275 -46.4281 0.000144174 0.000442459 0.00085845 0.000109349
159 4 -46.4263 -46.4269 0.00015877 0.000617466 0.00184572 0.000301445
160 4 -46.4239 -46.4211 0.000680704 0.00067531 0.00130915 0.000139969
161 4 -46.4314 -46.4322 0.000219305 0.000338732 0.000725311 9.02107e-05
162 4 -46.4311 -46.4294 0.000418308 0.0004918 0.00106833 0.000151313
163 4 -46.4445 -46.4451 0.000167365 0.000531383 0.00177604 0.000294056
164 4 -46.4344 -46.4359 0.000365346 0.000700794 0.00237607 0.000438506
165 4 -46.4398 -46.4397 3.58937e-05 0.000229 0.0011194 0.000156906
166 4 -46.4267 -46.4283 0.000385844 0.000724674 0.001277 0.00014157
167 4 -46.4235 -46.4246 0.000264895 0.000455088 0.000803296 7.43583e-05
168 4 -46.412 -46.413 0.000255361 0.000585066 0.00124832 0.000149709
169 4 -46.4352 -46.437 0.000456647 0.000409788 0.00133194 0.000254518
170 4 -46.4435 -46.4436 2.55564e-05 0.000623891 0.00117705 0.000141076
171 4 -46.44 -46.4397 8.19777e-05 5.48861e-07 0 1.52188e-07
172 4 -46.4379 -46.4355 0.000584091 0.000677696 0.000933839 7.74603e-05
173 4 -46.4353 -46.4348 0.000140198 0.000682906 0.00117329 9.47648e-05
174 4 -46.4368 -46.4349 0.000471948 0.000721431 0.00134949 0.000164556
175 4 -46.4272 -46.4265 0.000184055 0.000697666 0.00124894 0.000157381
176 4 -46.4373 -46.437 7.18743e-05 0.000326561 0.000938419 0.000143045
177 4 -46.4288 -46.4289 2.61866e-05 0.000679714 0.00128635 0.000138086
178 4 -46.4411 -46.4425 0.000354758 0.000416831 0.000948555 0.000156435
179 4 -46.4307 -46.4287 0.000499544 0.000647462 0.00142432 0.000194304
180 4 -46.4337 -46.4334 9.0755e-05 0.000680361 0.00127638 0.000129667
181 4 -46.4404 -46.4388 0.000404352 0.000326562 0.000818694 0.000116308
182 4 -46.4413 -46.442 0.000164666 0.000488788 0.00188774 0.000321924
183 4 -46.4375 -46.439 0.000379911 0.000326282 0.000821568 0.000112665
184 4 -46.4363 -46.437 0.000163413 0.000553626 0.00148232 0.000234487
185 4 -46.4281 -46.4272 0.000206968 0.000574959 0.00129389 0.000183271
186 4 -46.4387 -46.438 0.000165751 0.000701389 0.00162729 0.000240447
187 4 -46.4199 -46.4201 3.57689e-05 0.000790695 0.00239524 0.000424666
188 4 -46.4453 -46.4452 1.93917e-05 0.000597544 0.00121933 0.000149104
189 4 -46.4446 -46.446 0.000361344 0.000465693 0.00130533 0.000196027
190 4 -46.4365 -46.4345 0.000512621 0.000508906 0.000832334 8.68421e-05
191 4 -46.4431 -46.4446 0.000366673 0.000442223 0.000974421 9.52227e-05
192 4 -46.4404 -46.4418 0.000335994 0.000654195 0.00133923 0.00018809
193 4 -46.4373 -46.4364 0.000232359 0.000719626 0.00178674 0.000268158
194 4 -46.4449 -46.4464 0.000384273 0.000415691 0.000658878 7.80725e-05
195 4 -46.448 -46.4498 0.000439735 0.00066442 0.00213506 0.000356113
196 4 -46.4258 -46.4272 0.00033994 0.000637747 0.00105079 0.000103109
197 4 -46.4268 -46.4279 0.00026763 0.000633681 0.00148767 0.000214326
198 4 -46.4429 -46.44 0.000719694 0.000437084 0.000757203 6.90113e-05
199 4 -46.4375 -46.4372 6.93006e-05 0.000481199 0.00150559 0.00022338
200 4 -46.423 -46.4226 9.03059e-05 0.000529481 0.00160171 0.000315389
201 4 -46.4434 -46.4435 2.63723e-05 0.00069306 0.0015903 0.000232957
202 4 -46.4385 -46.4399 0.00036645 0.000656113 0.00153049 0.000193408
203 4 -46.4375 -46.4377 5.54462e-05 0.000829393 0.00244025 0.000444199
204 4 -46.4442 -46.4456 0.000347818 0.00049207 0.00113392 0.000169645
205 4 -46.4393 -46.4391 5.90276e-05 0.000686324 0.00183073 0.00031568
206 4 -46.444 -46.4431 0.000219971 0.000222997 0.000576687 7.07907e-05
207 4 -46.4407 -46.4397 0.000260321 0.000498214 0.00120417 0.000168194
208 4 -46.4369 -46.4364 0.000128396 0.000641564 0.00146166 0.000250069
209 4 -46.4271 -46.4266 0.000130347 0.000505749 0.00135962 0.00014158
210 4 -46.4336 -46.434 0.000104042 0.000562351 0.00139113 0.000209298
211 4 -46.4353 -46.4363 0.000239465 0.000743422 0.00250335 0.000381586
212 4 -46.4342 -46.4345 7.50525e-05 0.000541765 0.00104164 0.000150288
213 4 -46.4389 -46.4388 4.39298e-05 0.000537075 0.00109829 0.000142348
214 4 -46.4389 -46.4403 0.000347093 0.000232595 0.000606989 0.000100894
215 4 -46.4264 -46.4229 0.000890448 0.00024615 0.000736524 0.000117661
216 4 -46.4183 -46.4181 6.34667e-05 0.000742627 0.00202841 0.000344235
217 4 -46.4404 -46.4405 1.79506e-05 0.000493462 0.00115819 0.000191627
218 4 -46.4095 -46.4098 8.98148e-05 0.000532838 0.00175957 0.000296321
219 4 -46.4416 -46.4403 0.000311747 0.000452219 0.000953404 0.000115011
220 4 -46.4376 -46.4377 3.66606e-05 0.000326841 0.00092618 0.000115974
221 4 -46.4179 -46.4165 0.000353979 0.000455538 0.000757366 7.7152e-05
222 4 -46.4407 -46.4403 0.000109593 0.000500608 0.000772539 6.86761e-05
223 4 -46.4408 -46.4384 0.000590828 0.000456374 0.000561202 2.57209e-05
224 4 -46.442 -46.4389 0.000770623 0.000462459 0.00165088 0.000274349
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
225 2 -23.6905 -23.6894 0.000566296 0.000322243 0.000622275 7.15465e-05
226 2 -23.6907 -23.6899 0.000420866 0.000316787 0.000616605 7.12846e-05
227 2 -23.6907 -23.69 0.000360056 0.000454221 0.000881043 0.000142629
228 2 -23.6907 -23.691 0.000126716 5.0496e-07 0 2.02846e-07
229 2 -23.6902 -23.6905 0.000136361 0.000297664 0.000598227 7.13726e-05
230 2 -23.6898 -23.6904 0.000309149 0.000292918 0.000592572 7.10899e-05
231 2 -23.6904 -23.6892 0.000594193 0.000325949 0.000627936 7.18562e-05
232 2 -23.6907 -23.6905 0.000105393 0.000436982 0.000864014 0.000142884
233 2 -23.6907 -23.6899 0.000403182 0.000316943 0.000615215 7.07112e-05
234 2 -23.6906 -23.6906 2.95434e-05 0.000303674 0.000603873 7.08054e-05
235 2 -23.6907 -23.6902 0.000260887 0.000550772 0.0010737 0.000213484
236 2 -23.6903 -23.6893 0.000510361 0.000462154 0.000890013 0.000142621
237 2 -23.6907 -23.6898 0.000443797 0.000558079 0.00108025 0.000213188
238 2 -23.6907 -23.6897 0.000496763 0.000444349 0.000868003 0.000141269
239 2 -23.6909 -23.6901 0.000401542 0.000694586 0.00137382 0.000215835
240 2 -23.6899 -23.6881 0.000875977 0.000333422 0.000633613 7.11784e-05
241 2 -23.6903 -23.6892 0.000517602 0.000463589 0.00088801 0.00014154
242 2 -23.6906 -23.6895 0.000553932 0.000461582 0.000886001 0.00014157
243 2 -23.6886 -23.6863 0.00115619 0.000343468 0.000640678 7.05161e-05
244 2 -23.6891 -23.6901 0.000491599 0.000413212 0.000841016 0.000142689
245 2 -23.6899 -23.6908 0.000439491 0.000419011 0.000850007 0.000144154
246 2 -23.6904 -23.6903 6.41675e-05 0.000515693 0.00104432 0.000215824
247 2 -23.6909 -23.6906 0.000135371 0.000522617 0.00105083 0.000215643
248 2 -23.6907 -23.6907 9.57238e-06 0.000302717 0.000603891 7.15877e-05
249 2 -23.6908 -23.6906 0.000128394 0.000428425 0.000859006 0.00014358
250 2 -23.6909 -23.6907 7.9483e-05 0.000429347 0.000859011 0.000143408
251 2 -23.6907 -23.6902 0.000220927 0.000443459 0.000873005 0.000143291
252 2 -23.6903 -23.6889 0.00068248 0.000454298 0.000880031 0.000142268
253 2 -23.69 -23.6901 5.91232e-05 0.000295528 0.000593997 7.0727e-05
254 2 -23.6894 -23.6874 0.000988501 0.000480881 0.000903059 0.000141008
255 2 -23.6906 -23.6898 0.00041903 0.000447888 0.000874001 0.000142106
256 2 -23.6908 -23.6904 0.000190716 4.17263e-07 0 1.55502e-07
257 2 -23.6907 -23.6904 0.000193132 0.000306924 0.00060675 7.13072e-05
258 2 -23.687 -23.6889 0.000918173 0.000392315 0.000825005 0.00014473
259 2 -23.6902 -23.6905 0.000154271 0.000736531 0.00147578 0.000285544
260 2 -23.6898 -23.6906 0.00038666 0.000292549 0.00059966 7.28611e-05
261 2 -23.6904 -23.6895 0.000478842 0.000320348 0.000619438 7.0972e-05
262 2 -23.6907 -23.6899 0.000430029 0.0004608 0.000886012 0.00014177
263 2 -23.6905 -23.6893 0.000592329 0.000728397 0.00139648 0.00021157
264 2 -23.6894 -23.6905 0.000524495 0.000288932 0.000593983 7.26088e-05
265 2 -23.6888 -23.6898 0.000496565 0.000397852 0.000834059 0.000146497
266 2 -23.6889 -23.69 0.000541456 0.000285089 0.000589769 7.27659e-05
267 2 -23.6897 -23.6906 0.000431522 0.000291544 0.000593978 7.20469e-05
268 2 -23.6909 -23.6902 0.000356541 0.000564507 0.00108432 0.000212214
269 2 -23.6901 -23.6906 0.000264815 0.000295534 0.000602468 7.26125e-05
270 2 -23.6906 -23.6898 0.000429728 0.000452849 0.000879069 0.000142426
271 2 -23.6893 -23.6903 0.000479968 3.40132e-07 0 1.02106e-07
272 2 -23.6907 -23.6906 6.80093e-05 0.000309201 0.000613775 7.19962e-05
273 2 -23.6905 -23.6906 5.48913e-05 4.53743e-07 0 1.85169e-07
274 2 -23.6905 -23.6906 7.43056e-05 0.000427118 0.000859033 0.000144178
275 2 -23.6896 -23.6879 0.000829357 0.0004806 0.000901011 0.000140342
276 2 -23.6903 -23.6907 0.000203116 0.000418611 0.000847006 0.000143199
277 2 -23.6908 -23.69 0.000426131 0.000317883 0.000619447 7.17255e-05
278 2 -23.6907 -23.6896 0.000538112 0.000448716 0.000874073 0.00014258
279 2 -23.6909 -23.6907 9.30442e-05 0.000309078 0.000612376 7.19938e-05
280 2 -23.6908 -23.6902 0.000310588 0.000445419 0.000875005 0.000143294
281 2 -23.6897 -23.6879 0.000890395 0.00059544 0.00111207 0.000210914
282 2 -23.6908 -23.6901 0.000345936 0.000436124 0.000868018 0.000144204
283 2 -23.6905 -23.6908 0.000179803 0.000301513 0.000608113 7.27583e-05
284 2 -23.6903 -23.6906 0.000131927 0.000600173 0.00121767 0.00014704
285 2 -23.6901 -23.6907 0.000279622 0.000295472 0.000602477 7.29758e-05
286 2 -23.6902 -23.6903 4.01662e-05 0.000515742 0.0010435 0.000215494
287 2 -23.6904 -23.6907 0.000133918 0.000298595 0.000601074 7.17096e-05
288 2 -23.6907 -23.6901 0.000324065 0.000448375 0.000873023 0.000141845
289 2 -23.6899 -23.6884 0.000746975 0.000332279 0.00063218 7.09638e-05
290 2 -23.6901 -23.6887 0.000710593 0.000572774 0.00109247 0.000212177
291 2 -23.6905 -23.6905 2.6039e-05 0.000429244 0.000861015 0.000143981
292 2 -23.6907 -23.6897 0.000493837 0.000318879 0.000625129 7.26032e-05
293 2 -23.6902 -23.6906 0.000190744 3.52749e-07 0 1.11846e-07
294 2 -23.6902 -23.6888 0.000712004 0.000326709 0.000625114 7.07456e-05
295 2 -23.6878 -23.6893 0.000739972 0.000397609 0.00082906 0.000144712
296 2 -23.6896 -23.6874 0.00109372 0.000606571 0.00112024 0.000209702
297 2 -23.6908 -23.6907 8.26929e-05 0.000308561 0.00061094 7.13249e-05
298 2 -23.6883 -23.6894 0.000548413 0.00028155 0.000588355 7.35068e-05
299 2 -23.6907 -23.69 0.000328188 0.000454234 0.000881006 0.000142305
300 2 -23.6889 -23.69 0.000543219 0.000414565 0.00084502 0.000144056
301 2 -23.69 -23.6908 0.000354662 0.000294669 0.000599642 7.25088e-05
302 2 -23.6906 -23.6898 0.000372644 0.000451758 0.000880022 0.000142827
303 2 -23.6901 -23.6906 0.000207665 0.000425068 0.000856001 0.000143692
304 2 -23.6901 -23.6906 0.000267661 0.000408608 0.000839002 0.00014357
305 2 -23.6901 -23.6888 0.000682556 0.00046874 0.000891019 0.00014117
306 2 -23.6906 -23.69 0.000318511 0.000319357 0.000619429 7.0805e-05
307 2 -23.6895 -23.6877 0.000904981 0.000566796 0.00108759 0.000212611
308 2 -23.6904 -23.691 0.000312246 0.000424691 0.000854004 0.000143346
309 2 -23.6903 -23.689 0.000625337 3.37929e-07 0 1.34014e-07
310 2 -23.6907 -23.69 0.000353112 3.55648e-07 0 1.4051e-07
311 2 -23.6903 -23.6906 0.00013548 0.000427177 0.000858001 0.000143801
312 2 -23.6908 -23.6906 9.52164e-05 0.000441804 0.000868007 0.000142102
313 2 -23.6896 -23.6902 0.000296419 0.000290857 0.000592589 7.15322e-05
314 2 -23.6899 -23.6905 0.000288123 0.000421796 0.000850029 0.000143209
315 2 -23.6908 -23.6905 0.000170884 0.000447669 0.00087401 0.00014219
316 2 -23.6882 -23.6896 0.000698394 0.000394166 0.000832019 0.000146332
317 2 -23.6894 -23.6874 0.00100066 0.000574965 0.00109578 0.000212633
318 2 -23.6905 -23.6896 0.000491212 0.000320244 0.000626524 7.25758e-05
319 2 -23.6908 -23.6904 0.000218832 1.95339e-07 0 7.93536e-08
320 2 -23.69 -23.6906 0.000260394 0.000294038 0.000598227 7.25694e-05
321 2 -23.6874 -23.6891 0.000850921 0.000382297 0.000818007 0.000145576
322 2 -23.6907 -23.6901 0.000299873 0.000447664 0.000874077 0.000142655
323 2 -23.6898 -23.6905 0.000362457 0.000292068 0.000593998 7.15482e-05
324 2 -23.6907 -23.6899 0.000416593 0.000459988 0.000886012 0.000142241
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
325 8 -66.9737 -66.9907 0.00213193 2.57552e-14 0 3.72738e-15
326 8 -72.9412 -72.9578 0.00207235 1.17053e-13 0 1.9967e-14
327 8 -94.1399 -94.1457 0.000733112 5.83386e-14 0 9.20963e-15
328 8 -94.5566 -94.5547 0.0002346 3.2961e-14 0 4.95511e-15
329 8 -79.4295 -79.4384 0.00111113 2.62976e-13 0 3.38147e-14
330 8 -69.6183 -69.6278 0.0011906 1.50286e-14 0 2.35095e-15
331 8 -82.6022 -82.6049 0.000336982 5.09666e-14 0 6.41309e-15
332 8 14.8911 14.8905 7.20614e-05 5.30188e-13 0 8.47442e-14
333 8 -94.3744 -94.3676 0.000852115 4.75971e-14 0 6.73104e-15
334 8 -89.2422 -89.2482 0.000753737 2.46176e-14 0 3.84893e-15
335 8 -87.2009 -87.212 0.00138482 4.37108e-14 0 7.12157e-15
336 8 -93.6777 -93.669 0.00109393 1.87016e-14 0 2.90859e-15
337 8 -7.9896 -7.98917 5.40887e-05 4.88787e-13 0 7.69019e-14
338 8 -84.9736 -84.9828 0.00115491 1.61352e-14 0 2.75324e-15
339 8 -92.5454 -92.5364 0.00112436 3.75518e-14 0 5.99358e-15
340 8 -26.7807 -26.7761 0.000572972 5.48822e-13 0 8.81075e-14
341 8 -77.5566 -77.5441 0.00155878 1.67507e-14 0 2.61803e-15
342 8 -80.1205 -80.1142 0.000787285 3.00907e-14 0 3.95165e-15
343 8 -42.1307 -42.143 0.00154758 3.81792e-13 0 5.51108e-14
344 8 -91.0449 -91.0407 0.000532653 4.88491e-14 0 6.46324e-15
345 8 -84.5152 -84.4992 0.00199328 1.1668e-13 0 1.68807e-14
346 8 -61.8405 -61.8252 0.00191086 1.25117e-14 0 2.02979e-15
347 8 -91.1461 -91.1569 0.00134796 4.6566e-14 0 7.00477e-15
348 8 -54.6712 -54.6587 0.00155761 3.56413e-13 0 4.88083e-14
349 8 -72.2809 -72.2773 0.000458607 1.35111e-14 0 2.15245e-15
350 8 -74.9353 -74.9233 0.00150064 1.89193e-14 0 3.05711e-15
351 8 -64.8039 -64.7981 0.000727398 1.62813e-13 0 2.66663e-14
352 8 -93.0386 -93.0483 0.00121563 4.93712e-14 0 8.12917e-15
353 8 -64.3733 -64.387 0.0017135 1.9305e-14 0 3.35073e-15
354 8 -88.36 -88.3529 0.000892537 6.08711e-14 0 9.66699e-15
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
355 48 -555.936 -555.899 0.000770525 5.95824 6.08462 0.0339732
356 48 -555.922 -555.922 1.59552e-06 6.21523 6.29707 0.0388177
357 48 -555.811 -555.8 0.000218305 6.0183 6.0211 0.0366862
358 48 -556.223 -556.196 0.000563808 4.9928 5.12796 0.0345179
359 48 -555.53 -555.489 0.000854149 6.98684 7.05022 0.0459846
360 48 -556.038 -556.028 0.000214158 5.59151 5.61188 0.0341647
361 48 -555.987 -555.968 0.000396367 5.86523 5.97922 0.0296485
362 48 -556.03 -556.047 0.000349396 5.55093 5.54445 0.0276161
363 48 -555.734 -555.748 0.000288359 6.51266 6.47893 0.0336599

20
examples/PACKAGES/pod/Ta/original/test_errors.txt Normal file
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**************** Begin of Error Analysis for the Test Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Volume_BCC.xyz 21 42 0.002164 0.003014 0.000000 0.000000
Liquid.xyz 3 300 0.002274 0.002366 0.203606 0.256544
Surface.xyz 7 236 0.002919 0.003872 0.036455 0.076706
Volume_FCC.xyz 31 124 0.001133 0.001443 0.000000 0.000000
Displaced_A15.xyz 9 576 0.000325 0.000403 0.050776 0.063340
Displaced_BCC.xyz 9 486 0.000999 0.001488 0.089351 0.114671
GSF_112.xyz 22 660 0.002328 0.002835 0.038299 0.064676
GSF_110.xyz 22 528 0.000864 0.001067 0.022565 0.041874
Elastic_FCC.xyz 100 400 0.000250 0.000314 0.000192 0.000259
Elastic_BCC.xyz 100 200 0.000400 0.000478 0.000117 0.000162
Volume_A15.xyz 30 240 0.001087 0.001229 0.000000 0.000000
Displaced_FCC.xyz 9 432 0.000406 0.000483 0.035008 0.045637
----------------------------------------------------------------------------------------
All files 363 4224 0.000802 0.001369 0.046111 0.090271
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Test Data Set ****************

387
examples/PACKAGES/pod/Ta/original/training_analysis.txt Normal file
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# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.439 -754.22 0.0122095 7.73592 8.39867 0.114715
2 64 -752.989 -753.865 0.0136855 8.8492 9.13443 0.128709
3 64 -753.321 -754.022 0.010957 8.32245 9.01726 0.115436
4 64 -753.596 -754.28 0.0106885 7.70863 8.38173 0.105775
5 64 -753.053 -753.777 0.0113229 8.90215 9.47831 0.119032
6 64 -753.349 -754.049 0.0109278 7.81023 8.46532 0.112742
7 64 -753.649 -754.318 0.0104456 7.44481 8.12769 0.102268
8 64 -753.328 -753.969 0.0100254 8.5292 9.42546 0.106373
9 64 -753.395 -754.142 0.0116691 8.16992 8.82135 0.113958
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.726 -631.02 0.0130734 15.4314 16.6259 0.264444
11 54 -632.272 -631.72 0.0102257 14.5202 15.5867 0.223429
12 54 -631.943 -631.386 0.0103175 15.2147 15.9238 0.225966
13 54 -633.072 -632.576 0.00917975 13.3872 14.5598 0.204686
14 54 -630.893 -630.45 0.00820896 16.5521 16.9634 0.236341
15 54 -632.072 -631.669 0.00745646 15.2435 16.0576 0.227755
16 54 -632.803 -632.431 0.0068772 14.2115 14.6981 0.202514
17 54 -631.68 -630.96 0.0133359 14.7123 15.9907 0.22815
18 54 -625.038 -623.378 0.0307459 23.4021 24.6764 0.349868
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.97 -555.899 0.00146754 6.07672 6.08462 0.0709723
20 48 -555.951 -555.922 0.00060197 6.27681 6.29707 0.0930401
21 48 -555.835 -555.8 0.000728928 6.14937 6.0211 0.0815684
22 48 -556.265 -556.196 0.00142672 5.06197 5.12796 0.0867168
23 48 -555.628 -555.489 0.00289842 6.84269 7.05022 0.0814086
24 48 -556.11 -556.028 0.00170203 5.65759 5.61188 0.0797213
25 48 -556.059 -555.968 0.00187949 5.87652 5.97922 0.0748134
26 48 -556.009 -556.047 0.000799028 5.74974 5.54445 0.0823073
27 48 -555.826 -555.748 0.00162321 6.36072 6.47893 0.0953189
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.6836 -23.6894 0.00290829 0.000647669 0.000622275 7.4732e-06
29 2 -23.6828 -23.6899 0.00352837 0.000643276 0.000616605 7.12712e-06
30 2 -23.683 -23.69 0.00352169 0.000910193 0.000881043 1.13716e-05
31 2 -23.6811 -23.691 0.00492911 1.04257e-06 0 4.15951e-07
32 2 -23.6792 -23.6905 0.00565197 0.000625158 0.000598227 7.34326e-06
33 2 -23.6779 -23.6904 0.00625271 0.000620955 0.000592572 7.86752e-06
34 2 -23.6842 -23.6892 0.00251577 0.000651053 0.000627936 6.90284e-06
35 2 -23.6817 -23.6905 0.00438389 0.000900768 0.000864014 1.28301e-05
36 2 -23.683 -23.6899 0.00343679 0.00064228 0.000615215 8.36679e-06
37 2 -23.6807 -23.6906 0.00495296 0.000630886 0.000603873 7.2337e-06
38 2 -23.6834 -23.6902 0.00340654 0.00111638 0.0010737 1.74289e-05
39 2 -23.6837 -23.6893 0.00278746 0.000920185 0.000890013 1.08137e-05
40 2 -23.6835 -23.6898 0.00315383 0.00111847 0.00108025 1.56126e-05
41 2 -23.6823 -23.6897 0.00370986 0.000905681 0.000868003 1.29423e-05
42 2 -23.6826 -23.6901 0.00372937 0.00143431 0.00137382 2.36431e-05
43 2 -23.6847 -23.6881 0.0016984 0.0006578 0.000633613 7.71052e-06
44 2 -23.6841 -23.6892 0.00258584 0.000921009 0.00088801 1.14374e-05
45 2 -23.6839 -23.6895 0.00282798 0.000916749 0.000886001 1.07058e-05
46 2 -23.6853 -23.6863 0.000507334 0.000665887 0.000640678 8.36857e-06
47 2 -23.6763 -23.6901 0.00689191 0.000872308 0.000841016 1.07701e-05
48 2 -23.6784 -23.6908 0.00622014 0.000879969 0.000850007 1.05636e-05
49 2 -23.6798 -23.6903 0.00521555 0.00109022 0.00104432 1.87465e-05
50 2 -23.6821 -23.6906 0.00424071 0.00110409 0.00105083 2.17424e-05
51 2 -23.6805 -23.6907 0.00507496 0.000630184 0.000603891 7.62983e-06
52 2 -23.6819 -23.6906 0.00433866 0.000900902 0.000859006 1.44077e-05
53 2 -23.6819 -23.6907 0.00437966 0.000899986 0.000859011 1.47065e-05
54 2 -23.681 -23.6902 0.00460961 0.000898601 0.000873005 9.19553e-06
55 2 -23.6843 -23.6889 0.00233032 0.000921865 0.000880031 1.57509e-05
56 2 -23.6784 -23.6901 0.00584675 0.000622928 0.000593997 8.16501e-06
57 2 -23.685 -23.6874 0.00124242 0.000933448 0.000903059 1.24597e-05
58 2 -23.6837 -23.6898 0.00307546 0.000914689 0.000874001 1.37907e-05
59 2 -23.6815 -23.6904 0.00445252 8.67677e-07 0 3.24068e-07
60 2 -23.6812 -23.6904 0.00459251 0.000633569 0.00060675 9.15165e-06
61 2 -23.6723 -23.6889 0.00828389 0.000855203 0.000825005 1.0603e-05
62 2 -23.6792 -23.6905 0.00568034 0.00153243 0.00147578 2.02997e-05
63 2 -23.6779 -23.6906 0.00633224 0.000621806 0.00059966 7.05937e-06
64 2 -23.6832 -23.6895 0.00315261 0.000646013 0.000619438 7.30654e-06
65 2 -23.6834 -23.6899 0.00321784 0.000912839 0.000886012 1.00633e-05
66 2 -23.6838 -23.6893 0.00274605 0.00145014 0.00139648 1.63458e-05
67 2 -23.677 -23.6905 0.0067151 0.000617709 0.000593983 6.84626e-06
68 2 -23.6755 -23.6898 0.00712244 0.000868432 0.000834059 1.37086e-05
69 2 -23.6759 -23.69 0.00707365 0.000613594 0.000589769 7.83779e-06
70 2 -23.6778 -23.6906 0.0064061 0.00061975 0.000593978 7.16826e-06
71 2 -23.6827 -23.6902 0.003747 0.00111055 0.00108432 1.07152e-05
72 2 -23.6787 -23.6906 0.00594562 0.000624019 0.000602468 6.3872e-06
73 2 -23.6823 -23.6898 0.00371332 0.000908145 0.000879069 1.17661e-05
74 2 -23.6768 -23.6903 0.0067588 7.17691e-07 0 2.12574e-07
75 2 -23.6817 -23.6906 0.00446662 0.000636611 0.000613775 6.3415e-06
76 2 -23.68 -23.6906 0.00530642 9.68298e-07 0 3.95249e-07
77 2 -23.6801 -23.6906 0.00524882 0.000890932 0.000859033 1.20984e-05
78 2 -23.6849 -23.6879 0.00150085 0.000932679 0.000901011 1.15917e-05
79 2 -23.6795 -23.6907 0.00557976 0.000887685 0.000847006 1.37318e-05
80 2 -23.6832 -23.69 0.00340429 0.000644185 0.000619447 7.19614e-06
81 2 -23.6832 -23.6896 0.00318766 0.000911539 0.000874073 1.49479e-05
82 2 -23.6818 -23.6907 0.00442282 0.000636408 0.000612376 7.22486e-06
83 2 -23.682 -23.6902 0.00409457 0.000902768 0.000875005 9.38421e-06
84 2 -23.6849 -23.6879 0.00152006 0.00114051 0.00111207 1.16093e-05
85 2 -23.6827 -23.6901 0.00370098 0.000907154 0.000868018 1.45442e-05
86 2 -23.6802 -23.6908 0.0053217 0.000629496 0.000608113 5.6732e-06
87 2 -23.6796 -23.6906 0.00549958 0.0012574 0.00121767 1.19625e-05
88 2 -23.6787 -23.6907 0.00597072 0.000624181 0.000602477 6.89507e-06
89 2 -23.6789 -23.6903 0.00569258 0.00108306 0.0010435 1.61553e-05
90 2 -23.6796 -23.6907 0.00552899 0.000626388 0.000601074 7.90354e-06
91 2 -23.682 -23.6901 0.0040269 0.000902757 0.000873023 1.12348e-05
92 2 -23.6848 -23.6884 0.00181148 0.000656595 0.00063218 7.52468e-06
93 2 -23.6843 -23.6887 0.00220067 0.00113188 0.00109247 1.6089e-05
94 2 -23.6802 -23.6905 0.00517109 0.000890921 0.000861015 1.00673e-05
95 2 -23.6829 -23.6897 0.00340116 0.000645566 0.000625129 7.04646e-06
96 2 -23.679 -23.6906 0.0058041 7.44074e-07 0 2.35167e-07
97 2 -23.6841 -23.6888 0.00232642 0.000651022 0.000625114 8.03069e-06
98 2 -23.6737 -23.6893 0.00780716 0.00086037 0.00082906 1.27551e-05
99 2 -23.6849 -23.6874 0.00123996 0.00114425 0.00112024 9.80422e-06
100 2 -23.6818 -23.6907 0.00444944 0.000635755 0.00061094 6.03908e-06
101 2 -23.6745 -23.6894 0.00744232 0.000610971 0.000588355 7.47934e-06
102 2 -23.6832 -23.69 0.00340124 0.000911485 0.000881006 1.06004e-05
103 2 -23.6759 -23.69 0.00707322 0.000869158 0.00084502 9.41357e-06
104 2 -23.6786 -23.6908 0.00608572 0.000623547 0.000599642 6.7976e-06
105 2 -23.683 -23.6898 0.00341534 0.000912109 0.000880022 1.10172e-05
106 2 -23.6788 -23.6906 0.00589079 0.00088351 0.000856001 9.57557e-06
107 2 -23.6788 -23.6906 0.00592975 0.000882109 0.000839002 1.48415e-05
108 2 -23.6844 -23.6888 0.0022013 0.000923728 0.000891019 1.20946e-05
109 2 -23.6834 -23.69 0.00329346 0.00064552 0.000619429 6.98902e-06
110 2 -23.6848 -23.6877 0.00145814 0.0011418 0.00108759 2.21365e-05
111 2 -23.6798 -23.691 0.00561077 0.000887459 0.000854004 1.13086e-05
112 2 -23.6844 -23.689 0.00230383 6.71417e-07 0 2.64476e-07
113 2 -23.6821 -23.69 0.00392327 7.37581e-07 0 2.8771e-07
114 2 -23.6794 -23.6906 0.00561829 0.000885835 0.000858001 9.72268e-06
115 2 -23.681 -23.6906 0.00479241 0.000894199 0.000868007 9.37087e-06
116 2 -23.6775 -23.6902 0.00638807 0.000618438 0.000592589 8.31242e-06
117 2 -23.6781 -23.6905 0.00617724 0.000878805 0.000850029 1.13529e-05
118 2 -23.6828 -23.6905 0.00383614 0.000906456 0.00087401 1.17952e-05
119 2 -23.6745 -23.6896 0.00758127 0.000863582 0.000832019 1.18736e-05
120 2 -23.685 -23.6874 0.00119683 0.00114401 0.00109578 1.9705e-05
121 2 -23.683 -23.6896 0.00326039 0.000646417 0.000626524 6.30173e-06
122 2 -23.6814 -23.6904 0.00451787 4.2679e-07 0 1.73027e-07
123 2 -23.6784 -23.6906 0.0060559 0.000622502 0.000598227 6.5824e-06
124 2 -23.6729 -23.6891 0.00808345 0.000857538 0.000818007 1.3916e-05
125 2 -23.6813 -23.6901 0.00444532 0.000899546 0.000874077 1.08511e-05
126 2 -23.6778 -23.6905 0.00634322 0.00062058 0.000593998 8.12941e-06
127 2 -23.6832 -23.6899 0.00333189 0.000912889 0.000886012 9.97773e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.4494 -46.4379 0.00287084 0.000705951 0.00126595 0.000157535
129 4 -46.4531 -46.4385 0.00366032 0.000716899 0.00149255 0.000204226
130 4 -46.4468 -46.4364 0.00261069 0.000486098 0.000810592 0.000110919
131 4 -46.4536 -46.4416 0.0030007 0.00085941 0.00128368 0.000124125
132 4 -46.424 -46.417 0.00176567 0.000745166 0.00118615 0.000121278
133 4 -46.4508 -46.4405 0.00256501 0.00072468 0.00121244 0.000112941
134 4 -46.4501 -46.438 0.00303256 0.00111241 0.00235823 0.000317854
135 4 -46.4624 -46.4459 0.00413955 0.00107381 0.00203395 0.000271415
136 4 -46.4474 -46.4357 0.0029129 0.000836667 0.00169085 0.000271427
137 4 -46.4523 -46.4382 0.00353405 0.000701164 0.00116005 0.000110301
138 4 -46.4364 -46.4263 0.0025263 0.000482989 0.000529702 1.49693e-05
139 4 -46.4546 -46.4433 0.00283388 0.00085505 0.00181842 0.000240504
140 4 -46.4513 -46.439 0.00308046 0.000977644 0.00141697 0.000115099
141 4 -46.4422 -46.4324 0.00243901 0.000891656 0.00101047 5.90435e-05
142 4 -46.4184 -46.4127 0.00143158 0.00109939 0.00180196 0.000191331
143 4 -46.4559 -46.4432 0.0031731 0.000693172 0.00169159 0.000210757
144 4 -46.4414 -46.4315 0.00246174 0.0011446 0.00168054 0.000134527
145 4 -46.4445 -46.4356 0.00223233 0.000708147 0.000959304 5.89754e-05
146 4 -46.4513 -46.4377 0.00339343 0.000722934 0.00121771 0.000142474
147 4 -46.4375 -46.4284 0.00226234 0.000867865 0.00206008 0.00030872
148 4 -46.4429 -46.4323 0.00266186 0.000528531 0.00062742 5.64679e-05
149 4 -46.4548 -46.4423 0.00312102 0.00086134 0.00242444 0.000411885
150 4 -46.4491 -46.4366 0.00313358 0.000482994 0.000532124 3.9069e-05
151 4 -46.4409 -46.4308 0.00251801 0.000751639 0.00139999 0.000167998
152 4 -46.4433 -46.4331 0.00254725 0.000484974 0.000727277 6.33193e-05
153 4 -46.4451 -46.4343 0.00269838 0.000711985 0.00128445 0.000158731
154 4 -46.4396 -46.4306 0.0022662 0.00072579 0.00131575 0.000143059
155 4 -46.462 -46.4457 0.00408741 0.000831992 0.00180789 0.000272999
156 4 -46.4473 -46.4359 0.00286142 0.000708937 0.0018693 0.000265594
157 4 -46.4528 -46.4421 0.00266387 0.000506991 0.000602093 3.2052e-05
158 4 -46.4468 -46.4344 0.00310014 0.000834702 0.00109298 9.51725e-05
159 4 -46.4503 -46.4363 0.00349884 0.000991387 0.00183915 0.000249123
160 4 -46.4324 -46.4239 0.00211976 0.000772807 0.00146346 0.000199177
161 4 -46.437 -46.4281 0.00221231 0.000538707 0.00085845 9.33592e-05
162 4 -46.4355 -46.4269 0.00214394 0.00100536 0.00184572 0.000245237
163 4 -46.4319 -46.4211 0.00267703 0.000912689 0.00130915 9.42214e-05
164 4 -46.441 -46.4322 0.00219873 0.000693068 0.000725311 2.44655e-05
165 4 -46.4409 -46.4294 0.00287967 0.000716045 0.00106833 9.39892e-05
166 4 -46.4597 -46.4451 0.00363758 0.000829527 0.00177604 0.000242418
167 4 -46.4458 -46.4359 0.00248008 0.00100314 0.00237607 0.000390323
168 4 -46.4515 -46.4397 0.00297048 0.000475495 0.0011194 0.000115836
169 4 -46.4361 -46.4283 0.00194458 0.00103268 0.001277 7.06283e-05
170 4 -46.4323 -46.4246 0.00193699 0.000546619 0.000803296 5.90456e-05
171 4 -46.4188 -46.413 0.00142897 0.000898111 0.00124832 7.40205e-05
172 4 -46.4459 -46.437 0.00223308 0.000846326 0.00133194 0.000169295
173 4 -46.4573 -46.4436 0.00343555 0.000700585 0.00117705 0.000122994
174 4 -46.4531 -46.4397 0.00335221 6.6812e-07 0 1.77382e-07
175 4 -46.4492 -46.4355 0.00341445 0.000865793 0.000933839 5.6362e-05
176 4 -46.4451 -46.4348 0.00258872 0.000884958 0.00117329 7.00785e-05
177 4 -46.4479 -46.4349 0.00323055 0.0010025 0.00134949 8.89772e-05
178 4 -46.4367 -46.4265 0.00254541 0.000909211 0.00124894 9.23694e-05
179 4 -46.4493 -46.437 0.00306619 0.000679125 0.000938419 7.46256e-05
180 4 -46.4388 -46.4289 0.00246523 0.000898942 0.00128635 0.000109198
181 4 -46.4541 -46.4425 0.00289786 0.000503627 0.000948555 0.000141982
182 4 -46.4405 -46.4287 0.0029535 0.00075357 0.00142432 0.000169203
183 4 -46.4443 -46.4334 0.00272515 0.000890889 0.00127638 0.000103744
184 4 -46.4526 -46.4388 0.00344295 0.000685467 0.000818694 3.69328e-05
185 4 -46.4548 -46.442 0.00319339 0.000700171 0.00188774 0.000267318
186 4 -46.4495 -46.439 0.00260561 0.000678147 0.000821568 5.23158e-05
187 4 -46.4485 -46.437 0.00289113 0.000857523 0.00148232 0.000180914
188 4 -46.4375 -46.4272 0.00257456 0.000876527 0.00129389 0.00010154
189 4 -46.4513 -46.438 0.00331398 0.000990059 0.00162729 0.000175308
190 4 -46.4281 -46.4201 0.00199567 0.0011577 0.00239524 0.000365991
191 4 -46.4606 -46.4452 0.003837 0.000686904 0.00121933 0.000128084
192 4 -46.459 -46.446 0.00324545 0.000681906 0.00130533 0.000140551
193 4 -46.4472 -46.4345 0.00318391 0.000703325 0.000832334 6.71469e-05
194 4 -46.4565 -46.4446 0.00297437 0.000496973 0.000974421 8.59593e-05
195 4 -46.454 -46.4418 0.00305923 0.000861251 0.00133923 0.000139981
196 4 -46.4493 -46.4364 0.00322821 0.00100348 0.00178674 0.000204119
197 4 -46.4599 -46.4464 0.00336147 0.000488594 0.000658878 6.59825e-05
198 4 -46.4657 -46.4498 0.00397435 0.000939512 0.00213506 0.000314715
199 4 -46.4346 -46.4272 0.00185737 0.000768199 0.00105079 7.24003e-05
200 4 -46.4362 -46.4279 0.00207578 0.000764248 0.00148767 0.000183404
201 4 -46.4557 -46.44 0.00392565 0.000500079 0.000757203 5.81859e-05
202 4 -46.4484 -46.4372 0.00278471 0.000707295 0.00150559 0.000180044
203 4 -46.4316 -46.4226 0.00224688 0.000734471 0.00160171 0.000261614
204 4 -46.4573 -46.4435 0.00344399 0.000977177 0.0015903 0.000170205
205 4 -46.4514 -46.4399 0.00287166 0.000865804 0.00153049 0.000153645
206 4 -46.4496 -46.4377 0.00297366 0.00111944 0.00244025 0.000407601
207 4 -46.4584 -46.4456 0.00320624 0.000675364 0.00113392 0.000120243
208 4 -46.4513 -46.4391 0.00304051 0.000989414 0.00183073 0.000246335
209 4 -46.4582 -46.4431 0.00379353 0.00047494 0.000576687 2.88114e-05
210 4 -46.4536 -46.4397 0.00347025 0.000695452 0.00120417 0.000116131
211 4 -46.4482 -46.4364 0.00294552 0.000732136 0.00146166 0.000228756
212 4 -46.4366 -46.4266 0.00251663 0.000729658 0.00135962 0.00012567
213 4 -46.4448 -46.434 0.00270084 0.000867663 0.00139113 0.00015483
214 4 -46.4473 -46.4363 0.00275621 0.00111245 0.00250335 0.000321808
215 4 -46.4441 -46.4345 0.00239777 0.000865618 0.00104164 5.02562e-05
216 4 -46.4509 -46.4388 0.00303986 0.000845359 0.00109829 8.7229e-05
217 4 -46.4511 -46.4403 0.00270648 0.000488249 0.000606989 5.8413e-05
218 4 -46.4346 -46.4229 0.00292812 0.00049667 0.000736524 7.5806e-05
219 4 -46.426 -46.4181 0.00199013 0.00104897 0.00202841 0.000248186
220 4 -46.4534 -46.4405 0.00322754 0.000699583 0.00115819 0.000137852
221 4 -46.4158 -46.4098 0.00148273 0.000752798 0.00175957 0.000239292
222 4 -46.4549 -46.4403 0.00364921 0.000500557 0.000953404 0.00010693
223 4 -46.45 -46.4377 0.00306091 0.00068175 0.00092618 7.40659e-05
224 4 -46.4253 -46.4165 0.00219725 0.000557412 0.000757366 5.99908e-05
225 4 -46.4538 -46.4403 0.0033853 0.000695278 0.000772539 1.89679e-05
226 4 -46.4528 -46.4384 0.00359444 0.000507407 0.000561202 1.70485e-05
227 4 -46.4537 -46.4389 0.00369968 0.000692791 0.00165088 0.000216084
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.739 -279.069 0.0137214 2.28461 1.75635 0.0475103
229 24 -279.901 -279.784 0.00488263 0.948114 0.905767 0.0240914
230 24 -279.993 -279.902 0.0038074 0.279398 0.00156595 0.0112782
231 24 -279.633 -279.584 0.0020128 1.57338 1.03557 0.0551458
232 24 -279.901 -279.784 0.00488328 0.948103 0.90564 0.0241204
233 24 -279.181 -279.302 0.00505653 2.38912 1.77197 0.0627811
234 24 -279.589 -279.556 0.00139286 1.95106 1.40563 0.0537292
235 24 -279.01 -279.247 0.00986874 1.5761 0.481396 0.0818632
236 24 -279.181 -279.302 0.00505632 2.38912 1.77195 0.0627816
237 24 -279.01 -279.247 0.00986239 1.57529 0.480948 0.0819255
238 24 -279.993 -279.896 0.00404063 0.280727 0.0106055 0.0112609
239 24 -279.633 -279.584 0.00202367 1.57228 1.03584 0.0551122
240 24 -278.861 -279.124 0.0109865 2.38527 1.80955 0.0623882
241 24 -279.292 -279.379 0.00364417 1.77897 0.898269 0.0765434
242 24 -279.292 -279.379 0.00364671 1.77893 0.898081 0.0765504
243 24 -278.861 -279.124 0.0109866 2.38527 1.80952 0.062384
244 24 -279.993 -279.902 0.0038074 0.279398 0.00157037 0.0112776
245 24 -279.906 -279.793 0.00472808 0.836355 0.839261 0.0242452
246 24 -279.993 -279.896 0.00404063 0.280727 0.0106024 0.0112613
247 24 -278.897 -279.206 0.0128969 1.38913 0.00532652 0.0664659
248 24 -279.589 -279.556 0.00139304 1.95106 1.40563 0.0537283
249 24 -279.906 -279.793 0.00472853 0.836369 0.839263 0.0242475
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.145 -345.176 0.0010271 2.71732 1.0574 0.139204
251 30 -346.822 -346.362 0.0153502 1.63224 1.22028 0.101063
252 30 -346.307 -345.796 0.0170526 2.43625 2.11286 0.117159
253 30 -344.886 -345.165 0.00928628 3.31478 1.76583 0.157597
254 30 -346.968 -346.594 0.0124697 1.32823 0.0114887 0.0867336
255 30 -346.795 -346.396 0.0132845 1.74371 0.995468 0.0978571
256 30 -345.096 -345.319 0.00743517 3.75513 1.77204 0.18049
257 30 -345.649 -345.595 0.00180031 3.42996 1.51601 0.166927
258 30 -346.286 -345.986 0.010002 2.70767 1.40625 0.135567
259 30 -345.707 -345.384 0.0107792 2.46424 0.963574 0.133779
260 30 -346.967 -346.583 0.0128226 1.329 0.0126741 0.0867365
261 30 -345.332 -345.452 0.00400189 4.51604 2.78772 0.151962
262 30 -346.968 -346.594 0.0124699 1.32821 0.0114883 0.0867329
263 30 -345.595 -345.282 0.0104251 2.92412 1.87314 0.130021
264 30 -346.158 -345.929 0.00765616 3.4277 2.10087 0.132999
265 30 -344.685 -345.112 0.0142137 4.88044 3.35807 0.15178
266 30 -346.815 -346.367 0.0149273 1.70099 1.3358 0.101386
267 30 -346.967 -346.583 0.0128209 1.32898 0.0125474 0.0867375
268 30 -344.53 -344.914 0.0127893 4.31011 3.44183 0.129385
269 30 -346.348 -345.837 0.0170505 2.1781 1.60877 0.11779
270 30 -344.915 -344.984 0.0023165 3.51987 2.54263 0.122055
271 30 -346.785 -346.394 0.0130511 1.94198 1.21168 0.0989956
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.74 -1105.6 0.00857343 31.1594 31.3985 0.582325
273 100 -1099 -1099.67 0.00676668 34.3263 32.0317 0.635215
274 100 -1123.75 -1121.32 0.0243484 23.6989 20.8108 0.483998
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.993 -279.912 0.00338219 0.280727 0.00275309 0.0116292
276 48 -551.094 -555.359 0.0888542 6.53105 0.00302063 0.194621
277 40 -458.209 -459.216 0.0251705 5.604 5.04614 0.109692
278 40 -459.857 -461.144 0.0321787 2.68785 0.00558274 0.0816426
279 24 -279.896 -279.635 0.0108802 1.23634 1.2888 0.00864225
280 30 -346.968 -346.593 0.0125029 1.32822 0.0084462 0.0866775
281 30 -345.888 -345.745 0.00477303 3.99163 3.12496 0.0860854
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.4673 -66.9907 0.065428 6.80115e-15 0 1.22067e-15
283 8 -72.6769 -72.9578 0.035115 1.60426e-14 0 2.82558e-15
284 8 -94.2069 -94.1457 0.00764329 7.36297e-15 0 1.24946e-15
285 8 -94.4396 -94.5547 0.0143853 8.90085e-15 0 1.33634e-15
286 8 -79.3984 -79.4384 0.00499102 1.22881e-14 0 1.89164e-15
287 8 -69.3888 -69.6278 0.0298751 5.12227e-15 0 8.03791e-16
288 8 -83.0545 -82.6049 0.0561951 5.71162e-15 0 8.81384e-16
289 8 14.3691 14.8905 0.0651675 5.80351e-14 0 9.85384e-15
290 8 -94.1337 -94.3676 0.0292366 2.49065e-14 0 3.32602e-15
291 8 -89.386 -89.2482 0.0172277 6.52806e-15 0 1.091e-15
292 8 -87.4961 -87.212 0.035517 7.90352e-15 0 1.334e-15
293 8 -93.4213 -93.669 0.0309556 2.8402e-15 0 4.74189e-16
294 8 -8.0522 -7.98917 0.0078795 9.16335e-14 0 1.52804e-14
295 8 -85.3769 -84.9828 0.0492626 2.43261e-15 0 3.82362e-16
296 8 -92.3732 -92.5364 0.0204009 2.21579e-14 0 3.18886e-15
297 8 -26.5715 -26.7761 0.025579 6.00309e-14 0 9.60937e-15
298 8 -77.9086 -77.5441 0.0455643 3.70549e-15 0 5.97142e-16
299 8 -80.5556 -80.1142 0.0551722 5.73376e-15 0 9.98622e-16
300 8 -41.8348 -42.143 0.0385292 3.20097e-14 0 4.73857e-15
301 8 -91.0206 -91.0407 0.00250306 8.47509e-15 0 1.42334e-15
302 8 -84.7686 -84.4992 0.033672 2.90186e-14 0 5.54396e-15
303 8 -60.7123 -61.8252 0.139108 1.25636e-14 0 2.27068e-15
304 8 -91.5812 -91.1569 0.0530403 4.29274e-15 0 7.36752e-16
305 8 -54.2863 -54.6587 0.046552 9.42406e-14 0 1.65712e-14
306 8 -72.2925 -72.2773 0.00190686 2.31607e-15 0 3.28134e-16
307 8 -75.1436 -74.9233 0.0275364 2.91456e-15 0 5.09575e-16
308 8 -64.4177 -64.7981 0.0475455 1.12021e-14 0 1.79631e-15
309 8 -93.3005 -93.0483 0.0315191 9.59342e-15 0 1.49514e-15
310 8 -63.5634 -64.387 0.102956 4.42956e-15 0 7.38161e-16
311 8 -88.8121 -88.3529 0.0574075 8.94043e-15 0 1.52789e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.3892 -16.7636 0.187205 7.21245e-16 0 2.61365e-16
313 2 16.1962 16.3141 0.0589493 4.77022e-14 0 1.65487e-14
314 2 -21.2423 -21.2091 0.0166167 1.40887e-15 0 4.89193e-16
315 2 -15.8056 -15.7805 0.0125395 1.6618e-14 0 6.47554e-15
316 2 -19.0554 -19.0022 0.0266053 5.28494e-15 0 1.63309e-15
317 2 -22.6742 -22.6206 0.0267951 2.41074e-15 0 9.34438e-16
318 2 4.04247 4.09689 0.0272057 1.87884e-14 0 5.76506e-15
319 2 56.2104 56.2628 0.0261867 6.69837e-14 0 2.45841e-14
320 2 -22.5581 -22.5851 0.0135044 3.60204e-15 0 1.45948e-15
321 2 -21.76 -21.7955 0.0177623 1.69627e-15 0 6.15249e-16
322 2 33.3076 33.1101 0.0987747 5.21202e-14 0 1.64492e-14
323 2 -20.8216 -20.886 0.0322145 1.16342e-15 0 3.19189e-16
324 2 -23.5524 -23.6013 0.024475 2.20946e-15 0 6.80563e-16
325 2 -23.1715 -23.2073 0.0179194 9.95189e-16 0 3.6815e-16
326 2 -19.7818 -19.8981 0.0581661 2.67319e-15 0 1.02696e-15
327 2 -23.4503 -23.4055 0.0224048 9.38941e-16 0 2.77267e-16
328 2 -4.65302 -4.78132 0.0641497 2.67125e-14 0 7.50094e-15
329 2 -18.6754 -18.8649 0.0947886 4.93394e-16 0 1.66533e-16
330 2 -17.5344 -17.8131 0.139334 6.15805e-16 0 2.28983e-16
331 2 -11.0484 -11.1972 0.0744104 4.53587e-15 0 1.41871e-15
332 2 -23.6849 -23.6967 0.00589767 1.74378e-15 0 6.62953e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.1335 -19.076 0.0143713 9.95221e-15 0 2.3413e-15
334 4 -35.2607 -34.8736 0.0967718 1.29631e-15 0 3.05763e-16
335 4 -43.9337 -43.95 0.00408462 1.73828e-15 0 3.73833e-16
336 4 -41.0369 -40.9919 0.011249 1.72123e-15 0 3.94433e-16
337 4 -43.4224 -43.4539 0.00787529 1.97957e-14 0 5.67221e-15
338 4 -42.6738 -42.6861 0.0030673 1.60481e-15 0 4.1908e-16
339 4 -33.5885 -33.2247 0.0909713 1.09395e-15 0 2.65124e-16
340 4 -27.0116 -26.8627 0.0372319 7.06984e-15 0 1.82673e-15
341 4 -25.5901 -25.5199 0.0175521 3.42537e-16 0 9.54098e-17
342 4 3.44188 3.46307 0.0052973 1.16285e-14 0 2.70976e-15
343 4 -31.9072 -31.5959 0.0778171 1.02769e-15 0 2.631e-16
344 4 -45.0603 -45.1005 0.0100509 2.42434e-15 0 5.28287e-16
345 4 -46.0395 -46.0523 0.00318514 1.33098e-15 0 3.0242e-16
346 4 -30.243 -30.0012 0.0604449 7.30564e-16 0 1.45717e-16
347 4 -22.9581 -22.8504 0.026921 4.1909e-16 0 1.13408e-16
348 4 -9.12981 -9.16469 0.00872114 1.47823e-14 0 2.76428e-15
349 4 -24.2176 -24.1503 0.0168197 7.7165e-16 0 1.98048e-16
350 4 -46.4476 -46.4268 0.00519436 2.51211e-15 0 6.32596e-16
351 4 -28.6207 -28.4511 0.0423913 6.98526e-15 0 1.94809e-15
352 4 40.3151 40.3416 0.00660594 1.74766e-14 0 3.76111e-15
353 4 19.512 19.6179 0.0264767 3.63112e-14 0 8.49088e-15
354 4 -27.0632 -26.9544 0.0271971 4.49575e-16 0 1.02782e-16
355 4 -46.3682 -46.3237 0.0111189 4.76554e-15 0 1.33111e-15
356 4 -45.8728 -45.8289 0.0109636 1.06337e-14 0 3.03866e-15
357 4 -38.4714 -38.1603 0.0777721 8.22085e-16 0 1.74195e-16
358 4 -33.0676 -32.9197 0.0369766 1.19924e-14 0 3.0375e-15
359 4 -41.3451 -41.2727 0.0181136 1.512e-15 0 3.37311e-16
360 4 -39.9583 -39.7533 0.0512411 2.55818e-15 0 6.1032e-16
361 4 -37.662 -37.5474 0.0286335 2.8716e-15 0 7.25837e-16
362 4 -36.8971 -36.526 0.0927827 2.11965e-15 0 4.87168e-16
363 4 -45.0333 -45.0161 0.00431236 1.72645e-15 0 3.55907e-16

392
examples/PACKAGES/pod/Ta/original/training_errors.txt Normal file
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@ -0,0 +1,392 @@
**************** 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 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
788831679882 0.22596574566215233
13 54 -633.0715327009289 -632.575826 0.009179753720904618 13.38722265501089 14.55977161807516 0.20468605527789657
14 54 -630.8934957013136 -630.450212 0.00820895743173314 16.55208944443588 16.963407263806737 0.23634113002474197
15 54 -632.0720278042794 -631.669379 0.007456459338506512 15.243544796485848 16.057573148572235 0.22775531956339234
16 54 -632.8026455263257 -632.431277 0.006877194931957075 14.211466435280192 14.698107183802986 0.20251384106548556
17 54 -631.6802089987114 -630.960068 0.013335944420580963 14.712341572501606 15.9907314848333 0.22814956015777796
18 54 -625.0384776380735 -623.378198 0.030745919223582625 23.402147660411995 24.67640432462571 0.3498682719546935
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048116876 -555.899463 0.0014675377434916943 6.076723570111619 6.084617062577644 0.07097225784702979
20 48 -555.951372548151 -555.922478 0.0006019697531461551 6.2768081019916835 6.297071211051453 0.09304008044815221
21 48 -555.8352575499124 -555.800269 0.0007289281231758574 6.149373520912313 6.021098635803518 0.08156835371452154
22 48 -556.264633536616 -556.196151 0.001426719512833093 5.061971931845687 5.127955094071613 0.08671676499791757
23 48 -555.6280533698074 -555.488929 0.002898424370987603 6.842691133180262 7.050223458554702 0.08140862181092728
24 48 -556.1096232742261 -556.027926 0.001702026546378003 5.657586147563364 5.611881174158804 0.07972132849870538
25 48 -556.0586145386251 -555.968399 0.0018794903880229679 5.876517215034847 5.9792171885302 0.07481336723660771
26 48 -556.0087786403584 -556.047132 0.0007990283258673495 5.749737368137966 5.544452585448 0.08230729255875535
27 48 -555.8257619385125 -555.747848 0.001623207052344829 6.360724142487831 6.478925680043952 0.09531890330655125
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425870703 -23.689367 0.0029082870646490733 0.0006476690575858367 0.0006222748588847215 7.473202465972632e-06
29 2 -23.682831250985068 -23.689888 0.0035283745074661255 0.0006432761410594883 0.0006166052221640683 7.127119889921843e-06
30 2 -23.68295261410514 -23.689996 0.0035216929474302106 0.0009101925662864486 0.0008810425642385276 1.1371569512601517e-05
31 2 -23.68109878556856 -23.690957 0.004929107215719597 1.0425659384788981e-06 0 4.159514899757776e-07
32 2 -23.67921705717492 -23.690521 0.0056519714125400355 0.0006251577874012628 0.0005982273815197694 7.343256150490267e-06
33 2 -23.677874583472594 -23.69038 0.00625270826370361 0.00062095497898275 0.0005925723584508478 7.867519675216074e-06
34 2 -23.6841704589039 -23.689202 0.0025157705480509662 0.00065105331276946 0.000627936302502093 6.902838703482664e-06
35 2 -23.681714227252602 -23.690482 0.004383886373698687 0.0009007678977100699 0.0008640138887772579 1.283008438887509e-05
36 2 -23.683028429510685 -23.689902 0.0034367852446575142 0.0006422803112311378 0.0006152154094299004 8.366792464983462e-06
37 2 -23.6806570887259 -23.690563 0.004952955637049783 0.0006308861563057257 0.0006038725030997851 7.233699575636146e-06
38 2 -23.683393925997237 -23.690207 0.0034065370013820484 0.0011163849179818635 0.001073697350280795 1.7428867349106362e-05
39 2 -23.68371008257683 -23.689285 0.0027874587115856997 0.0009201854843382352 0.0008900134830439369 1.0813703906487712e-05
40 2 -23.68346034114315 -23.689768 0.0031538294284256807 0.00111846897685263 0.0010802490453594485 1.5612628959590345e-05
41 2 -23.682260284259943 -23.68968 0.003709857870028088 0.0009056805302655977 0.0008680034562143172 1.2942257805658773e-05
42 2 -23.682615253379613 -23.690074 0.0037293733101932958 0.0014343132297784118 0.001373818765339883 2.3643102859328914e-05
43 2 -23.684711203375635 -23.688108 0.0016983983121825474 0.0006578004786186436 0.0006336134468270066 7.710524799830309e-06
44 2 -23.684069319484173 -23.689241 0.0025858402579128636 0.0009210090529700734 0.0008880101350772974 1.1437392338765193e-05
45 2 -23.68386403429901 -23.68952 0.0028279828504960136 0.0009167488408088467 0.0008860011286674525 1.0705797027921928e-05
46 2 -23.68526333146192 -23.686278 0.0005073342690415927 0.0006658872988671218 0.0006406777661195993 8.36856627586386e-06
47 2 -23.67631317236487 -23.690097 0.006891913817565154 0.0008723081514172377 0.0008410160521654744 1.0770082666077829e-05
48 2 -23.678370717714195 -23.690811 0.006220141142902591 0.0008799687102674024 0.0008500070587942196 1.0563635552242853e-05
49 2 -23.679834898508396 -23.690266 0.0052155507458024886 0.0010902204292618067 0.0010443227470470994 1.874653473968389e-05
50 2 -23.682115571308692 -23.690597 0.004240714345653984 0.0011040891210648818 0.0010508330029076933 2.1742363147792253e-05
51 2 -23.680523087870444 -23.690673 0.005074956064778036 0.000630183981831036 0.0006038907185907066 7.629834708275195e-06
52 2 -23.681873678512023 -23.690551 0.004338660743988143 0.0009009015542908148 0.0008590064027700842 1.440773738710985e-05
53 2 -23.681933670485666 -23.690693 0.004379664757166779 0.0008999859731830617 0.00085901105930017 1.470646925159562e-05
54 2 -23.68099077081811 -23.69021 0.004609614590945554 0.0008986014357025996 0.0008730051546239576 9.195531333739143e-06
55 2 -23.684282362276768 -23.688943 0.002330318861615055 0.0009218653993932457 0.0008800306812833288 1.5750860585301795e-05
56 2 -23.678442500654533 -23.690136 0.005846749672732798 0.0006229280871451299 0.0005939966329870902 8.165007223830977e-06
57 2 -23.68495916614089 -23.687444 0.00124241692955529 0.0009334481690595128 0.0009030592450110901 1.2459660908648988e-05
58 2 -23.683650087876266 -23.689801 0.003075456061866433 0.0009146886841941287 0.0008740011441640107 1.3790679320395695e-05
59 2 -23.681502954642788 -23.690408 0.004452522678606741 8.676768014521845e-07 0 3.240680357180156e-07
60 2 -23.681176989614855 -23.690362 0.0045925051925728155 0.0006335685039811492 0.0006067503605272931 9.151646931630158e-06
61 2 -23.67231321945796 -23.688881 0.008283890271020056 0.0008552029601172265 0.000825005454527423 1.0602957255903e-05
62 2 -23.679154318342988 -23.690515 0.005680340828506658 0.0015324336829488016 0.0014757797938717012 2.029966024473066e-05
63 2 -23.67788652756 -23.690551 0.006332236220000453 0.0006218059521336938 0.000599659903612039 7.059368949811316e-06
64 2 -23.683181776619797 -23.689487 0.0031526116901012813 0.0006460132811192668 0.0006194384553771262 7.306537483627272e-06
65 2 -23.68342432503348 -23.68986 0.0032178374832589896 0.0009128387002204377 0.0008860124152629014 1.0063319594441135e-05
66 2 -23.683795899227192 -23.689288 0.0027460503864045194 0.001450141550151461 0.0013964791441335596 1.634580045254507e-05
67 2 -23.677026792972494 -23.690457 0.006715103513752041 0.0006177094649735981 0.000593983164744591 6.846257283011383e-06
68 2 -23.67554712068562 -23.689792 0.0071224396571896165 0.0008684321314316724 0.0008340587509282545 1.3708587723423753e-05
69 2 -23.67585869416982 -23.690006 0.007073652915090989 0.0006135944904528891 0.0005897694464788762 7.837786523368688e-06
70 2 -23.677758808419068 -23.690571 0.006406095790465471 0.0006197498785829644 0.0005939781140749213 7.168261918309821e-06
71 2 -23.68271900066446 -23.690213 0.0037469996677703676 0.0011105542694374456 0.0010843154522554772 1.0715206022060116e-05
72 2 -23.678725752604983 -23.690617 0.005945623697508395 0.0006240186382537616 0.000602468256425183 6.3872007005133655e-06
73 2 -23.6823343523577 -23.689761 0.003713323821150638 0.0009081453888991003 0.0008790688255193674 1.1766127655735999e-05
74 2 -23.67675240141474 -23.69027 0.006758799292631679 7.176913987210446e-07 0 2.12574413801115e-07
75 2 -23.681665763520925 -23.690599 0.004466618239536757 0.0006366113360880023 0.0006137752031485143 6.341503415279683e-06
76 2 -23.679997159043964 -23.69061 0.00530642047801777 9.682976222354027e-07 0 3.95248977406801e-07
77 2 -23.680105354448067 -23.690603 0.005248822775966389 0.0008909316166768805 0.0008590331774733733 1.2098381545860206e-05
78 2 -23.684906304132674 -23.687908 0.0015008479336628966 0.0009326791299148342 0.0009010105437784844 1.1591748108591178e-05
79 2 -23.679528470489043 -23.690688 0.005579764755479388 0.0008876851808883372 0.0008470064934816027 1.3731786171094297e-05
80 2 -23.683179410729394 -23.689988 0.0034042946353025627 0.0006441846338723107 0.0006194465271514563 7.1961422008900235e-06
81 2 -23.68323767887322 -23.689613 0.003187660563391148 0.000911539260045089 0.0008740732234773012 1.4947897101581507e-05
82 2 -23.681832361670452 -23.690678 0.004422819164773273 0.0006364078255269651 0.000612375701673409 7.224857414234128e-06
83 2 -23.681980869138968 -23.69017 0.004094565430515118 0.0009027683579925812 0.0008750051428420292 9.384207567534968e-06
84 2 -23.684851886193808 -23.687892 0.0015200569030966449 0.001140506675322703 0.0011120701416727273 1.1609332540479138e-05
85 2 -23.68273004790722 -23.690132 0.0037009760463888597 0.0009071538248319576 0.0008680184329840007 1.454415433632293e-05
86 2 -23.680199604697524 -23.690843 0.005321697651238466 0.0006294962233690336 0.0006081134762525825 5.6732001408584885e-06
87 2 -23.67959883199845 -23.690598 0.005499584000775215 0.0012573990108438284 0.0012176748334428202 1.1962458029603594e-05
88 2 -23.67871455068198 -23.690656 0.0059707246590097185 0.000624180565421611 0.0006024765555604633 6.895065883230813e-06
89 2 -23.678868845590383 -23.690254 0.005692577204808202 0.001083056053004203 0.0010434960469498675 1.6155317554558272e-05
90 2 -23.679636012535088 -23.690694 0.0055289937324563 0.0006263875524892906 0.0006010740387007244 7.903535139955976e-06
91 2 -23.682043199587856 -23.690097 0.004026900206072881 0.0009027574326652939 0.0008730234819293235 1.1234807382605379e-05
92 2 -23.684779030712473 -23.688402 0.0018114846437633503 0.0006565952380415012 0.0006321803540129985 7.524678079399519e-06
93 2 -23.684267663779217 -23.688669 0.002200668110392101 0.0011318841016925748 0.0010924742559895863 1.6088963976760597e-05
94 2 -23.68019582704925 -23.690538 0.0051710864753751196 0.0008909214322676667 0.0008610145178799253 1.0067268099519578e-05
95 2 -23.682919676419335 -23.689722 0.003401161790332452 0.0006455663952525445 0.0006251287867311823 7.046462288096554e-06
96 2 -23.678972792308603 -23.690581 0.005804103845699515 7.440743949848712e-07 0 2.3516678477281927e-07
97 2 -23.684102154533484 -23.688755 0.0023264227332582266 0.0006510215379128504 0.0006251143895320279 8.03069468430952e-06
98 2 -23.673697689478917 -23.689312 0.007807155260541876 0.0008603704952255709 0.0008290597083443387 1.2755092260019483e-05
99 2 -23.684908080566455 -23.687388 0.0012399597167718213 0.001144248915827952 0.0011202374748239769 9.804222494252997e-06
100 2 -23.681765120905837 -23.690664 0.004449439547082434 0.0006357549958297862 0.000610940258945177 6.0390806895476916e-06
101 2 -23.674525358394398 -23.68941 0.007442320802800495 0.0006109707408386922 0.0005883553348105209 7.4793425619925645e-06
102 2 -23.68323252764731 -23.690035 0.003401236176346245 0.0009114851137682985 0.0008810062428836699 1.0600378450022546e-05
103 2 -23.67586856734798 -23.690015 0.007073216326009657 0.0008691580453892405 0.0008450195264016091 9.413573330406284e-06
104 2 -23.67858055963432 -23.690752 0.006085720182840149 0.0006235473982281697 0.0005996415596004001 6.797600674189736e-06
105 2 -23.682994318153696 -23.689825 0.003415340923151433 0.0009121092546003816 0.0008800215906442294 1.1017203872041537e-05
106 2 -23.678780424169062 -23.690562 0.00589078791546882 0.0008835102767577758 0.0008560011682235019 9.57557314164176e-06
107 2 -23.678762498787666 -23.690622 0.0059297506061675165 0.0008821088545152495 0.000839001787840765 1.4841538877603512e-05
108 2 -23.68436139625193 -23.688764 0.002201301874034556 0.0009237282454738882 0.0008910185183260783 1.2094602463975397e-05
109 2 -23.68342408850919 -23.690011 0.0032934557454034064 0.0006455203491293563 0.000619428769109088 6.98902383656154e-06
110 2 -23.68477972122986 -23.687696 0.0014581393850701119 0.001141797415607769 0.0010875899962761704 2.2136531478538103e-05
111 2 -23.679797456246757 -23.691019 0.005610771876622067 0.0008874593613114669 0.0008540035128733372 1.130857861507519e-05
112 2 -23.684417341353218 -23.689025 0.0023038293233916818 6.714174522777155e-07 0 2.6447613110969155e-07
113 2 -23.68210545627243 -23.689952 0.0039232718637851605 7.375812099541191e-07 0 2.8771010336109637e-07
114 2 -23.67937342121791 -23.69061 0.005618289391044584 0.0008858347636687362 0.0008580011655003739 9.722681900599332e-06
115 2 -23.681010184532678 -23.690595 0.004792407733660298 0.0008941992385611828 0.0008680069124148724 9.370871049110094e-06
116 2 -23.677454858911663 -23.690231 0.006388070544169011 0.0006184384204762087 0.0005925892337867774 8.312416577807007e-06
117 2 -23.678114521142646 -23.690469 0.006177239428676984 0.0008788046632862156 0.0008500294112558695 1.1352891900369373e-05
118 2 -23.68280972297988 -23.690482 0.0038361385100600387 0.0009064558979905426 0.0008740102974221756 1.1795188162850338e-05
119 2 -23.674450464454463 -23.689613 0.007581267772769351 0.0008635816745412191 0.0008320192305469868 1.1873610383155762e-05
120 2 -23.68503233996479 -23.687426 0.0011968300176050661 0.0011440058779962155 0.0010957773496472721 1.9704964805022566e-05
121 2 -23.683041229869207 -23.689562 0.00326038506539561 0.0006464166251567606 0.0006265237425668717 6.3017250652439395e-06
122 2 -23.681364260854394 -23.6904 0.004517869572802979 4.267895513727975e-07 0 1.7302665676657893e-07
123 2 -23.67844920545775 -23.690561 0.006055897271124877 0.0006225017984815662 0.0005982273815197696 6.582395315889613e-06
124 2 -23.672940099838645 -23.689107 0.008083450080677679 0.0008575379633320329 0.0008180073349304395 1.3916025476087489e-05
125 2 -23.681254362918267 -23.690145 0.004445318540867049 0.0008995456402009179 0.0008740766556772925 1.0851089314314152e-05
126 2 -23.677795566957354 -23.690482 0.006343216521322859 0.0006205800328841651 0.0005939983164959308 8.129410193475647e-06
127 2 -23.68320022578256 -23.689864 0.003331887108720011 0.0009128887439114475 0.0008860124152629013 9.977733327279019e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.4494193788131 -46.437936 0.0028708447032741446 0.0007059505053885127 0.0012659494460680492 0.00015753512147204617
129 4 -46.45314527738154 -46.438504 0.003660319345383911 0.0007168985568574839 0.0014925494966666934 0.00020422649268544686
130 4 -46.44682076252645 -46.436378 0.0026106906316130107 0.0004860981313754768 0.0008105923759819111 0.00011091932991902225
131 4 -46.45355378649127 -46.441551 0.003000696622818211 0.0008594099341804174 0.0012836751925623551 0.0001241247294446549
132 4 -46.424019682711425 -46.416957 0.0017656706778570452 0.0007451662112582353 0.0011861458594962088 0.00012127805750688894
133 4 -46.450755053203025 -46.440495 0.0025650133007566467 0.0007246800313445777 0.001212440514004708 0.00011294088474548434
134 4 -46.45010223124108 -46.437972 0.00303255781027012 0.0011124126116025341 0.0023582264522305743 0.00031785391986518114
135 4 -46.462418209003204 -46.44586 0.004139552250800094 0.00107381181854312 0.0020339498518891753 0.0002714150951559122
136 4 -46.44739559031944 -46.435744 0.0029128975798595746 0.0008366669207105538 0.0016908494906407252 0.00027142702445569667
137 4 -46.45234519520889 -46.438209 0.0035340488022228556 0.0007011638058533651 0.0011600499989224602 0.0001103010453870197
138 4 -46.436395199027544 -46.42629 0.002526299756885564 0.00048298895433741644 0.0005297018029042378 1.4969276487071993e-05
139 4 -46.45463652235059 -46.443301 0.0028338805876479967 0.0008550496508364957 0.0018184215682838787 0.0002405038890252092
140 4 -46.45132385757796 -46.439002 0.0030804643944897236 0.0009776437598961207 0.00141697353539154 0.00011509877924322904
141 4 -46.44219404560772 -46.432438 0.002439011401930813 0.0008916562148978502 0.0010104691979471716 5.904352013269665e-05
142 4 -46.4183803194313 -46.412654 0.0014315798578241612 0.0010993862549655623 0.0018019597664764885 0.00019133119065125543
143 4 -46.45592339931157 -46.443231 0.0031730998278938216 0.0006931717397730525 0.0016915909671075926 0.00021075721352888598
144 4 -46.441359969925095 -46.431513 0.002461742481273177 0.00114459713264637 0.001680544852123858 0.00013452706891779116
145 4 -46.44453730606432 -46.435608 0.002232326516079297 0.0007081471783940945 0.0009593039143045338 5.8975383845962045e-05
146 4 -46.45126272022748 -46.437689 0.003393430056870983 0.0007229338512642604 0.00121770850370686 0.0001424744538495539
147 4 -46.43749637350602 -46.428447 0.002262343376505882 0.0008678647525589741 0.002060081551783812 0.00030871963549381626
148 4 -46.442902438739466 -46.432255 0.002661859684867096 0.0005285309397325994 0.0006274201144368897 5.646789680781436e-05
149 4 -46.45479908188501 -46.442315 0.003121020471251512 0.0008613398121278193 0.002424436841825334 0.00041188527374778515
150 4 -46.44914733835431 -46.436613 0.00313358458857671 0.000482993555881875 0.0005321240456885968 3.906904245967944e-05
151 4 -46.440897049885194 -46.430825 0.0025180124712989027 0.0007516389807000638 0.0013999871427981042 0.00016799849374581183
152 4 -46.443309012311516 -46.43312 0.0025472530778785085 0.0004849740517447262 0.0007272771136231361 6.331929275807528e-05
153 4 -46.44514050639737 -46.434347 0.002698376599342467 0.0007119851114241111 0.0012844516339668068 0.0001587305588420725
154 4 -46.43963781193797 -46.430573 0.002266202984491983 0.0007257899000965007 0.0013157461761297276 0.00014305890589901756
155 4 -46.462014638087226 -46.445665 0.004087409521806862 0.0008319923087517058 0.0018078915896701322 0.000272999488782917
156 4 -46.44734366301344 -46.435898 0.002861415753359964 0.0007089367207240735 0.0018693009388538807 0.0002655935695503647
157 4 -46.45276248978376 -46.442107 0.0026638724459395746 0.000506991072003315 0.0006020930160697763 3.205203973929671e-05
158 4 -46.44683257339245 -46.434432 0.003100143348111928 0.0008347024745286742 0.001092982159049268 9.517247890803658e-05
159 4 -46.450303350239956 -46.436308 0.003498837559989809 0.0009913871230596526 0.0018391508910364043 0.0002491233029867843
160 4 -46.432417043924566 -46.423938 0.0021197609811416385 0.0007728067879279252 0.001463463016273387 0.00019917724638387333
161 4 -46.43696424692201 -46.428115 0.0022123117305028472 0.0005387066238168105 0.0008584497655658133 9.335923444533246e-05
162 4 -46.43547574965158 -46.4269 0.0021439374128942035 0.001005360444622485 0.001845719913746395 0.00024523739481728627
163 4 -46.43185011806625 -46.421142 0.002677029516561902 0.0009126886543235373 0.0013091501059847952 9.422145060923667e-05
164 4 -46.44102793102004 -46.432233 0.0021987327550103686 0.0006930676516335928 0.0007253109677924358 2.4465462764760086e-05
165 4 -46.44092669808345 -46.429408 0.002879674520862352 0.0007160453779849819 0.0010683276650915673 9.398920748279189e-05
166 4 -46.45969531386431 -46.445145 0.0036375784660780397 0.0008295265298076252 0.0017760382878755743 0.0002424181750624136
167 4 -46.445788311939225 -46.435868 0.002480077984806428 0.0010031418765791152 0.0023760747042128115 0.0003903232554153447
168 4 -46.45154490021198 -46.439663 0.0029704750529937485 0.00047549471570277745 0.0011194034125372317 0.0001158361231627768
169 4 -46.43606532705289 -46.428287 0.0019445817632224305 0.0010326775362114189 0.001277000391542618 7.062829839360063e-05
170 4 -46.43233195762355 -46.424584 0.0019369894058876014 0.0005466185588485369 0.0008032957114288611 5.904556380297831e-05
171 4 -46.4187608749462 -46.413045 0.0014289687365511838 0.0008981113349975742 0.001248322073825501 7.402047947245774e-05
172 4 -46.44592630325946 -46.436994 0.0022330758148658703 0.0008463264374747823 0.0013319391878010044 0.00016929450662649177
173 4 -46.45734620666799 -46.443604 0.003435551666997938 0.0007005851389698105 0.0011770463032523403 0.00012299374806532218
174 4 -46.45312682742 -46.439718 0.0033522068550002615 6.681200576912849e-07 0 1.7738213762037944e-07
175 4 -46.44918479609686 -46.435527 0.0034144490242145054 0.0008657925337686011 0.0009338393866184911 5.6362022085169895e-05
176 4 -46.44514187591331 -46.434787 0.0025887189783269093 0.0008849577243452919 0.0011732919500277842 7.007852285505368e-05
177 4 -46.44785120133596 -46.434929 0.003230550333990223 0.0010024999471007264 0.0013494917561808224 8.897716620206936e-05
178 4 -46.43668063348772 -46.426499 0.002545408371929625 0.0009092113572235251 0.0012489379488189155 9.236935400793265e-05
179 4 -46.449289744179055 -46.437025 0.003066186044764052 0.0006791254310132499 0.0009384188830154686 7.462556056490385e-05
180 4 -46.43879791453739 -46.428937 0.002465228634347838 0.0008989419023967361 0.0012863529842154521 0.00010919795376461236
181 4 -46.4541074597024 -46.442516 0.002897864925600402 0.0005036271214606971 0.0009485546900416443 0.00014198169600031693
182 4 -46.44054999974695 -46.428736 0.002953499936737103 0.0007535696919027345 0.001424321592899581 0.00016920328604711428
183 4 -46.44425960580981 -46.433359 0.0027251514524522236 0.000890888624518208 0.001276381604380132 0.00010374432252169482
184 4 -46.452570815181296 -46.438799 0.0034429537953233336 0.0006854672598190963 0.0008186940820599596 3.693276673476346e-05
185 4 -46.45476656618655 -46.441993 0.0031933915466382246 0.0007001708774687542 0.001887735150914979 0.00026731836087704077
186 4 -46.44945544704279 -46.439033 0.0026056117606962914 0.0006781466108155285 0.0008215680130092699 5.2315758217560944e-05
187 4 -46.44853153742886 -46.436967 0.0028911343572151083 0.000857523291431515 0.0014823235139469384 0.00018091399628548252
188 4 -46.437543250817626 -46.427245 0.002574562704406702 0.0008765266263936254 0.0012938856209109056 0.0001015395310561403
189 4 -46.4513019291748 -46.438046 0.003313982293699169 0.0009900586660399955 0.0016272885423304622 0.00017530798760837725
190 4 -46.428065668002255 -46.420083 0.001995667000564083 0.0011576950526960607 0.002395244872659161 0.00036599064778619395
191 4 -46.46059498699997 -46.445247 0.003836996749992494 0.0006869039079371462 0.0012193309640946546 0.00012808375915987646
192 4 -46.459025785082844 -46.446044 0.0032454462707107723 0.0006819062162682462 0.0013053290772828128 0.00014055077468225544
193 4 -46.44720762651804 -46.434472 0.0031839066295109575 0.0007033250234237764 0.0008323340675474 6.714689739610465e-05
194 4 -46.456477475607684 -46.44458 0.0029743689019205988 0.0004969728936764169 0.0009744208536356352 8.595927269261054e-05
195 4 -46.454012915792724 -46.441776 0.0030592289481816692 0.000861251196171709 0.0013392318693937952 0.00013998143990808423
196 4 -46.44930185276629 -46.436389 0.0032282131915728485 0.0010034770531814393 0.0017867411676009484 0.00020411915917768766
197 4 -46.45986189568444 -46.446416 0.003361473921110303 0.0004885941546146946 0.0006588778338963909 6.598253887735128e-05
198 4 -46.46570340087106 -46.449806 0.0039743502177636 0.0009395124029986077 0.002135055034419488 0.00031471475209647295
199 4 -46.434618465197204 -46.427189 0.001857366299301333 0.0007681988436244273 0.0010507882755341346 7.240029965928758e-05
200 4 -46.43616012451807 -46.427857 0.00207578112951623 0.0007642483539249639 0.001487666629322578 0.00018340351539371082
201 4 -46.45574260518092 -46.44004 0.003925651295229926 0.0005000785383838594 0.0007572027469575109 5.818590307834483e-05
202 4 -46.44835282558489 -46.437214 0.002784706396223413 0.0007072954084173627 0.001505586264549461 0.00018004417848373598
203 4 -46.431615521070675 -46.422628 0.002246880267668061 0.000734470593225596 0.0016017134575197897 0.00026161415159480563
204 4 -46.45731094742132 -46.443535 0.0034439868553306496 0.0009771773341120623 0.0015903043733826552 0.00017020458863422575
205 4 -46.45140865807523 -46.439922 0.002871664518806938 0.0008658041766198737 0.0015304933845005665 0.00015364490278067892
206 4 -46.4495696277827 -46.437675 0.002973656945675529 0.0011194422930759845 0.002440246094147064 0.0004076005138881002
207 4 -46.45838297667097 -46.445558 0.0032062441677425113 0.0006753640329953827 0.0011339241597214515 0.00012024341239688402
208 4 -46.451268042206166 -46.439106 0.003040510551540976 0.0009894135731637749 0.0018307310015400948 0.0002463350424762967
209 4 -46.458247108033156 -46.443073 0.003793527008289388 0.00047494028944509916 0.0005766870901971016 2.881139753003769e-05
210 4 -46.45358101685325 -46.4397 0.0034702542133118186 0.0006954516141758478 0.0012041744059728225 0.00011613051091386677
211 4 -46.44815606073328 -46.436374 0.002945515183320424 0.000732135998582564 0.0014616565944160756 0.00022875618887241325
212 4 -46.43662351942342 -46.426557 0.0025166298558545463 0.0007296579816436056 0.0013596242127882248 0.00012567024738045077
213 4 -46.44481234120473 -46.434009 0.0027008353011819253 0.0008676630841455161 0.0013911311943882213 0.00015482957258679055
214 4 -46.44728684783555 -46.436262 0.0027562119588875333 0.0011124531911192712 0.002503347159304918 0.00032180781185719585
215 4 -46.44409607247344 -46.434505 0.002397768118360233 0.0008656176918177205 0.0010416371729157902 5.025623158452186e-05
216 4 -46.45092745531913 -46.438768 0.0030398638297821634 0.0008453593669669527 0.0010982850267576263 8.722900942441078e-05
217 4 -46.4510799350262 -46.440254 0.0027064837565493605 0.0004882485883163384 0.000606989291503565 5.8412978926648926e-05
218 4 -46.43457247570087 -46.42286 0.002928118925217049 0.0004966701662368938 0.0007365242697969973 7.580604763934329e-05
219 4 -46.42603852401578 -46.418078 0.0019901310039447395 0.0010489724669147577 0.002028412186908765 0.000248186077028935
220 4 -46.453423171473894 -46.440513 0.0032275428684727103 0.0006995827497127518 0.0011581899671470135 0.0001378524614404435
221 4 -46.41575493739934 -46.409824 0.0014827343498353684 0.000752797792070022 0.0017595738120351758 0.00023929190512284482
222 4 -46.454925837929146 -46.440329 0.0036492094822868637 0.00050055733508098 0.0009534044262536227 0.000106929914048885
223 4 -46.449973634111906 -46.43773 0.003060908527976025 0.000681750315041212 0.0009261803280139349 7.406594294898882e-05
224 4 -46.42531398592961 -46.416525 0.002197246482403159 0.0005574123917209626 0.0007573664898845208 5.999084300899277e-05
225 4 -46.45383418827726 -46.440293 0.003385297069316451 0.0006952778510316848 0.0007725386721711737 1.8967912709369918e-05
226 4 -46.45276775286477 -46.43839 0.0035944382161936517 0.0005074067213900374 0.0005612022808221648 1.7048502293258974e-05
227 4 -46.45371472601314 -46.438916 0.003699681503285035 0.0006927906641232888 0.0016508785539826967 0.0002160841256966046
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.7394482616743 -279.068761 0.013721364096904646 2.284609710555808 1.7563531607236627 0.047510252442921425
229 24 -279.9014792158813 -279.784296 0.004882633995054657 0.9481136447750602 0.9057668890923312 0.02409144944325554
230 24 -279.993034583293 -279.901657 0.003807399303876006 0.2793975871438563 0.0015659463592345684 0.011278222093139828
231 24 -279.63254522436506 -279.584238 0.002012801015209694 1.5733816478943023 1.0355722476061242 0.05514579580848525
232 24 -279.90148166280727 -279.784283 0.00488327761696894 0.948103275050899 0.905639618850677 0.02412042535899835
233 24 -279.18080124796 -279.302158 0.005056531335000614 2.3891188365099274 1.77196513720784 0.06278114782882395
234 24 -279.5890685910895 -279.55564 0.0013928579620620478 1.9510647875370826 1.4056265063522388 0.053729155453827004
235 24 -279.0100891215508 -279.246939 0.00986874493538418 1.5761033566334721 0.48139641510505654 0.08186316527377022
236 24 -279.180805221238 -279.302157 0.0050563241150835365 2.3891166637361008 1.7719533466996242 0.06278160953690283
237 24 -279.0102375502624 -279.246935 0.009862393739067462 1.575285673042011 0.4809484797522494 0.08192552366105386
238 24 -279.99300016519544 -279.896025 0.004040631883142964 0.28072677726082407 0.010605498385271668 0.011260870004857093
239 24 -279.6328051482167 -279.584237 0.0020236728423626005 1.5722786882001918 1.035836120943849 0.05511223668158568
240 24 -278.86075007692045 -279.124427 0.01098653846164884 2.385274728687999 1.8095458871694858 0.062388171113765684
241 24 -279.2919059163123 -279.379366 0.003644170153653666 1.7789672518507949 0.898269270570913 0.07654340654719537
242 24 -279.2918490638804 -279.37937 0.003646705671648931 1.7789303287067189 0.8980813549985325 0.07655044277327995
243 24 -278.86074782727337 -279.124427 0.010986632196943921 2.38527427952109 1.8095233743624317 0.062384034554790614
244 24 -279.99303458333 -279.901657 0.0038073993054155153 0.2793975852967655 0.001570374477632644 0.011277603340850949
245 24 -279.9061139311012 -279.79264 0.004728080462548689 0.8363547179478843 0.8392614851641887 0.02424521218351517
246 24 -279.9930001651586 -279.896025 0.004040631881608192 0.2807267791199948 0.010602432928342438 0.011261323614893327
247 24 -278.89696993531214 -279.206496 0.0128969193619947 1.3891331822813942 0.005326518562813801 0.06646589327355039
248 24 -279.58907302840834 -279.55564 0.0013930428503480623 1.9510569014540284 1.4056318995939159 0.05372827886621647
249 24 -279.9061247356804 -279.79264 0.0047285306533500675 0.8363685623247727 0.8392625707893806 0.024247523822789045
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219565301 -345.175835 0.0010271014489963667 2.717319493990882 1.0573953217004513 0.1392038600550192
251 30 -346.8222185525339 -346.361714 0.01535015175113017 1.632237349866004 1.2202849393785045 0.10106307996468826
252 30 -346.3071027513629 -345.795524 0.017052625045429672 2.4362466328599544 2.112860875265572 0.11715933992337375
253 30 -344.88601373009163 -345.164602 0.009286275663612287 3.3147787622909926 1.765832198707454 0.1575967745980349
254 30 -346.96761301188155 -346.593523 0.012469667062718296 1.3282251224988866 0.011488671289579136 0.08673365033373813
255 30 -346.79472149800506 -346.396186 0.013284516600168671 1.7437079259456916 0.9954683928312341 0.09785709760550851
256 30 -345.09635091546903 -345.319406 0.0074351694843661185 3.7551265082394925 1.7720408520962492 0.1804899154614165
257 30 -345.6488033821408 -345.594794 0.0018003127380268324 3.4299601677586256 1.516014156909493 0.1669272516546091
258 30 -346.28571889395755 -345.98566 0.010001963131918501 2.7076655858454823 1.4062522652198646 0.13556734799763911
259 30 -345.7073698383586 -345.383994 0.010779194611954306 2.464237772660071 0.9635743079908264 0.1337791260082878
260 30 -346.9672413434524 -346.582564 0.01282257811507937 1.3289966108309152 0.012674058702720292 0.0867365476156695
261 30 -345.33208216159267 -345.452139 0.004001894613577406 4.516038358900113 2.7877194059915715 0.15196212088369332
262 30 -346.9676198381404 -346.593523 0.012469894604680575 1.3282094341512907 0.011488340001932391 0.08673288219025758
263 30 -345.59470132257394 -345.281949 0.010425077419131411 2.924115029214917 1.8731426858085318 0.13002077716292804
264 30 -346.15834589502794 -345.928661 0.0076561631675986066 3.427695979267194 2.1008744724980595 0.13299941746393723
265 30 -344.6852467783101 -345.111657 0.014213674056329258 4.880436607549076 3.3580683192526024 0.15177997086700026
266 30 -346.8149416106609 -346.367123 0.014927287022031048 1.700993879233116 1.3357971308825305 0.10138601896537715
267 30 -346.96719130551736 -346.582565 0.012820876850579073 1.3289846838530812 0.012547437347920888 0.08673752928312937
268 30 -344.5298815912235 -344.91356 0.012789280292550605 4.310110685534462 3.4418344030629946 0.12938520157132424
269 30 -346.3482193288185 -345.836703 0.017050544293950528 2.1780960181369773 1.6087691475914125 0.11778998056458966
270 30 -344.9148119314802 -344.984307 0.0023165022839937897 3.5198661576490817 2.542628781803588 0.12205494217670106
271 30 -346.7854625321036 -346.393931 0.013051051070120442 1.9419773265013822 1.211680725041048 0.09899560117458708
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800700341 -1105.601723 0.008573429299658528 31.159377203556634 31.398538862958276 0.5823254407422979
273 100 -1098.9963438359516 -1099.673012 0.006766681640483512 34.32632750476776 32.03167217885341 0.6352150929489964
274 100 -1123.7499008692134 -1121.31506 0.02434840869213531 23.698932693333056 20.81076453205443 0.483998138224641
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.993000449123 -279.911828 0.0033821853801233224 0.2807270478230895 0.00275309353273731 0.011629153022277563
276 48 -551.0944516457124 -555.359452 0.08885417404765879 6.5310486197082165 0.003020630397781231 0.19462147913563244
277 40 -458.2093417512068 -459.216162 0.025170506219829747 5.604001967951492 5.046136400330455 0.10969248528976361
278 40 -459.85692745692154 -461.144076 0.032178713576961115 2.6878485875976597 0.005582740008275506 0.0816426040740479
279 24 -279.8962710121733 -279.635146 0.010880208840553962 1.2363350240939632 1.2887998367287297 0.008642248403230732
280 30 -346.967613413475 -346.592525 0.01250294711583327 1.3282243345900582 0.008446203407448815 0.08667751983925985
281 30 -345.88769685240777 -345.744506 0.004773028413592328 3.9916281923367825 3.1249613669778387 0.0860854193952852
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818415712 -66.990732 0.0654279769803594 6.395147029617008e-15 0 1.1162584167186591e-15
283 8 -72.67688678116389 -72.957807 0.03511502735451444 1.3292858312320392e-14 0 2.1175191230090227e-15
284 8 -94.20689135191991 -94.145745 0.007643293989987754 1.9425838551885386e-14 0 2.7501189482079352e-15
285 8 -94.43959930593736 -94.554682 0.014385336757829492 6.209889459516305e-15 0 1.0817451894959275e-15
286 8 -79.3984348137547 -79.438363 0.004991023280661366 3.93140407385685e-14 0 5.8988548999143004e-15
287 8 -69.38881649017746 -69.627817 0.029875063727816453 5.042061816464849e-15 0 7.130074886988839e-16
288 8 -83.05446755819712 -82.604907 0.05619506977464006 3.8544681238216185e-15 0 6.587612400021925e-16
289 8 14.369139621316535 14.89048 0.06516754733543317 4.291691152754003e-14 0 6.6622235795251355e-15
290 8 -94.13370638374218 -94.367599 0.029236577032227373 1.0666685453081526e-14 0 1.4411401734216469e-15
291 8 -89.38604869467304 -89.248227 0.017227711834129522 4.951740738944543e-15 0 8.092485015431805e-16
292 8 -87.49613314372105 -87.211997 0.03551701796513207 4.967847045921615e-15 0 7.978282386596666e-16
293 8 -93.42132541692018 -93.66897 0.0309555728849773 3.455657150759673e-15 0 5.965279793117148e-16
294 8 -8.052202007942551 -7.989166 0.007879500992818866 5.590067036576185e-14 0 8.820280570012487e-15
295 8 -85.37693466805224 -84.982834 0.04926258350653079 1.6279878435799788e-15 0 2.599194008171916e-16
296 8 -92.37316599359042 -92.536373 0.020400875801197316 2.3328626576266477e-14 0 3.879853614311794e-15
297 8 -26.571488017388404 -26.77612 0.025578997826449346 3.7346895763004415e-14 0 6.013004526186647e-15
298 8 -77.9086214369195 -77.544107 0.04556430461493832 3.9944765414941996e-15 0 5.976483775464262e-16
299 8 -80.55559421267004 -80.114217 0.05517215158375599 2.872828825559415e-15 0 4.3830679826347324e-16
300 8 -41.834807382053334 -42.143041 0.03852920224333278 2.571177815381363e-14 0 3.941072437845779e-15
301 8 -91.02064651831141 -91.040671 0.0025030602110742706 6.474880413077823e-15 0 9.659518555397521e-16
302 8 -84.76860696916282 -84.499231 0.03367199614535288 3.4028810736314427e-14 0 6.400876645847505e-15
303 8 -60.71230661401291 -61.825173 0.13910829824838622 1.0218358339011496e-14 0 1.7742607152001118e-15
304 8 -91.58119533982835 -91.156873 0.053040292478543805 3.1547177311577896e-15 0 4.510868313716462e-16
305 8 -54.28632785008408 -54.658744 0.04655201873949011 8.42097858103135e-14 0 1.4717337144689074e-14
306 8 -72.29250987593706 -72.277255 0.00190685949213254 2.9149817912433883e-15 0 4.579489276216689e-16
307 8 -75.14362522408311 -74.923334 0.027536403010389066 5.021109080699006e-15 0 6.719162263616832e-16
308 8 -64.41770167349043 -64.798066 0.04754554081369733 1.3712205083064341e-14 0 2.2693074271569933e-15
309 8 -93.30049447176405 -93.048342 0.03151905897050611 2.096503164081112e-14 0 2.9390641430196516e-15
310 8 -63.563373795734734 -64.38702 0.10295577553315916 2.791176280554207e-15 0 4.107228879918212e-16
311 8 -88.81213090036833 -88.352871 0.05740748754604219 1.7858599505522817e-14 0 2.4972067238134463e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524042081 -16.763625 0.18720487978959532 1.2861497693636605e-15 0 4.2327252813834093e-16
313 2 16.196246482924316 16.314145 0.05894925853784194 8.315932966690308e-14 0 3.0704605524789486e-14
314 2 -21.242304449528017 -21.209071 0.016616724764007884 1.2719588814282053e-15 0 4.741582647993063e-16
315 2 -15.805603049988408 -15.780524 0.012539524994203965 2.7349407733861038e-14 0 1.1058283918193487e-14
316 2 -19.055415660344956 -19.002205 0.026605330172477792 6.637440182893869e-15 0 2.476391594995461e-15
317 2 -22.674158243818425 -22.620568 0.026795121909213293 1.86912731485002e-15 0 5.967448757360216e-16
318 2 4.042473601705305 4.096885 0.027205699147347495 1.7255394082938844e-14 0 6.1999017031411086e-15
319 2 56.21038667946388 56.26276 0.026186660268059825 1.3542702944985845e-13 0 4.619732602104826e-14
320 2 -22.55810417029735 -22.585113 0.013504414851324142 6.713178136967714e-16 0 2.3592239273284576e-16
321 2 -21.75997641259859 -21.795501 0.01776229370070581 8.925046918636119e-16 0 2.868076146948321e-16
322 2 33.30762745178057 33.110078 0.09877472589028358 4.332303521244211e-14 0 1.5165530868147908e-14
323 2 -20.821568983893766 -20.885998 0.03221450805311754 9.899056296961976e-16 0 3.0531133177191805e-16
324 2 -23.55238606031137 -23.601336 0.024474969844314742 1.4123179630975543e-15 0 5.312997220993654e-16
325 2 -23.17147421674283 -23.207313 0.01791939162858469 8.397666491670063e-16 0 2.895102700848956e-16
326 2 -19.78175681589856 -19.898089 0.05816609205071899 2.949233987214113e-15 0 1.1726730697603216e-15
327 2 -23.450283635689402 -23.405474 0.022404817844700275 8.115095010897349e-16 0 2.7292982688701767e-16
328 2 -4.653024676548132 -4.781324 0.06414966172593406 1.2332126619039789e-14 0 4.339121654576654e-15
329 2 -18.675358793711965 -18.864936 0.09478860314401771 7.443722489455177e-16 0 2.0585385248258112e-16
330 2 -17.5344181089981 -17.813086 0.13933394550094924 1.1587745066348244e-15 0 3.006854025026466e-16
331 2 -11.04838014949566 -11.197201 0.07441042525216979 1.1818450157244903e-14 0 3.740063814205996e-15
332 2 -23.68490965594972 -23.696705 0.005897672025140466 1.6112548775064192e-15 0 5.700012221480458e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479219364954 -19.075994 0.014371304841238164 6.5977416989257405e-15 0 1.692761463769829e-15
334 4 -35.260706210216796 -34.873619 0.09677180255419948 4.050102425107333e-15 0 1.1386291215442768e-15
335 4 -43.933664531579645 -43.950003 0.00408461710508945 1.7737749006159094e-15 0 4.81385764583564e-16
336 4 -41.03690480992073 -40.991909 0.011248952480181984 3.891968196570223e-15 0 9.00176923742298e-16
337 4 -43.42242782539748 -43.453929 0.007875293650631221 2.0798700954299875e-14 0 5.991202102300069e-15
338 4 -42.67380781397137 -42.686077 0.003067296507156314 1.174077281265768e-15 0 2.856872724499304e-16
339 4 -33.588538117972305 -33.224653 0.09097127949307549 1.1086281018154914e-15 0 2.382353573674815e-16
340 4 -27.011636579377146 -26.862709 0.037231894844286906 4.237319011658505e-15 0 1.0193648719537925e-15
341 4 -25.590091468365276 -25.519883 0.017552117091319097 2.4568290315883654e-15 0 6.268134159862863e-16
342 4 3.4418818041242853 3.463071 0.00529729896892861 2.446558899038918e-14 0 5.669668113178021e-15
343 4 -31.9072182104996 -31.59595 0.07781705262490046 7.287098229882429e-16 0 1.3314002678121994e-16
344 4 -45.060262549183776 -45.100466 0.010050862704055419 2.974619438364093e-15 0 6.124051895806172e-16
345 4 -46.039517449620526 -46.052258 0.0031851375948690475 1.8892659860201963e-15 0 4.822531263215524e-16
346 4 -30.242968448769922 -30.001189 0.060444862192480464 4.287820977093919e-16 0 1.1160054362117458e-16
347 4 -22.95808405020999 -22.8504 0.02692101255249746 3.4078376670045526e-16 0 7.748431526029738e-17
348 4 -9.129806455282178 -9.164691 0.008721136179455247 1.2590897218930233e-14 0 2.5493026382013748e-15
349 4 -24.21762173787543 -24.150343 0.01681968446885751 2.3205128213145445e-16 0 6.071532165918825e-17
350 4 -46.44757243306875 -46.426795 0.0051943582671878374 1.802724102063048e-15 0 4.3021142204224816e-16
351 4 -28.620710201121987 -28.451145 0.04239130028049676 8.905846724638242e-15 0 2.566089701838692e-15
352 4 40.315142242134684 40.341566 0.006605939466329147 4.09947959216335e-14 0 8.592571714597007e-15
353 4 19.512005123432694 19.617912 0.0264767191418267 3.287971158246222e-14 0 7.577674698163667e-15
354 4 -27.06317231177566 -26.954384 0.02719707794391457 3.632827403540324e-16 0 9.425330886140652e-17
355 4 -46.36817163599621 -46.323696 0.011118908999053545 2.7250247592132546e-15 0 7.222232071650107e-16
356 4 -45.8728013250325 -45.828947 0.010963581258124577 7.344690546378391e-15 0 2.0891853062347345e-15
357 4 -38.47137851240221 -38.16029 0.0777721281005519 7.748390531212283e-16 0 1.4094628242311558e-16
358 4 -33.06764734249556 -32.919741 0.036976585623889946 7.522591700875234e-15 0 1.9485281443909486e-15
359 4 -41.34512954767795 -41.272675 0.01811363691948742 6.0144452122943986e-15 0 1.6826388553615086e-15
360 4 -39.95828656038314 -39.753322 0.05124114009578484 7.951056842376923e-16 0 1.8399487467111333e-16
361 4 -37.661968986073674 -37.547435 0.02863349651841851 6.9664486184558676e-15 0 1.585826377622131e-15
362 4 -36.89708070716311 -36.52595 0.09278267679077778 3.2756298152085452e-15 0 8.89118061582946e-16
363 4 -45.03333642403228 -45.016087 0.004312356008069784 2.0743840443750873e-15 0 5.050936520885804e-16

31
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# 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 0

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# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371641038 -754.220443 0.012209466185879592 7.735924628126515 8.398670476926332 0.11471486403630858
2 64 -752.9893805690325 -753.865255 0.013685537983867846 8.849199822743731 9.134430544814492 0.1287092082190108
3 64 -753.3208522149914 -754.0221 0.010956996640759442 8.322448690370658 9.01726110188127 0.1154364646232066
4 64 -753.5955479674111 -754.279613 0.010688516134202075 7.7086313803157775 8.381725091649153 0.1057752415148796
5 64 -753.0525448338192 -753.777209 0.011322877596574799 8.902153463465423 9.478314476700007 0.11903245070754352
6 64 -753.3492630869637 -754.048643 0.010927811141192123 7.81023310317775 8.465317937559755 0.11274191058311141
7 64 -753.6490826073998 -754.317603 0.010445631134377464 7.444807443112883 8.127690490502268 0.10226834361187016
8 64 -753.3275351288926 -753.969161 0.010025404236053248 8.529201152499782 9.425464951766411 0.10637302865372293
9 64 -753.3951654622119 -754.141988 0.011669102152938038 8.16991800707869 8.821346913268911 0.11395803476723405
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256313896924 -631.019667 0.013073414623931967 15.431379796091193 16.625876002911852 0.264444097524148
11 54 -632.2717820636577 -631.719595 0.01022568636403144 14.520227684358721 15.58666626272206 0.22342919931789004
12 54 -631.9433981907679 -631.386255 0.010317466495701377 15.214742453159198 15.923788831679882 0.225965745861654
13 54 -633.0715326903247 -632.575826 0.00917975352453166 13.38722266334797 14.55977161807516 0.20468605551170418
14 54 -630.8934956889983 -630.450212 0.008208957203673132 16.552089448683777 16.963407263806737 0.23634113047281868
15 54 -632.0720277940635 -631.669379 0.007456459149323193 15.243544791874637 16.057573148572235 0.22775532002383259
16 54 -632.8026455141238 -632.431277 0.006877194705996064 14.211466448872589 14.698107183802986 0.20251384172737405
17 54 -631.6802089850705 -630.960068 0.013335944167973022 14.712341577383867 15.9907314848333 0.2281495609720177
18 54 -625.0384776341372 -623.378198 0.03074591915068831 23.40214759902482 24.67640432462571 0.34986827372477813
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048113583 -555.899463 0.0014675377366325886 6.076723575154492 6.084617062577644 0.07097225707130976
20 48 -555.95137254626 -555.922478 0.0006019697137512973 6.276808111529496 6.297071211051453 0.09304007972961932
21 48 -555.8352575474581 -555.800269 0.0007289280720452022 6.149373532323564 6.021098635803518 0.08156835289126887
22 48 -556.264633534625 -556.196151 0.0014267194713539766 5.061971944049108 5.127955094071613 0.08671676413684176
23 48 -555.628053366446 -555.488929 0.0028984243009588795 6.8426911471013785 7.050223458554702 0.08140862085007508
24 48 -556.1096232721641 -556.027926 0.0017020265034185893 5.6575861581871125 5.611881174158804 0.07972132791712566
25 48 -556.0586145367726 -555.968399 0.0018794903494286548 5.876517223570426 5.9792171885302 0.07481336674978031
26 48 -556.0087786390253 -556.047132 0.0007990283536400966 5.749737375760432 5.544452585448 0.08230729218356654
27 48 -555.8257619348691 -555.747848 0.001623206976439917 6.3607241579280185 6.478925680043952 0.09531890226105708
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425836106 -23.689367 0.002908287081947236 0.0006476690606100506 0.0006222748588847215 7.473203179895114e-06
29 2 -23.682831250962032 -23.689888 0.003528374518984023 0.0006432761441038811 0.0006166052221640683 7.12712060611385e-06
30 2 -23.682952614081657 -23.689996 0.0035216929591719293 0.0009101925705850688 0.0008810425642385276 1.137157094848765e-05
31 2 -23.681098785571074 -23.690957 0.004929107214463713 1.0425659377597921e-06 0 4.1595148982290507e-07
32 2 -23.679217057190286 -23.690521 0.005651971404857292 0.0006251577904923301 0.0005982273815197694 7.343256880007552e-06
33 2 -23.67787458349784 -23.69038 0.0062527082510808185 0.0006209549820895662 0.0005925723584508478 7.867520408564206e-06
34 2 -23.68417045886337 -23.689202 0.002515770568315645 0.0006510533157843921 0.000627936302502093 6.902839417182741e-06
35 2 -23.681714227242995 -23.690482 0.0043838863785019555 0.0009007679020409553 0.0008640138887772579 1.2830085833770798e-05
36 2 -23.683028429485855 -23.689902 0.003436785257072472 0.0006422803142679817 0.0006152154094299004 8.366793181509982e-06
37 2 -23.68065708872868 -23.690563 0.004952955635660672 0.0006308861593817567 0.0006038725030997851 7.23370030159855e-06
38 2 -23.683393925971956 -23.690207 0.0034065370140226037 0.0011163849232465456 0.001073697350280795 1.7428869498402365e-05
39 2 -23.683710082538187 -23.689285 0.002787458730907133 0.0009201854886151864 0.0008900134830439369 1.0813705331575841e-05
40 2 -23.68346034111359 -23.689768 0.0031538294432049696 0.001118468982097365 0.0010802490453594485 1.5612631100747896e-05
41 2 -23.682260284239348 -23.68968 0.003709857880325629 0.0009056805345809504 0.0008680034562143172 1.294225924427312e-05
42 2 -23.68261525336224 -23.690074 0.0037293733188796807 0.0014343132365964954 0.001373818765339883 2.3643105012748138e-05
43 2 -23.68471120332157 -23.688108 0.0016983983392151458 0.0006578004816139588 0.0006336134468270066 7.71052550758202e-06
44 2 -23.684069319442983 -23.689241 0.002585840278507945 0.0009210090572386523 0.0008880101350772974 1.1437393762551845e-05
45 2 -23.683864034265167 -23.68952 0.002827982867417589 0.0009167488450816642 0.0008860011286674525 1.0705798453266074e-05
46 2 -23.68526333138765 -23.686278 0.0005073343061763325 0.0006658873018335455 0.0006406777661195993 8.368566979711719e-06
47 2 -23.6763131724025 -23.690097 0.006891913798749982 0.0008723081558420834 0.0008410160521654744 1.0770084140311397e-05
48 2 -23.678370717741178 -23.690811 0.006220141129411161 0.0008799687146539332 0.0008500070587942196 1.0563637012251327e-05
49 2 -23.679834898514077 -23.690266 0.005215550742962094 0.001090220434605017 0.0010443227470470994 1.8746536921041234e-05
50 2 -23.68211557129986 -23.690597 0.004240714350070007 0.0011040891263559836 0.0010508330029076933 2.174236530787448e-05
51 2 -23.680523087877464 -23.690673 0.0050749560612679545 0.0006301839849079828 0.0006038907185907066 7.6298354322976e-06
52 2 -23.681873678503973 -23.690551 0.004338660748013368 0.0009009015586228429 0.0008590064027700842 1.4407738831429123e-05
53 2 -23.68193367047911 -23.690693 0.004379664760444157 0.0008999859775073009 0.00085901105930017 1.4706470693579161e-05
54 2 -23.68099077081365 -23.69021 0.004609614593174882 0.0008986014400446616 0.0008730051546239576 9.195532781796746e-06
55 2 -23.684282362233557 -23.688943 0.002330318883220883 0.0009218654036557117 0.0008800306812833288 1.5750862008591304e-05
56 2 -23.67844250067243 -23.690136 0.005846749663785289 0.0006229280902512651 0.0005939966329870902 8.165007953361056e-06
57 2 -23.684959166079047 -23.687444 0.0012424169604763335 0.0009334481732756087 0.0009030592450110901 1.2459662318150843e-05
58 2 -23.683650087845457 -23.689801 0.0030754560772709993 0.0009146886884842877 0.0008740011441640107 1.3790680750806896e-05
59 2 -23.681502954637324 -23.690408 0.0044525226813387775 8.676768027222693e-07 0 3.2406803636593484e-07
60 2 -23.681176989612123 -23.690362 0.004592505193938834 0.0006335685070475168 0.0006067503605272931 9.151647656011216e-06
61 2 -23.672313219526025 -23.688881 0.008283890236986835 0.0008552029645733772 0.000825005454527423 1.060295873976674e-05
62 2 -23.67915431835819 -23.690515 0.005680340820905627 0.0015324336905243176 0.0014757797938717012 2.0299663159082363e-05
63 2 -23.67788652758939 -23.690551 0.006332236205304653 0.0006218059552373173 0.000599659903612039 7.059369678985921e-06
64 2 -23.683181776587464 -23.689487 0.003152611706267905 0.000646013284150696 0.0006194384553771262 7.3065381977169395e-06
65 2 -23.683424325005788 -23.68986 0.003217837497105691 0.0009128387045126453 0.0008860124152629014 1.0063321028266126e-05
66 2 -23.68379589919024 -23.689288 0.002746050404880407 0.001450141556905645 0.0013964791441335596 1.634580259060332e-05
67 2 -23.67702679300891 -23.690457 0.006715103495544383 0.0006177094680845218 0.000593983164744591 6.8462580168569485e-06
68 2 -23.67554712073131 -23.689792 0.0071224396343456675 0.000868432135840376 0.0008340587509282545 1.3708589187725306e-05
69 2 -23.675858694215037 -23.690006 0.007073652892481519 0.0006135944935729855 0.0005897694464788762 7.83778725733048e-06
70 2 -23.677758808448832 -23.690571 0.006406095775583154 0.0006197498816914618 0.0005939781140749213 7.168262650792544e-06
71 2 -23.682719000648042 -23.690213 0.0037469996759789126 0.0011105542746956958 0.0010843154522554772 1.0715208168731122e-05
72 2 -23.678725752626544 -23.690617 0.005945623686727686 0.0006240186413478946 0.000602468256425183 6.387201431443005e-06
73 2 -23.682334352336046 -23.689761 0.003713323831977533 0.0009081453932018793 0.0008790688255193674 1.176612909262191e-05
74 2 -23.67675240145185 -23.69027 0.006758799274075855 7.17691402286202e-07 0 2.1257441413519382e-07
75 2 -23.68166576351393 -23.690599 0.004466618243034404 0.0006366113391463507 0.0006137752031485143 6.341504138067615e-06
76 2 -23.679997159054324 -23.69061 0.005306420472837914 9.68297627904574e-07 0 3.9524897970133417e-07
77 2 -23.680105354455197 -23.690603 0.00524882277240124 0.0008909316210346347 0.0008590331774733733 1.2098383000759847e-05
78 2 -23.684906304074044 -23.687908 0.0015008479629781135 0.0009326791341411301 0.0009010105437784844 1.1591749518708354e-05
79 2 -23.67952847050153 -23.690688 0.005579764749235494 0.0008876851852543994 0.0008470064934816027 1.3731787625273666e-05
80 2 -23.68317941070615 -23.689988 0.0034042946469252655 0.0006441846369170724 0.0006194465271514563 7.19614292054743e-06
81 2 -23.68323767884479 -23.689613 0.0031876605776055555 0.0009115392643256424 0.0008740732234773012 1.4947898528959976e-05
82 2 -23.681832361665275 -23.690678 0.004422819167361425 0.0006364078285914888 0.000612375701673409 7.2248581364959325e-06
83 2 -23.681980869126615 -23.69017 0.004094565436691511 0.0009027683623112168 0.0008750051428420292 9.3842090089029e-06
84 2 -23.684851886136478 -23.687892 0.0015200569317617152 0.0011405066804790595 0.0011120701416727273 1.1609334645548223e-05
85 2 -23.68273004788819 -23.690132 0.0037009760559048033 0.0009071538291377761 0.0008680184329840007 1.4544155771949215e-05
86 2 -23.680199604706278 -23.690843 0.005321697646861523 0.0006294962264420931 0.0006081134762525825 5.673200865478288e-06
87 2 -23.67959883201056 -23.690598 0.005499583994721391 0.0012573990170221027 0.0012176748334428202 1.1962459483788674e-05
88 2 -23.678714550705017 -23.690656 0.005970724647491821 0.0006241805685096341 0.0006024765555604633 6.895066613812279e-06
89 2 -23.678868845606974 -23.690254 0.005692577196512616 0.0010830560583688633 0.0010434960469498675 1.615531974467767e-05
90 2 -23.679636012550866 -23.690694 0.005528993724567499 0.0006263875555739933 0.0006010740387007244 7.903535867312302e-06
91 2 -23.68204319957322 -23.690097 0.004026900213391471 0.0009027574369821415 0.0008730234819293235 1.1234808822636416e-05
92 2 -23.684779030659794 -23.688402 0.0018114846701031695 0.0006565952410330302 0.0006321803540129985 7.524678789978178e-06
93 2 -23.684267663732218 -23.688669 0.0022006681338915257 0.0011318841069041317 0.0010924742559895863 1.6088966104365835e-05
94 2 -23.6801958270552 -23.690538 0.005171086472399722 0.0008909214366258949 0.0008610145178799253 1.0067269553104154e-05
95 2 -23.682919676394246 -23.689722 0.003401161802877084 0.0006455663982914617 0.0006251287867311823 7.046463004824736e-06
96 2 -23.67897279232852 -23.690581 0.005804103835741259 7.440743961735334e-07 0 2.351667849277156e-07
97 2 -23.684102154488617 -23.688755 0.002326422755691837 0.000651021540917714 0.0006251143895320279 8.030695395389947e-06
98 2 -23.673697689538358 -23.689312 0.00780715523082165 0.0008603704996500703 0.0008290597083443387 1.2755093731609548e-05
99 2 -23.684908080506105 -23.687388 0.001239959746946795 0.001144248920960478 0.0011202374748239769 9.804224589599534e-06
100 2 -23.681765120900465 -23.690664 0.004449439549768286 0.0006357549988964316 0.000610940258945177 6.039081414857188e-06
101 2 -23.674525358448275 -23.68941 0.0074423207758620435 0.0006109707439648643 0.0005883553348105209 7.479343299720911e-06
102 2 -23.68323252762157 -23.690035 0.0034012361892159504 0.0009114851180627299 0.0008810062428836699 1.0600379882997233e-05
103 2 -23.67586856739315 -23.690015 0.007073216303425056 0.0008691580498027691 0.0008450195264016091 9.413574801247564e-06
104 2 -23.67858055965984 -23.690752 0.006085720170080577 0.0006235474013336665 0.0005996415596004001 6.797601407207187e-06
105 2 -23.68299431812652 -23.689825 0.0034153409367387866 0.0009121092589055898 0.0008800215906442294 1.1017205307566486e-05
106 2 -23.67878042419134 -23.690562 0.0058907879043292866 0.0008835102811462565 0.0008560011682235019 9.575574604848053e-06
107 2 -23.678762498808723 -23.690622 0.0059297505956390495 0.0008821088588852901 0.000839001787840765 1.48415403356391e-05
108 2 -23.684361396205187 -23.688764 0.0022013018974060827 0.0009237282497261948 0.0008910185183260783 1.2094603882952312e-05
109 2 -23.68342408848132 -23.690011 0.0032934557593389258 0.0006455203521600349 0.000619428769109088 6.989024552497314e-06
110 2 -23.68477972117026 -23.687696 0.0014581394148702742 0.001141797420793067 0.0010875899962761704 2.2136533595431928e-05
111 2 -23.679797456261987 -23.691019 0.005610771869006825 0.0008874593656829192 0.0008540035128733372 1.1308580071499436e-05
112 2 -23.68441734130927 -23.689025 0.002303829345365216 6.714174569661466e-07 0 2.6447613316656765e-07
113 2 -23.682105456254806 -23.689952 0.003923271872597667 7.375812178050898e-07 0 2.877101058916965e-07
114 2 -23.67937342123489 -23.69061 0.005618289382555375 0.0008858347680388939 0.0008580011655003739 9.722683357217071e-06
115 2 -23.68101018453542 -23.690595 0.00479240773228895 0.0008941992428998503 0.0008680069124148724 9.370872496748039e-06
116 2 -23.677454858941502 -23.690231 0.00638807052924939 0.0006184384235796828 0.0005925892337867774 8.312417307371275e-06
117 2 -23.67811452116975 -23.690469 0.0061772394151251575 0.000878804667677752 0.0008500294112558695 1.135289336543847e-05
118 2 -23.682809722962578 -23.690482 0.0038361385187108965 0.0009064559022957019 0.0008740102974221756 1.1795189600043007e-05
119 2 -23.674450464506908 -23.689613 0.0075812677465467715 0.000863581678967804 0.0008320192305469868 1.187361185754213e-05
120 2 -23.685032339902623 -23.687426 0.001196830048687758 0.0011440058831772627 0.0010957773496472721 1.970496692017784e-05
121 2 -23.683041229839738 -23.689562 0.00326038508013049 0.0006464166281935267 0.0006265237425668717 6.301725780075707e-06
122 2 -23.68136426085189 -23.6904 0.004517869574055311 4.267895574422419e-07 0 1.7302665914307783e-07
123 2 -23.678449205484004 -23.690561 0.0060558972579976 0.0006225018015823756 0.0005982273815197696 6.582396045263278e-06
124 2 -23.672940099902256 -23.689107 0.00808345004887201 0.0008575379677608716 0.0008180073349304395 1.391602695174841e-05
125 2 -23.681254362912625 -23.690145 0.004445318543687904 0.0008995456445260469 0.0008740766556772925 1.085109075932464e-05
126 2 -23.6777955669874 -23.690482 0.006343216506300209 0.0006205800359948947 0.0005939983164959308 8.129410925754034e-06
127 2 -23.683200225756078 -23.689864 0.0033318871219609747 0.0009128887481994056 0.0008860124152629013 9.97773475703211e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.449419378885224 -46.437936 0.002870844721305943 0.0007059505124552927 0.0012659494460680492 0.00015753512090699396
129 4 -46.45314527745364 -46.438504 0.0036603193634103803 0.0007168985659970245 0.0014925494966666934 0.00020422649053638607
130 4 -46.446820762594065 -46.436378 0.0026106906485168224 0.0004860981347671695 0.0008105923759819111 0.00011091932935284437
131 4 -46.453553786568264 -46.441551 0.0030006966420668135 0.0008594099435884955 0.0012836751925623551 0.00012412472730139202
132 4 -46.42401968274715 -46.416957 0.0017656706867885674 0.0007451662185750703 0.0011861458594962088 0.00012127805582189223
133 4 -46.45075505327326 -46.440495 0.002565013318315934 0.0007246800405313338 0.001212440514004708 0.00011294088258524812
134 4 -46.45010223131367 -46.437972 0.0030325578284173815 0.0011124126220772646 0.0023582264522305743 0.00031785391712200886
135 4 -46.46241820910014 -46.44586 0.00413955227503493 0.001073811828727141 0.0020339498518891753 0.00027141509249225794
136 4 -46.44739559038582 -46.435744 0.0029128975964543002 0.0008366669265193104 0.0016908494906407252 0.0002714270233400004
137 4 -46.45234519528347 -46.438209 0.003534048820867497 0.0007011638128677849 0.0011600499989224602 0.00011030104374815932
138 4 -46.4363951990785 -46.42629 0.0025262997696238187 0.0004829889576362218 0.0005297018029042378 1.4969275933609732e-05
139 4 -46.45463652243057 -46.443301 0.0028338806076426692 0.000855049660239352 0.0018184215682838787 0.00024050388687660347
140 4 -46.45132385764979 -46.439002 0.003080464412446915 0.0009776437682034876 0.00141697353539154 0.00011509877704426502
141 4 -46.44219404566512 -46.432438 0.0024390114162802234 0.0008916562245204723 0.0010104691979471716 5.904351902924403e-05
142 4 -46.41838031946044 -46.412654 0.0014315798651090006 0.0010993862670281033 0.0018019597664764885 0.00019133118780950242
143 4 -46.455923399395104 -46.443231 0.0031730998487766726 0.0006931717467124459 0.0016915909671075926 0.00021075721301096312
144 4 -46.44135996997971 -46.431513 0.0024617424949262556 0.0011445971446117037 0.001680544852123858 0.00013452706562123548
145 4 -46.44453730612591 -46.435608 0.002232326531476758 0.0007081471854312233 0.0009593039143045338 5.897538221045286e-05
146 4 -46.45126272029734 -46.437689 0.0033934300743361234 0.0007229338604145363 0.00121770850370686 0.00014247445169003704
147 4 -46.437496373558425 -46.428447 0.0022623433896065137 0.000867864760327174 0.002060081551783812 0.00030871963438852966
148 4 -46.44290243879759 -46.432255 0.002661859699397695 0.0005285309463279407 0.0006274201144368897 5.6467895716272644e-05
149 4 -46.45479908196509 -46.442315 0.00312102049127283 0.0008613398215704701 0.002424436841825334 0.00041188527103212764
150 4 -46.44914733842139 -46.436613 0.003133584605347295 0.00048299355927062496 0.0005321240456885968 3.9069041897419854e-05
151 4 -46.440897049942485 -46.430825 0.002518012485621668 0.000751638990042375 0.0013999871427981042 0.00016799849154488928
152 4 -46.44330901237248 -46.43312 0.00254725309311965 0.0004849740550639579 0.0007272771136231361 6.331929220965711e-05
153 4 -46.44514050645867 -46.434347 0.0026983766146670973 0.0007119851185296598 0.0012844516339668068 0.00015873055718315827
154 4 -46.43963781199474 -46.430573 0.002266202998685074 0.0007257899072795773 0.0013157461761297276 0.00014305890422417234
155 4 -46.46201463818412 -46.445665 0.00408740954603104 0.0008319923196626293 0.0018078915896701322 0.00027299948563328105
156 4 -46.44734366308229 -46.435898 0.0028614157705728616 0.0007089367277978006 0.0018693009388538807 0.0002655935684572624
157 4 -46.452762489856646 -46.442107 0.002663872464161443 0.0005069910784459586 0.0006020930160697763 3.2052038652122746e-05
158 4 -46.44683257345916 -46.434432 0.003100143364790142 0.0008347024803112542 0.001092982159049268 9.517247779204954e-05
159 4 -46.45030335031049 -46.436308 0.0034988375776237035 0.0009913871329626281 0.0018391508910364043 0.00024912330027183167
160 4 -46.43241704396975 -46.423938 0.0021197609924374916 0.0007728067973914503 0.001463463016273387 0.00019917724528171728
161 4 -46.43696424697347 -46.428115 0.0022123117433672235 0.0005387066304819582 0.0008584497655658133 9.335923333310862e-05
162 4 -46.43547574970131 -46.4269 0.002143937425326925 0.0010053604531392894 0.001845719913746395 0.0002452373931423159
163 4 -46.43185011810819 -46.421142 0.00267702952704596 0.0009126886641314256 0.0013091501059847952 9.422144865413522e-05
164 4 -46.441027931074885 -46.432233 0.002198732768722067 0.0006930676564169715 0.0007253109677924358 2.4465462785215792e-05
165 4 -46.44092669813916 -46.429408 0.0028796745347889896 0.0007160453850936812 0.0010683276650915673 9.398920583867938e-05
166 4 -46.45969531395687 -46.445145 0.0036375784892186402 0.0008295265373233167 0.0017760382878755743 0.00024241817345740878
167 4 -46.445788312005085 -46.435868 0.0024800780012714796 0.00100314188656418 0.0023760747042128115 0.0003903232532308255
168 4 -46.45154490028276 -46.439663 0.0029704750706898153 0.0004754947190028507 0.0011194034125372317 0.00011583612260448706
169 4 -46.43606532710346 -46.428287 0.001944581775864762 0.0010326775464137706 0.001277000391542618 7.062829560535224e-05
170 4 -46.43233195766974 -46.424584 0.0019369894174339208 0.0005466185655494344 0.0008032957114288611 5.904556268523887e-05
171 4 -46.41876087497561 -46.413045 0.0014289687439035248 0.0008981113429594248 0.001248322073825501 7.402047779132758e-05
172 4 -46.44592630332222 -46.436994 0.002233075830554654 0.0008463264433178464 0.0013319391878010044 0.00016929450548613942
173 4 -46.45734620675238 -46.443604 0.003435551688095728 0.0007005851479947928 0.0011770463032523403 0.00012299374593144577
174 4 -46.45312682749826 -46.439718 0.0033522068745650557 6.681200720495586e-07 0 1.7738214171819384e-07
175 4 -46.44918479616406 -46.435527 0.0034144490410152883 0.0008657925432039532 0.0009338393866184911 5.636202207533206e-05
176 4 -46.445141875971004 -46.434787 0.002588718992750927 0.0008849577339569384 0.0011732919500277842 7.007852066675434e-05
177 4 -46.447851201401 -46.434929 0.0032305503502509936 0.001002499957078758 0.0013494917561808224 8.897716401849655e-05
178 4 -46.43668063353927 -46.426499 0.002545408384817094 0.0009092113669950197 0.0012489379488189155 9.236935178712532e-05
179 4 -46.44928974424966 -46.437025 0.00306618606241571 0.0006791254357170951 0.0009384188830154686 7.462556000400733e-05
180 4 -46.43879791459252 -46.428937 0.0024652286481305907 0.0008989419121011563 0.0012863529842154521 0.00010919795154973112
181 4 -46.454107459780765 -46.442516 0.0028978649451918415 0.0005036271279247575 0.0009485546900416443 0.00014198169492589613
182 4 -46.44054999980222 -46.428736 0.0029534999505553827 0.0007535697012509794 0.001424321592899581 0.00016920328384481347
183 4 -46.444259605870684 -46.433359 0.0027251514676702726 0.0008908886341775989 0.001276381604380132 0.00010374432031801368
184 4 -46.45257081525463 -46.438799 0.0034429538136571125 0.0006854672646123359 0.0008186940820599596 3.69327661558896e-05
185 4 -46.454766566267466 -46.441993 0.0031933915668673762 0.000700170884480053 0.001887735150914979 0.00026731835922615035
186 4 -46.44945544711332 -46.439033 0.0026056117783301858 0.0006781466154773459 0.0008215680130092699 5.231575765831949e-05
187 4 -46.44853153750023 -46.436967 0.0028911343750568363 0.0008575232991590758 0.0014823235139469384 0.00018091399464035315
188 4 -46.43754325086977 -46.427245 0.002574562717443385 0.0008765266342616594 0.0012938856209109056 0.00010153952993677622
189 4 -46.4513019292496 -46.438046 0.003313982312400654 0.0009900586759261129 0.0016272885423304622 0.00017530798489826007
190 4 -46.4280656680429 -46.420083 0.001995667010724844 0.0011576950634846583 0.002395244872659161 0.00036599064609429483
191 4 -46.46059498709331 -46.445247 0.0038369967733267174 0.000686903916904257 0.0012193309640946546 0.00012808375704186076
192 4 -46.459025785171164 -46.446044 0.003245446292790888 0.0006819062231244177 0.0013053290772828128 0.00014055077307399273
193 4 -46.447207626581196 -46.434472 0.003183906645299217 0.0007033250304638228 0.0008323340675474 6.714689687009537e-05
194 4 -46.45647747568918 -46.44458 0.0029743689222936354 0.0004969729000586183 0.0009744208536356352 8.595927163183941e-05
195 4 -46.45401291587393 -46.441776 0.0030592289684836516 0.0008612512056224982 0.0013392318693937952 0.00013998143775270926
196 4 -46.44930185283699 -46.436389 0.003228213209247599 0.0010034770631658098 0.0017867411676009484 0.00020411915643921055
197 4 -46.459861895775845 -46.446416 0.0033614739439613572 0.000488594160981812 0.0006588778338963909 6.598253781112791e-05
198 4 -46.465703400979386 -46.449806 0.003974350244845937 0.0009395124125059612 0.002135055034419488 0.0003147147500251622
199 4 -46.434618465244455 -46.427189 0.0018573663111141059 0.0007681988530765825 0.0010507882755341346 7.240029742800449e-05
200 4 -46.43616012456896 -46.427857 0.0020757811422384975 0.0007642483633567896 0.001487666629322578 0.00018340351317215186
201 4 -46.45574260525927 -46.44004 0.003925651314816037 0.0005000785448087984 0.0007572027469575109 5.8185902022429345e-05
202 4 -46.44835282564956 -46.437214 0.0027847064123900367 0.0007072954154425436 0.001505586264549461 0.0001800441773805574
203 4 -46.431615521115596 -46.422628 0.002246880278898189 0.0007344706004608605 0.0016017134575197897 0.00026161414991457817
204 4 -46.45731094750583 -46.443535 0.003443986876458638 0.0009771773438897833 0.0015903043733826552 0.00017020458593514665
205 4 -46.45140865815183 -46.439922 0.0028716645379560646 0.0008658041861061098 0.0015304933845005665 0.00015364490088172255
206 4 -46.449569627854146 -46.437675 0.002973656963536797 0.001119442304883411 0.002440246094147064 0.00040760051063783273
207 4 -46.4583829767578 -46.445558 0.003206244189449592 0.0006753640397538645 0.0011339241597214515 0.00012024341081305237
208 4 -46.451268042277675 -46.439106 0.003040510569418231 0.000989413583058733 0.0018307310015400948 0.00024633503976515236
209 4 -46.45824710812023 -46.443073 0.003793527030058641 0.0004749402927287411 0.0005766870901971016 2.8811396973629894e-05
210 4 -46.45358101693048 -46.4397 0.003470254232619041 0.0006954516211522216 0.0012041744059728225 0.00011613050928430017
211 4 -46.448156060799796 -46.436374 0.0029455151999489004 0.0007321360077954635 0.0014616565944160756 0.00022875618669642586
212 4 -46.43662351947536 -46.426557 0.002516629868839715 0.0007296579888705836 0.0013596242127882248 0.00012567024626342974
213 4 -46.44481234126917 -46.434009 0.0027008353172917055 0.0008676630919453794 0.0013911311943882213 0.0001548295709251023
214 4 -46.44728684790516 -46.436262 0.0027562119762905013 0.0011124532015664346 0.002503347159304918 0.00032180781020856307
215 4 -46.4440960725312 -46.434505 0.0023977681328002376 0.0008656176995905363 0.0010416371729157902 5.0256229364311745e-05
216 4 -46.45092745539074 -46.438768 0.0030398638476842876 0.0008453593746008044 0.0010982850267576263 8.722900779574594e-05
217 4 -46.45107993509902 -46.440254 0.0027064837747534654 0.00048824859173510627 0.000606989291503565 5.8412978354836905e-05
218 4 -46.43457247574509 -46.42286 0.002928118936273094 0.0004966701696984103 0.0007365242697969973 7.580604706675162e-05
219 4 -46.42603852405342 -46.418078 0.0019901310133541017 0.0010489724772319322 0.002028412186908765 0.0002481860747851792
220 4 -46.45342317155173 -46.440513 0.003227542887930923 0.0006995827567011135 0.0011581899671470135 0.0001378524597982769
221 4 -46.41575493742518 -46.409824 0.001482734356294202 0.0007527977994234758 0.0017595738120351758 0.00023929190342972197
222 4 -46.45492583800971 -46.440329 0.0036492095024271975 0.0005005573414804818 0.0009534044262536227 0.0001069299129887533
223 4 -46.44997363418494 -46.43773 0.003060908546235197 0.0006817503197839165 0.0009261803280139349 7.406594239153779e-05
224 4 -46.42531398596522 -46.416525 0.002197246491304483 0.0005574123984829012 0.0007573664898845208 5.999084188670149e-05
225 4 -46.45383418835599 -46.440293 0.0033852970889984846 0.0006952778579969145 0.0007725386721711737 1.8967912200650827e-05
226 4 -46.45276775293753 -46.43839 0.0035944382343835457 0.0005074067278331188 0.0005612022808221648 1.7048501220182102e-05
227 4 -46.45371472608478 -46.438916 0.003699681521196041 0.0006927906710794425 0.0016508785539826967 0.00021608412407982916
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.739448261058 -279.068761 0.01372136412258366 2.284609712452298 1.7563531607236627 0.04751025250566793
229 24 -279.90147921573714 -279.784296 0.004882633989048202 0.9481136452153935 0.9057668890923312 0.024091449251364624
230 24 -279.9930345834091 -279.901657 0.0038073993087124336 0.2793975866729669 0.0015659463592345684 0.011278221991559983
231 24 -279.6325452242406 -279.584238 0.002012801010022732 1.5733816465810007 1.0355722476061242 0.05514579569231378
232 24 -279.90148166266323 -279.784283 0.004883277610967222 0.9481032754913046 0.905639618850677 0.024120425167106118
233 24 -279.18080124806863 -279.302158 0.005056531330474456 2.3891188371866305 1.77196513720784 0.06278114783916793
234 24 -279.58906859105673 -279.55564 0.0013928579606978058 1.9510647863286978 1.4056265063522388 0.05372915532610325
235 24 -279.0100891215767 -279.246939 0.009868744934304155 1.5761033579903676 0.48139641510505654 0.08186316538022802
236 24 -279.18080522134665 -279.302157 0.005056324110557379 2.3891166644127657 1.7719533466996242 0.06278160954724368
237 24 -279.0102375502916 -279.246935 0.009862393737850065 1.575285674402352 0.4809484797522494 0.08192552376695635
238 24 -279.9930001653126 -279.896025 0.004040631888024393 0.28072677676393853 0.010605498385271668 0.011260869903753065
239 24 -279.6328051480897 -279.584237 0.0020236728370714254 1.5722786868863698 1.035836120943849 0.05511223656496819
240 24 -278.86075007654006 -279.124427 0.010986538477498678 2.3852747307340905 1.8095458871694858 0.06238817121884236
241 24 -279.29190591647296 -279.379366 0.0036441701469603536 1.7789672506582184 0.898269270570913 0.07654340650757413
242 24 -279.2918490640425 -279.37937 0.0036467056648964067 1.7789303275142387 0.8980813549985325 0.07655044273365744
243 24 -278.8607478268928 -279.124427 0.010986632212800865 2.385274281567155 1.8095233743624317 0.06238403465986558
244 24 -279.9930345834459 -279.901657 0.0038073993102448376 0.2793975848258766 0.001570374477632644 0.011277603239266031
245 24 -279.9061139309274 -279.79264 0.004728080455308259 0.8363547188863095 0.8392614851641887 0.02424521197795241
246 24 -279.99300016527536 -279.896025 0.004040631886473041 0.2807267786231102 0.010602432928342438 0.011261323513793981
247 24 -278.89696993514394 -279.206496 0.01289691936900302 1.3891331839743348 0.005326518562813801 0.06646589334290492
248 24 -279.589073028376 -279.55564 0.0013930428490003994 1.9510569002456686 1.4056318995939159 0.05372827873849301
249 24 -279.90612473550664 -279.79264 0.004728530646109637 0.8363685632634088 0.8392625707893806 0.02424752361721317
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219557288 -345.175835 0.0010271014757070893 2.7173194971821832 1.0573953217004513 0.13920385992256804
251 30 -346.8222185522381 -346.361714 0.01535015174126973 1.6322373485613355 1.2202849393785045 0.10106307991224969
252 30 -346.3071027507994 -345.795524 0.017052625026646714 2.4362466308846837 2.112860875265572 0.11715934013603618
253 30 -344.88601372875223 -345.164602 0.009286275708259002 3.3147787633933032 1.765832198707454 0.15759677446011214
254 30 -346.96761301218453 -346.593523 0.012469667072817476 1.328225119563322 0.011488671289579136 0.0867336501905742
255 30 -346.7947214978848 -346.396186 0.013284516596159316 1.7437079247599123 0.9954683928312341 0.09785709743694725
256 30 -345.0963509144584 -345.319406 0.007435169518053423 3.7551265110704346 1.7720408520962492 0.18048991544072232
257 30 -345.64880338196093 -345.594794 0.0018003127320317465 3.4299601696031115 1.516014156909493 0.16692725153224133
258 30 -346.28571889379367 -345.98566 0.010001963126455848 2.7076655854015788 1.4062522652198646 0.135567347830497
259 30 -345.70736983806177 -345.383994 0.01077919460205976 2.4642377742207775 0.9635743079908264 0.13377912603826436
260 30 -346.967241343756 -346.582564 0.012822578125199395 1.3289966079030269 0.012674058702720292 0.0867365474720717
261 30 -345.3320821616009 -345.452139 0.004001894613302663 4.516038363766923 2.7877194059915715 0.1519621208076951
262 30 -346.96761983844345 -346.593523 0.012469894614781651 1.3282094312155743 0.011488340001932391 0.08673288204709362
263 30 -345.5947013217084 -345.281949 0.010425077390279588 2.924115031189873 1.8731426858085318 0.13002077711700424
264 30 -346.15834589490623 -345.928661 0.007656163163541881 3.427695980586221 2.1008744724980595 0.13299941726630277
265 30 -344.6852467772316 -345.111657 0.014213674092278932 4.880436611796922 3.3580683192526024 0.1517799709330098
266 30 -346.8149416103522 -346.367123 0.014927287011740493 1.7009938776519364 1.3357971308825305 0.10138601890366619
267 30 -346.9671913058219 -346.582565 0.012820876860731308 1.3289846809202763 0.012547437347920888 0.08673752913957923
268 30 -344.5298815893453 -344.91356 0.012789280355157947 4.310110687313955 3.4418344030629946 0.12938520146569457
269 30 -346.3482193282649 -345.836703 0.017050544275497258 2.1780960179125843 1.6087691475914125 0.11778998088275645
270 30 -344.91481192960117 -344.984307 0.002316502346627658 3.5198661609738178 2.542628781803588 0.12205494213422906
271 30 -346.78546253187096 -346.393931 0.013051051062365104 1.9419773262083757 1.211680725041048 0.09899560109165166
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800669394 -1105.601723 0.008573429330606359 31.15937713289792 31.398538862958276 0.5823254415642086
273 100 -1098.9963438565114 -1099.673012 0.006766681434885413 34.3263274387285 32.03167217885341 0.6352150929372125
274 100 -1123.7499008571597 -1121.31506 0.0243484085715977 23.69893271426967 20.81076453205443 0.48399813874034286
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004492394 -279.911828 0.0033821853849739605 0.28072704732620796 0.00275309353273731 0.011629152919024936
276 48 -551.0944516554606 -555.359452 0.08885417384457146 6.531048628273416 0.003020630397781231 0.1946214793904008
277 40 -458.20934175888334 -459.216162 0.025170506027916418 5.604001964142627 5.046136400330455 0.10969248561120813
278 40 -459.8569274527356 -461.144076 0.03217871368160985 2.687848581178364 0.005582740008275506 0.08164260423037972
279 24 -279.89627101211363 -279.635146 0.010880208838067063 1.2363350260479538 1.2887998367287297 0.008642248335812055
280 30 -346.96761341377777 -346.592525 0.012502947125924872 1.328224331654502 0.008446203407448815 0.0866775196960956
281 30 -345.8876968558092 -345.744506 0.004773028526974106 3.9916281909889 3.1249613669778387 0.08608541898268014
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818718417 -66.990732 0.06542797660197763 6.0301444584899875e-15 0 1.0418460076137375e-15
283 8 -72.67688678060918 -72.957807 0.03511502742385275 1.8188882714724475e-14 0 3.0848443013005897e-15
284 8 -94.2068913515095 -94.145745 0.007643293938686568 1.120126964868714e-14 0 1.6897887368456255e-15
285 8 -94.43959930554486 -94.554682 0.014385336806892468 8.110245985011522e-15 0 1.3334217266054477e-15
286 8 -79.39843481427653 -79.438363 0.004991023215433543 2.401721927299784e-14 0 3.448774830531557e-15
287 8 -69.38881649254589 -69.627817 0.029875063431763493 3.811576920799142e-15 0 5.668208957754217e-16
288 8 -83.0544675596831 -82.604907 0.056195069960388366 8.217277256975898e-15 0 1.1401470045857565e-15
289 8 14.369139619261436 14.89048 0.06516754759232057 3.96465196031612e-14 0 6.0483663795000515e-15
290 8 -94.13370638390991 -94.367599 0.029236577011261033 1.6027849366413103e-14 0 2.4082017744712e-15
291 8 -89.3860486967599 -89.248227 0.017227712094987524 4.4920857845571074e-15 0 7.308968245448947e-16
292 8 -87.4961331457086 -87.211997 0.03551701821357511 6.053067447403347e-15 0 9.750591537886304e-16
293 8 -93.42132541787825 -93.66897 0.030955572765218875 3.6008353228542e-15 0 5.422845090373998e-16
294 8 -8.05220200744081 -7.989166 0.007879500930101258 8.37615599717285e-14 0 1.4154647867576734e-14
295 8 -85.37693466980387 -84.982834 0.04926258372548453 2.012901243728034e-15 0 3.2150208421436826e-16
296 8 -92.37316599520237 -92.536373 0.020400875599703383 2.066747802032628e-14 0 3.3964440056729237e-15
297 8 -26.571488014509377 -26.77612 0.025578998186327695 4.944811992692676e-14 0 8.786894746130533e-15
298 8 -77.90862143818221 -77.544107 0.04556430477277651 6.110228986691089e-15 0 8.592663617671784e-16
299 8 -80.5555942139656 -80.114217 0.055172151745701115 4.978258945317622e-15 0 7.753491136168004e-16
300 8 -41.83480737798548 -42.143041 0.03852920275181493 4.5380392878684915e-14 0 7.209081326389942e-15
301 8 -91.02064652028135 -91.040671 0.0025030599648321328 6.541093864860323e-15 0 8.98369920121489e-16
302 8 -84.76860696915402 -84.499231 0.03367199614425331 3.4553710814806164e-14 0 6.141101805319978e-15
303 8 -60.712306618297056 -61.825173 0.13910829771286792 1.473315489629463e-14 0 2.6831473963947103e-15
304 8 -91.58119533929802 -91.156873 0.053040292412251944 3.08613560358531e-15 0 4.728747775295528e-16
305 8 -54.286327846205914 -54.658744 0.046552019224260555 7.844344062905113e-14 0 1.3073670282202738e-14
306 8 -72.29250987775148 -72.277255 0.0019068597189360048 1.8592457258830856e-15 0 2.8494640096539864e-16
307 8 -75.14362522551714 -74.923334 0.02753640318964301 4.798971335323489e-15 0 7.290988559421896e-16
308 8 -64.41770167110971 -64.798066 0.04754554111128684 1.1636017165215149e-14 0 1.828109423100225e-15
309 8 -93.30049447178429 -93.048342 0.03151905897303564 6.39564015571583e-15 0 1.120481722993669e-15
310 8 -63.56337379943347 -64.38702 0.10295577507081699 3.916665646444896e-15 0 6.006389685388654e-16
311 8 -88.81213089938878 -88.352871 0.057407487423597914 1.3390294061933392e-14 0 2.2946054778483216e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.389215240182413 -16.763625 0.1872048799087942 7.391794945902238e-16 0 2.706168622523819e-16
313 2 16.196246482301632 16.314145 0.058949258849184005 4.580372603963489e-14 0 1.5491658881631547e-14
314 2 -21.24230444992619 -21.209071 0.016616724963094853 2.2948512556897744e-15 0 8.52330318836443e-16
315 2 -15.80560305023002 -15.780524 0.012539525115010441 3.168531795878551e-14 0 1.279380247576345e-14
316 2 -19.05541566138774 -19.002205 0.0266053306938705 2.1011350207924772e-15 0 7.175881017054773e-16
317 2 -22.674158243817757 -22.620568 0.026795121908879338 1.2479403436383202e-15 0 4.706883031483736e-16
318 2 4.0424736011404185 4.096885 0.027205699429790897 1.2123190937582117e-14 0 3.6938045215132815e-15
319 2 56.210386679176736 56.26276 0.02618666041163209 1.4388716542864147e-13 0 5.070889793679957e-14
320 2 -22.558104170422524 -22.585113 0.013504414788737762 4.059911185733466e-15 0 1.5913196686293911e-15
321 2 -21.75997641267593 -21.795501 0.0177622936620363 5.389157964038493e-16 0 1.8041124150158794e-16
322 2 33.30762745272851 33.110078 0.09877472636425466 2.3260153819853645e-14 0 8.455620463069616e-15
323 2 -20.821568983888593 -20.885998 0.032214508055703917 7.560529131576252e-16 0 2.7755575615628914e-16
324 2 -23.552386060591104 -23.601336 0.024474969704447957 6.521564423070088e-16 0 1.8823556717969167e-16
325 2 -23.171474216911587 -23.207313 0.017919391544205965 7.678731675328524e-16 0 2.70141730972274e-16
326 2 -19.781756815797394 -19.898089 0.058166092101302524 7.937712492470014e-15 0 3.2173338067783184e-15
327 2 -23.450283635348274 -23.405474 0.022404817674136268 9.609381656298967e-16 0 3.108046227791779e-16
328 2 -4.653024676035037 -4.781324 0.06414966198248129 2.550130858007384e-14 0 7.572067972638763e-15
329 2 -18.67535879352914 -18.864936 0.09478860323543081 1.1701040968498854e-15 0 4.1402066959979794e-16
330 2 -17.534418108765703 -17.813086 0.13933394561714785 2.309724214262959e-16 0 7.632783294297951e-17
331 2 -11.048380148762785 -11.197201 0.07441042561860733 6.754757724254938e-15 0 2.288389385392738e-15
332 2 -23.684909655838823 -23.696705 0.0058976720805894445 5.667762650383236e-16 0 1.964574336543734e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.13347922265706 -19.075994 0.014371305664264256 1.2674587096836563e-14 0 2.8909866941056552e-15
334 4 -35.26070620807738 -34.873619 0.09677180201934554 1.9356336902258832e-15 0 4.519677456367906e-16
335 4 -43.93366453110218 -43.950003 0.0040846172244553 8.860752879714915e-16 0 2.0469737016526324e-16
336 4 -41.03690481092868 -40.991909 0.011248952732170636 3.702031330781809e-15 0 8.94647492662622e-16
337 4 -43.42242782737713 -43.453929 0.007875293155718666 3.444429536492223e-14 0 9.89272733691168e-15
338 4 -42.67380781365308 -42.686077 0.003067296586729995 1.6593612204935944e-15 0 3.524741262750375e-16
339 4 -33.58853811608821 -33.224653 0.09097127902205138 1.006462581706231e-15 0 1.9660199394403813e-16
340 4 -27.011636580625847 -26.862709 0.03723189515646208 8.171636482432781e-15 0 2.195515713251763e-15
341 4 -25.590091468792146 -25.519883 0.0175521171980364 1.0343986046296224e-15 0 2.301399811462564e-16
342 4 3.4418818051531552 3.463071 0.00529729871171114 2.1689862976731427e-14 0 5.2615665098136354e-15
343 4 -31.907218209141885 -31.59595 0.07781705228547153 7.670224571430037e-16 0 2.1047978175185259e-16
344 4 -45.06026254959207 -45.100466 0.010050862601982402 3.743471296378091e-15 0 9.82447663368852e-16
345 4 -46.03951744948016 -46.052258 0.003185137629960977 9.068473334874784e-16 0 2.0816681711721685e-16
346 4 -30.242968448077995 -30.001189 0.060444862019498835 1.8511417827596784e-16 0 4.2717565595928875e-17
347 4 -22.958084049413888 -22.8504 0.026921012353471774 5.968255550949702e-16 0 1.3010426069826053e-16
348 4 -9.129806457248064 -9.164691 0.008721135687983939 1.2718201397438407e-14 0 2.896409963722609e-15
349 4 -24.217621737913273 -24.150343 0.016819684478318386 1.3280189137908218e-15 0 2.6917125935573455e-16
350 4 -46.44757243313936 -46.426795 0.005194358284839495 2.1097432769115157e-15 0 5.608939238991676e-16
351 4 -28.620710201064252 -28.451145 0.04239130026606297 3.807935061595118e-15 0 1.0633132106289504e-15
352 4 40.315142241538865 40.341566 0.0066059396152837735 2.6988587583064673e-14 0 5.549690272536343e-15
353 4 19.512005124380416 19.617912 0.026476718904896224 4.953963129005879e-14 0 1.0630359936215605e-14
354 4 -27.063172312141294 -26.954384 0.02719707803532323 4.2746416544463365e-16 0 1.155036714421224e-16
355 4 -46.368171636184556 -46.323696 0.011118909046139436 4.462841737237832e-15 0 1.2819606487468604e-15
356 4 -45.872801325008396 -45.828947 0.010963581252099175 4.279559650962984e-15 0 1.2200888447703544e-15
357 4 -38.471378510755876 -38.16029 0.07777212768896824 1.6121247356992433e-15 0 3.804826823975797e-16
358 4 -33.067647342015434 -32.919741 0.03697658550385796 2.974136765539587e-14 0 8.431768015274935e-15
359 4 -41.34512954729189 -41.272675 0.018113636822972623 7.15720788941016e-15 0 2.0560132372657303e-15
360 4 -39.958286559381506 -39.753322 0.05124113984537715 3.4005674599510193e-15 0 8.738703457725505e-16
361 4 -37.66196898540187 -37.547435 0.028633496350467524 4.931756832922592e-15 0 1.3121014691419575e-15
362 4 -36.89708070510661 -36.52595 0.09278267627665215 1.3184309266582198e-15 0 2.859402529568437e-16
363 4 -45.03333642367108 -45.016087 0.004312355917770461 7.840566313642486e-16 0 1.9110870293677826e-16

387
examples/PACKAGES/pod/Ta/training_analysis.txt Normal file
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# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371853782 -754.220443 0.012209465853466384 7.735924630262842 8.398670476926332 0.114714864934009
2 64 -752.9893805923747 -753.865255 0.01368553761914626 8.849199829510292 9.134430544814492 0.12870920943656347
3 64 -753.3208522385504 -754.0221 0.010956996272650343 8.322448694328386 9.01726110188127 0.11543646599482565
4 64 -753.5955479883947 -754.279613 0.010688515806332788 7.708631391868176 8.381725091649153 0.1057752426431695
5 64 -753.0525448562033 -753.777209 0.011322877246822571 8.9021534668102 9.478314476700007 0.11903245171912928
6 64 -753.3492631130352 -754.048643 0.010927810733823762 7.810233098429243 8.465317937559755 0.11274191205855245
7 64 -753.6490826337418 -754.317603 0.01044563072278315 7.4448074310909815 8.127690490502268 0.10226834470575953
8 64 -753.3275351537199 -753.969161 0.010025403848127112 8.52920114642321 9.425464951766411 0.10637302981243228
9 64 -753.3951654822728 -754.141988 0.011669101839487439 8.169918016544585 8.821346913268911 0.11395803560443594
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256314366151 -631.019667 0.013073415492872047 15.431379746873649 16.625876002911852 0.2644440986508814
11 54 -632.2717821084213 -631.719595 0.01022568719298744 14.520227628814482 15.58666626272206 0.2234291996811578
12 54 -631.9433982243354 -631.386255 0.010317467117322057 15.21474240716259 15.923788831679882 0.22596574542189893
13 54 -633.0715327294877 -632.575826 0.009179754249771577 13.387222606753506 14.55977161807516 0.20468605687713443
14 54 -630.8934957303858 -630.450212 0.008208957970107686 16.552089412692144 16.963407263806737 0.23634113052517508
15 54 -632.0720278384713 -631.669379 0.007456459971689566 15.243544753003158 16.057573148572235 0.2277553205333692
16 54 -632.8026455532762 -632.431277 0.006877195431040188 14.211466388966027 14.698107183802986 0.20251384029797093
17 54 -631.6802090341056 -630.960068 0.013335945076029795 14.71234152255393 15.9907314848333 0.22814956095518693
18 54 -625.0384776742666 -623.378198 0.030745919893825482 23.402147672243643 24.67640432462571 0.349868273751879
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048146151 -555.899463 0.0014675378044823144 6.076723551396931 6.084617062577644 0.07097225751821024
20 48 -555.9513725502509 -555.922478 0.0006019697968942713 6.276808086243127 6.297071211051453 0.09304007987632448
21 48 -555.8352575532658 -555.800269 0.0007289281930387878 6.149373502765756 6.021098635803518 0.08156835300590887
22 48 -556.264633538131 -556.196151 0.0014267195443954013 5.0619719190107535 5.127955094071613 0.08671676430621715
23 48 -555.6280533723403 -555.488929 0.0028984244237572434 6.842691117932344 7.050223458554702 0.08140862125949523
24 48 -556.109623275952 -556.027926 0.0017020265823338339 5.657586133933669 5.611881174158804 0.07972132769456881
25 48 -556.0586145413539 -555.968399 0.0018794904448734921 5.876517196385777 5.9792171885302 0.07481336691893505
26 48 -556.0087786431831 -556.047132 0.0007990282670202001 5.749737350364931 5.544452585448 0.08230729198148418
27 48 -555.8257619395353 -555.747848 0.0016232070736516373 6.360724133209548 6.478925680043952 0.09531890253811613
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425804203 -23.689367 0.0029082870978989206 0.0006476690575065489 0.0006222748588847215 7.473202473167542e-06
29 2 -23.682831250911686 -23.689888 0.003528374544156776 0.0006432761410203517 0.0006166052221640683 7.127119895610507e-06
30 2 -23.682952614031493 -23.689996 0.003521692984254088 0.0009101925662596378 0.0008810425642385276 1.137156952558426e-05
31 2 -23.681098785478728 -23.690957 0.004929107260636556 1.0425659332049322e-06 0 4.159514878802316e-07
32 2 -23.679217057079928 -23.690521 0.005651971460036265 0.0006251577875112793 0.0005982273815197694 7.343256195143567e-06
33 2 -23.677874583372457 -23.69038 0.006252708313772004 0.0006209549791271468 0.0005925723584508478 7.867519726167648e-06
34 2 -23.684170458839812 -23.689202 0.0025157705800946673 0.0006510533126869045 0.000627936302502093 6.902838700729079e-06
35 2 -23.681714227171522 -23.690482 0.004383886414238702 0.0009007678977943496 0.0008640138887772579 1.2830084429857715e-05
36 2 -23.683028429438 -23.689902 0.003436785280999999 0.0006422803111387042 0.0006152154094299004 8.366792468633249e-06
37 2 -23.680657088637687 -23.690563 0.004952955681156723 0.0006308861563534924 0.0006038725030997851 7.233699596626228e-06
38 2 -23.683393925923532 -23.690207 0.0034065370382343474 0.0011163849179563546 0.001073697350280795 1.7428867338686962e-05
39 2 -23.683710082512825 -23.689285 0.0027874587435885445 0.000920185484248747 0.0008900134830439369 1.0813703883401434e-05
40 2 -23.68346034107277 -23.689768 0.0031538294636153097 0.0011184689767447097 0.0010802490453594485 1.5612628915528297e-05
41 2 -23.68226028418668 -23.68968 0.003709857906660119 0.0009056805302001959 0.0008680034562143172 1.294225778570613e-05
42 2 -23.68261525330227 -23.690074 0.003729373348864584 0.0014343132299812712 0.001373818765339883 2.364310297078403e-05
43 2 -23.6847112033199 -23.688108 0.0016983983400500335 0.0006578004784884138 0.0006336134468270066 7.710524795113091e-06
44 2 -23.684069319420885 -23.689241 0.0025858402895568844 0.0009210090528071258 0.0008880101350772974 1.1437392287608268e-05
45 2 -23.683864034230748 -23.68952 0.002827982884626934 0.0009167488406458258 0.0008860011286674525 1.0705796976735371e-05
46 2 -23.6852633314181 -23.686278 0.000507334290951178 0.0006658872985863428 0.0006406777661195993 8.368566237432363e-06
47 2 -23.67631317225787 -23.690097 0.006891913871065469 0.0008723081517661347 0.0008410160521654744 1.0770082784073142e-05
48 2 -23.678370717610786 -23.690811 0.0062201411946070095 0.0008799687105942461 0.0008500070587942196 1.0563635670809324e-05
49 2 -23.679834898420143 -23.690266 0.005215550789928969 0.0010902204296133922 0.0010443227470470994 1.8746534883044184e-05
50 2 -23.68211557122554 -23.690597 0.004240714387229616 0.0011040891213385932 0.0010508330029076933 2.1742363259529332e-05
51 2 -23.680523087778788 -23.690673 0.005074956110606266 0.0006301839819306729 0.0006038907185907066 7.62983475552646e-06
52 2 -23.681873678429074 -23.690551 0.0043386607854625225 0.0009009015545046141 0.0008590064027700842 1.4407737462938155e-05
53 2 -23.681933670401143 -23.690693 0.004379664799428085 0.0008999859733843508 0.00085901105930017 1.4706469331227884e-05
54 2 -23.680990770735228 -23.69021 0.004609614632386183 0.0008986014358616709 0.0008730051546239576 9.195531395664147e-06
55 2 -23.68428236221443 -23.688943 0.0023303188927847884 0.0009218653993257257 0.0008800306812833288 1.5750860585307216e-05
56 2 -23.678442500559818 -23.690136 0.005846749720090472 0.0006229280872416283 0.0005939966329870902 8.165007267874088e-06
57 2 -23.684959166089666 -23.687444 0.001242416955166803 0.0009334481687145867 0.0009030592450110901 1.2459660821235188e-05
58 2 -23.68365008780623 -23.689801 0.003075456096883755 0.0009146886841575375 0.0008740011441640107 1.3790679311215322e-05
59 2 -23.681502954558955 -23.690408 0.004452522720523433 8.676767996648099e-07 0 3.2406803556087857e-07
60 2 -23.681176989529693 -23.690362 0.004592505235153865 0.0006335685040138777 0.0006067503605272931 9.151646973925174e-06
61 2 -23.672313219332906 -23.688881 0.00828389033354604 0.0008552029607219069 0.000825005454527423 1.0602957468085701e-05
62 2 -23.679154318248155 -23.690515 0.005680340875922951 0.0015324336832490625 0.0014757797938717012 2.0299660375733616e-05
63 2 -23.677886527456028 -23.690551 0.006332236271985536 0.0006218059524654116 0.000599659903612039 7.059369051376628e-06
64 2 -23.683181776552686 -23.689487 0.003152611723656662 0.0006460132810166537 0.0006194384553771262 7.3065374772001214e-06
65 2 -23.683424324961774 -23.68986 0.003217837519112976 0.0009128387001252496 0.0008860124152629014 1.0063319575702869e-05
66 2 -23.68379589916166 -23.689288 0.0027460504191711976 0.0014501415497956578 0.0013964791441335596 1.6345800341779e-05
67 2 -23.677026792864332 -23.690457 0.006715103567833225 0.0006177094652510231 0.000593983164744591 6.846257369981527e-06
68 2 -23.675547120573388 -23.689792 0.007122439713306505 0.0008684321320280028 0.0008340587509282545 1.3708587958684348e-05
69 2 -23.675858694056963 -23.690006 0.00707365297151874 0.0006135944907633817 0.0005897694464788762 7.837786629726392e-06
70 2 -23.67775880831498 -23.690571 0.006406095842509174 0.000619749878792394 0.0005939781140749213 7.168261982104565e-06
71 2 -23.68271900058587 -23.690213 0.0037469997070651573 0.0011105542692778426 0.0010843154522554772 1.0715205956904046e-05
72 2 -23.6787257525056 -23.690617 0.005945623747200202 0.0006240186385373357 0.000602468256425183 6.387200786688067e-06
73 2 -23.682334352284837 -23.689761 0.0037133238575819405 0.0009081453888846784 0.0008790688255193674 1.1766127676131143e-05
74 2 -23.676752401306917 -23.69027 0.006758799346542332 7.176913936673497e-07 0 2.1257441150130535e-07
75 2 -23.681665763437756 -23.690599 0.004466618281121271 0.0006366113361985625 0.0006137752031485143 6.341503451256041e-06
76 2 -23.67999715895088 -23.69061 0.005306420524560096 9.682976198961226e-07 0 3.952489764472821e-07
77 2 -23.680105354357543 -23.690603 0.005248822821227961 0.0008909316169494905 0.0008590331774733733 1.2098381651645955e-05
78 2 -23.684906304079416 -23.687908 0.001500847960292262 0.0009326791295484206 0.0009010105437784844 1.1591747998648958e-05
79 2 -23.67952847039537 -23.690688 0.005579764802316589 0.0008876851811390706 0.0008470064934816027 1.3731786261699482e-05
80 2 -23.683179410654887 -23.689988 0.0034042946725563183 0.0006441846338689927 0.0006194465271514563 7.196142220998866e-06
81 2 -23.6832376788029 -23.689613 0.003187660598550579 0.0009115392599695954 0.0008740732234773012 1.494789710965014e-05
82 2 -23.681832361585148 -23.690678 0.004422819207425377 0.0006364078256159706 0.000612375701673409 7.224857457062571e-06
83 2 -23.681980869059487 -23.69017 0.004094565470255773 0.0009027683580794159 0.0008750051428420292 9.384207597688872e-06
84 2 -23.684851886139725 -23.687892 0.001520056930138125 0.0011405066748338736 0.0011120701416727273 1.1609332340868555e-05
85 2 -23.682730047830812 -23.690132 0.0037009760845929662 0.0009071538250040195 0.0008680184329840007 1.4544154411866956e-05
86 2 -23.68019960460507 -23.690843 0.0053216976974663766 0.0006294962235818713 0.0006081134762525825 5.6732002003337725e-06
87 2 -23.679598831905007 -23.690598 0.005499584047496953 0.0012573990114262278 0.0012176748334428202 1.1962458208863267e-05
88 2 -23.678714550581322 -23.690656 0.005970724709339237 0.0006241805657005169 0.0006024765555604633 6.895065972118984e-06
89 2 -23.678868845495533 -23.690254 0.005692577252233377 0.0010830560533541763 0.0010434960469498675 1.6155317697311774e-05
90 2 -23.679636012438248 -23.690694 0.005528993780876235 0.0006263875526525521 0.0006010740387007244 7.903535203621485e-06
91 2 -23.682043199510158 -23.690097 0.004026900244921805 0.0009027574325805869 0.0008730234819293235 1.1234807370313128e-05
92 2 -23.6847790306553 -23.688402 0.001811484672350261 0.0006565952378748 0.0006321803540129985 7.524678063361639e-06
93 2 -23.684267663719595 -23.688669 0.0022006681402029216 0.0011318841014339204 0.0010924742559895863 1.60889638710412e-05
94 2 -23.680195826959494 -23.690538 0.005171086520252999 0.0008909214325167084 0.0008610145178799253 1.0067268182318363e-05
95 2 -23.682919676347353 -23.689722 0.003401161826323218 0.0006455663953425325 0.0006251287867311823 7.04646233750025e-06
96 2 -23.678972792210132 -23.690581 0.005804103894934798 7.440743943177466e-07 0 2.3516678419399986e-07
97 2 -23.684102154473024 -23.688755 0.0023264227634882673 0.0006510215377342718 0.0006251143895320279 8.030694667031313e-06
98 2 -23.673697689358615 -23.689312 0.007807155320692871 0.0008603704957619515 0.0008290597083443387 1.2755092471682056e-05
99 2 -23.68490808051427 -23.687388 0.0012399597428647269 0.0011442489152301695 0.0011202374748239769 9.804222250187522e-06
100 2 -23.68176512082096 -23.690664 0.004449439589521376 0.0006357549958893997 0.000610940258945177 6.039080706677652e-06
101 2 -23.674525358277364 -23.68941 0.007442320861317242 0.0006109707412617748 0.0005883553348105209 7.479342696974724e-06
102 2 -23.683232527574585 -23.690035 0.0034012362127082696 0.0009114851137381917 0.0008810062428836699 1.0600378445901494e-05
103 2 -23.67586856723518 -23.690015 0.007073216382408987 0.0008691580457881555 0.0008450195264016091 9.413573482951253e-06
104 2 -23.67858055953176 -23.690752 0.006085720234120018 0.0006235473984979932 0.0005996415596004001 6.797600751980953e-06
105 2 -23.68299431808294 -23.689825 0.003415340958529356 0.0009121092546039354 0.0008800215906442294 1.1017203877696302e-05
106 2 -23.678780424069025 -23.690562 0.005890787965487476 0.0008835102770580916 0.0008560011682235019 9.575573245607858e-06
107 2 -23.67876249868857 -23.690622 0.005929750655715438 0.0008821088548762503 0.000839001787840765 1.48415390040689e-05
108 2 -23.684361396191893 -23.688764 0.00220130190405321 0.0009237282452001256 0.0008910185183260783 1.2094602390409965e-05
109 2 -23.68342408843754 -23.690011 0.003293455781228971 0.0006455203490712366 0.000619428769109088 6.98902383147215e-06
110 2 -23.684779721177797 -23.687696 0.001458139411100845 0.0011417974154142442 0.0010875899962761704 2.2136531399503956e-05
111 2 -23.679797456149714 -23.691019 0.005610771925143254 0.0008874593615493891 0.0008540035128733372 1.1308578700211587e-05
112 2 -23.68441734129078 -23.689025 0.0023038293546111532 6.714174531216942e-07 0 2.644761310688533e-07
113 2 -23.682105456196926 -23.689952 0.003923271901538072 7.375812110707055e-07 0 2.87710102724236e-07
114 2 -23.679373421120896 -23.69061 0.00561828943955156 0.0008858347639410609 0.0008580011655003739 9.722681997406009e-06
115 2 -23.681010184443366 -23.690595 0.004792407778316132 0.0008941992386185987 0.0008680069124148724 9.370871074876448e-06
116 2 -23.677454858808662 -23.690231 0.006388070595669149 0.0006184384206544343 0.0005925892337867774 8.312416647876752e-06
117 2 -23.67811452104019 -23.690469 0.006177239479905339 0.0008788046635197923 0.0008500294112558695 1.13528920008142e-05
118 2 -23.682809722901496 -23.690482 0.0038361385492517996 0.000906455897974062 0.0008740102974221756 1.1795188169640625e-05
119 2 -23.674450464338605 -23.689613 0.007581267830698124 0.0008635816751912604 0.0008320192305469868 1.1873610616731941e-05
120 2 -23.685032339913484 -23.687426 0.0011968300432574352 0.0011440058777208626 0.0010957773496472721 1.9704964692617835e-05
121 2 -23.683041229800374 -23.689562 0.003260385099812524 0.0006464166252538065 0.0006265237425668717 6.301725108037472e-06
122 2 -23.681364260768596 -23.6904 0.004517869615701997 4.267895447970875e-07 0 1.7302665401436787e-07
123 2 -23.678449205355076 -23.690561 0.00605589732246159 0.0006225017987169788 0.0005982273815197696 6.582395388638133e-06
124 2 -23.67294009971627 -23.689107 0.00808345014186429 0.0008575379640315199 0.0008180073349304395 1.3916025721162247e-05
125 2 -23.68125436283542 -23.690145 0.004445318582289914 0.0008995456402424387 0.0008740766556772925 1.0851089358157553e-05
126 2 -23.677795566853113 -23.690482 0.006343216573442945 0.0006205800330956637 0.0005939983164959308 8.129410267559615e-06
127 2 -23.68320022571067 -23.689864 0.0033318871446645915 0.000912888743842689 0.0008860124152629013 9.977733316180838e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.44941937872056 -46.437936 0.0028708446801406495 0.0007059505093530588 0.0012659494460680492 0.00015753512156557912
129 4 -46.45314527726263 -46.438504 0.0036603193156565794 0.0007168985652315287 0.0014925494966666934 0.00020422649069531962
130 4 -46.446820762459716 -46.436378 0.0026106906149294673 0.00048609813081722865 0.0008105923759819111 0.00011091933002344791
131 4 -46.45355378635659 -46.441551 0.0030006965891491433 0.0008594099410629726 0.0012836751925623551 0.00012412472745202885
132 4 -46.42401968283622 -46.416957 0.0017656707090552004 0.0007451662152620864 0.0011861458594962088 0.0001212780566148709
133 4 -46.45075505310583 -46.440495 0.0025650132764578615 0.0007246800397292973 0.001212440514004708 0.00011294088275923271
134 4 -46.45010223114158 -46.437972 0.003032557785394019 0.0011124126163916995 0.0023582264522305743 0.00031785391799254694
135 4 -46.46241820874567 -46.44586 0.00413955218641604 0.0010738118233089818 0.0020339498518891753 0.0002714150933039665
136 4 -46.44739559025072 -46.435744 0.0029128975626804277 0.0008366669199105716 0.0016908494906407252 0.0002714270245985429
137 4 -46.45234519509076 -46.438209 0.0035340487726891467 0.0007011638099237342 0.0011600499989224602 0.00011030104443777334
138 4 -46.43639519905846 -46.42629 0.0025262997646144925 0.00048298895381732813 0.0005297018029042378 1.4969276570444793e-05
139 4 -46.45463652220363 -46.443301 0.002833880550907608 0.0008550496577040495 0.0018184215682838787 0.00024050388704258702
140 4 -46.45132385747273 -46.439002 0.003080464368181879 0.0009776437625326245 0.00141697353539154 0.00011509877838582977
141 4 -46.44219404559208 -46.432438 0.0024390113980210515 0.0008916562218139887 0.0010104691979471716 5.904351916533974e-05
142 4 -46.41838031959508 -46.412654 0.0014315798987691863 0.0010993862641523174 0.0018019597664764885 0.00019133118809438847
143 4 -46.455923399146016 -46.443231 0.0031730997865047073 0.0006931717438913285 0.0016915909671075926 0.00021075721251594183
144 4 -46.44135996992135 -46.431513 0.002461742480337037 0.001144597140613805 0.001680544852123858 0.00013452706590288683
145 4 -46.44453730602633 -46.435608 0.002232326506581117 0.0007081471825733695 0.0009593039143045338 5.897538290688792e-05
146 4 -46.45126272012919 -46.437689 0.003393430032298639 0.0007229338595568728 0.00121770850370686 0.00014247445190908453
147 4 -46.43749637352618 -46.428447 0.0022623433815454064 0.0008678647558151375 0.002060081551783812 0.0003087196344798042
148 4 -46.44290243871841 -46.432255 0.002661859679603751 0.0005285309457044271 0.0006274201144368897 5.6467895796602444e-05
149 4 -46.454799081733036 -46.442315 0.003121020433258792 0.0008613398187056977 0.002424436841825334 0.0004118852718696386
150 4 -46.44914733827529 -46.436613 0.0031335845688218456 0.00048299355521822266 0.0005321240456885968 3.906904256289469e-05
151 4 -46.440897049876256 -46.430825 0.002518012469064246 0.0007516389891516238 0.0013999871427981042 0.0001679984917488959
152 4 -46.44330901228092 -46.43312 0.002547253070229516 0.0004849740513635631 0.0007272771136231361 6.331929280052143e-05
153 4 -46.445140506357035 -46.434347 0.002698376589258089 0.000711985115374429 0.0012844516339668068 0.0001587305579570901
154 4 -46.43963781193858 -46.430573 0.0022662029846447496 0.000725789904182991 0.0013157461761297276 0.00014305890499312224
155 4 -46.46201463783547 -46.445665 0.004087409458868763 0.0008319923188354988 0.0018078915896701322 0.00027299948587142844
156 4 -46.447343662939616 -46.435898 0.0028614157349036162 0.0007089367247853923 0.0018693009388538807 0.00026559356856093765
157 4 -46.452762489666675 -46.442107 0.0026638724166687666 0.0005069910778648213 0.0006020930160697763 3.205203878962362e-05
158 4 -46.44683257332885 -46.434432 0.0031001433322117578 0.0008347024736394973 0.001092982159049268 9.517247907394224e-05
159 4 -46.45030335014523 -46.436308 0.0034988375363074198 0.0009913871288173381 0.0018391508910364043 0.00024912330107786784
160 4 -46.43241704398796 -46.423938 0.002119760996990294 0.0007728067964463734 0.001463463016273387 0.00019917724534757012
161 4 -46.436964246947866 -46.428115 0.0022123117369670098 0.0005387066298734451 0.0008584497655658133 9.33592334411236e-05
162 4 -46.43547574968941 -46.4269 0.0021439374223515273 0.0010053604469062818 0.001845719913746395 0.0002452373939272207
163 4 -46.431850118141206 -46.421142 0.00267702953530069 0.0009126886613010051 0.0013091501059847952 9.422144914248337e-05
164 4 -46.4410279310167 -46.432233 0.002198732754175481 0.0006930676508456445 0.0007253109677924358 2.4465462695652822e-05
165 4 -46.44092669807836 -46.429408 0.002879674519588704 0.0007160453821843352 0.0010683276650915673 9.398920653528773e-05
166 4 -46.45969531364527 -46.445145 0.0036375784113182874 0.0008295265329869923 0.0017760382878755743 0.00024241817410560344
167 4 -46.445788311883284 -46.435868 0.0024800779708211707 0.0010031418824373963 0.0023760747042128115 0.0003903232534230191
168 4 -46.45154490010854 -46.439663 0.0029704750271335456 0.00047549471524190175 0.0011194034125372317 0.00011583612325905114
169 4 -46.4360653270856 -46.428287 0.0019445817714007774 0.001032677541994946 0.001277000391542618 7.062829648568476e-05
170 4 -46.43233195768488 -46.424584 0.0019369894212193373 0.0005466185649061254 0.0008032957114288611 5.9045562803005854e-05
171 4 -46.41876087510773 -46.413045 0.0014289687769331039 0.0008981113380096822 0.001248322073825501 7.40204785350288e-05
172 4 -46.445926303210655 -46.436994 0.002233075802664075 0.0008463264367583727 0.0013319391878010044 0.0001692945067646593
173 4 -46.457346206488836 -46.443604 0.0034355516222088767 0.0007005851472252305 0.0011770463032523403 0.00012299374614181886
174 4 -46.453126827286084 -46.439718 0.003352206821521264 6.681200703637259e-07 0 1.773821412110402e-07
175 4 -46.44918479601608 -46.435527 0.0034144490040191044 0.0008657925407324405 0.0009338393866184911 5.6362022090418084e-05
176 4 -46.4451418758807 -46.434787 0.002588718970175208 0.0008849577310752714 0.0011732919500277842 7.007852087103599e-05
177 4 -46.44785120126871 -46.434929 0.003230550317178782 0.0010024999527424232 0.0013494917561808224 8.897716477628578e-05
178 4 -46.436680633514754 -46.426499 0.0025454083786886628 0.0009092113638604698 0.0012489379488189155 9.236935201506714e-05
179 4 -46.44928974408873 -46.437025 0.003066186022183004 0.0006791254304455454 0.0009384188830154686 7.462556066595409e-05
180 4 -46.438797914544615 -46.428937 0.002465228636154393 0.0008989419092330341 0.0012863529842154521 0.00010919795176540644
181 4 -46.45410745956173 -46.442516 0.0028978648904338655 0.0005036271274322671 0.0009485546900416443 0.00014198169500005762
182 4 -46.440549999745286 -46.428736 0.0029534999363214354 0.0007535697003514838 0.001424321592899581 0.0001692032840505507
183 4 -46.44425960577307 -46.433359 0.0027251514432666823 0.0008908886311092941 0.001276381604380132 0.00010374432055790412
184 4 -46.452570815063844 -46.438799 0.003442953765960155 0.0006854672591576055 0.0008186940820599596 3.6932766817061086e-05
185 4 -46.454766566033534 -46.441993 0.00319339150838438 0.0007001708812796562 0.001887735150914979 0.0002673183600127047
186 4 -46.44945544695282 -46.439033 0.002605611738204061 0.0006781466104053541 0.0008215680130092699 5.231575827668253e-05
187 4 -46.44853153734316 -46.436967 0.002891134335788692 0.0008575232944723087 0.0014823235139469384 0.00018091399536832693
188 4 -46.43754325083877 -46.427245 0.00257456270969314 0.0008765266292895093 0.0012938856209109056 0.00010153953127998901
189 4 -46.451301929062524 -46.438046 0.0033139822656309548 0.0009900586718377979 0.0016272885423304622 0.00017530798566963072
190 4 -46.428065668097005 -46.420083 0.0019956670242518015 0.0011576950573623792 0.002395244872659161 0.0003659906456449083
191 4 -46.460594986770694 -46.445247 0.0038369966926730115 0.0006869039162209649 0.0012193309640946546 0.0001280837572153043
192 4 -46.459025784879856 -46.446044 0.00324544621996381 0.0006819062204790695 0.0013053290772828128 0.00014055077370925674
193 4 -46.44720762646 -46.434472 0.0031839066149998985 0.000703325027496004 0.0008323340675474 6.714689628753624e-05
194 4 -46.4564774754424 -46.44458 0.002974368860598986 0.0004969728995072308 0.0009744208536356352 8.595927172089846e-05
195 4 -46.45401291564642 -46.441776 0.003059228911606482 0.000861251202867275 0.0013392318693937952 0.00013998143795157473
196 4 -46.449301852675696 -46.436389 0.0032282131689242988 0.0010034770587335766 0.0017867411676009484 0.00020411915732236767
197 4 -46.459861895466666 -46.446416 0.003361473866666742 0.0004885941605134905 0.0006588778338963909 6.598253791307262e-05
198 4 -46.46570340055164 -46.449806 0.003974350137909255 0.0009395124087401962 0.002135055034419488 0.0003147147501685208
199 4 -46.43461846524494 -46.427189 0.0018573663112348981 0.0007681988521843655 0.0010507882755341346 7.240029765911884e-05
200 4 -46.4361601245498 -46.427857 0.0020757811374494395 0.0007642483624766904 0.001487666629322578 0.00018340351336507753
201 4 -46.45574260502717 -46.44004 0.00392565125679134 0.0005000785442638731 0.0007572027469575109 5.818590206663372e-05
202 4 -46.44835282551594 -46.437214 0.0027847063789856463 0.0007072954126736031 0.001505586264549461 0.00018004417751867326
203 4 -46.43161552113925 -46.422628 0.002246880284811681 0.0007344705971391656 0.0016017134575197897 0.0002616141507451773
204 4 -46.45731094723828 -46.443535 0.003443986809569921 0.0009771773398579032 0.0015903043733826552 0.0001702045867479129
205 4 -46.45140865795848 -46.439922 0.0028716644896196186 0.0008658041834227779 0.0015304933845005665 0.00015364490131965702
206 4 -46.44956962768978 -46.437675 0.0029736569224461107 0.0011194423008820055 0.002440246094147064 0.00040760051092012477
207 4 -46.45838297647705 -46.445558 0.0032062441192621804 0.0006753640372224372 0.0011339241597214515 0.00012024341142679977
208 4 -46.45126804210308 -46.439106 0.003040510525769591 0.0009894135790162442 0.0018307310015400948 0.0002463350405111014
209 4 -46.458247107837565 -46.443073 0.0037935269593916132 0.0004749402892948086 0.0005766870901971016 2.881139758142653e-05
210 4 -46.45358101671955 -46.4397 0.0034702541798878883 0.0006954516181031132 0.0012041744059728225 0.00011613050999842721
211 4 -46.44815606066074 -46.436374 0.002945515165185597 0.0007321360069322231 0.0014616565944160756 0.0002287561869261484
212 4 -46.43662351945113 -46.426557 0.002516629862782338 0.0007296579856106855 0.0013596242127882248 0.00012567024638416606
213 4 -46.44481234115618 -46.434009 0.002700835289044079 0.0008676630870714368 0.0013911311943882213 0.00015482957169477352
214 4 -46.44728684776157 -46.436262 0.002756211940392106 0.0011124531960873772 0.002503347159304918 0.00032180781094066907
215 4 -46.444096072446236 -46.434505 0.0023977681115585625 0.0008656176950191716 0.0010416371729157902 5.025623071090395e-05
216 4 -46.450927455215435 -46.438768 0.0030398638038580117 0.00084535937011487 0.0010982850267576263 8.72290084650894e-05
217 4 -46.45107993492005 -46.440254 0.0027064837300123656 0.00048824858779961296 0.000606989291503565 5.8412979029187855e-05
218 4 -46.43457247575565 -46.42286 0.0029281189389127604 0.0004966701653431384 0.0007365242697969973 7.580604775668534e-05
219 4 -46.426038524125595 -46.418078 0.0019901310313983345 0.0010489724727230734 0.002028412186908765 0.00024818607625163853
220 4 -46.453423171338606 -46.440513 0.003227542834650876 0.0006995827537703903 0.0011581899671470135 0.0001378524605254365
221 4 -46.415754937581546 -46.409824 0.0014827343953864869 0.0007527977963207443 0.0017595738120351758 0.00023929190418171275
222 4 -46.454925837777694 -46.440329 0.0036492094444238177 0.0005005573408940814 0.0009534044262536227 0.00010692991305771847
223 4 -46.44997363401166 -46.43773 0.003060908502915183 0.0006817503143862983 0.0009261803280139349 7.40659430100787e-05
224 4 -46.42531398604783 -46.416525 0.002197246511958184 0.0005574123978254611 0.0007573664898845208 5.99908419770276e-05
225 4 -46.45383418813824 -46.440293 0.003385297034560253 0.0006952778549352195 0.0007725386721711737 1.896791164411011e-05
226 4 -46.45276775274774 -46.43839 0.003594438186935278 0.0005074067272337814 0.0005612022808221648 1.704850131207158e-05
227 4 -46.45371472589327 -46.438916 0.003699681473317895 0.0006927906684878858 0.0016508785539826967 0.0002160841247030314
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.73944827046444 -279.068761 0.013721363730648287 2.284609682235982 1.7563531607236627 0.04751025184689972
229 24 -279.9014792219848 -279.784296 0.004882634249367375 0.9481136411394577 0.9057668890923312 0.024091449679788365
230 24 -279.9930345891631 -279.901657 0.003807399548461395 0.2793975891445666 0.0015659463592345684 0.011278222232931323
231 24 -279.6325452301717 -279.584238 0.002012801257151864 1.573381643782834 1.0355722476061242 0.05514579597298249
232 24 -279.9014816689109 -279.784283 0.0048832778712863956 0.9481032714151151 0.905639618850677 0.0241204255955371
233 24 -279.18080125454406 -279.302158 0.0050565310606648 2.389118818214696 1.77196513720784 0.06278114739099598
234 24 -279.5890685971749 -279.55564 0.0013928582156215914 1.9510647792617624 1.4056265063522388 0.05372915542547226
235 24 -279.01008912645176 -279.246939 0.009868744731176568 1.5761033493950665 0.48139641510505654 0.08186316512738649
236 24 -279.18080522782225 -279.302157 0.0050563238407406175 2.389116645440878 1.7719533466996242 0.062781609099078
237 24 -279.01023755515604 -279.246935 0.009862393535165381 1.5752856658331975 0.4809484797522494 0.08192552351664523
238 24 -279.99300017106555 -279.896025 0.0040406321277307216 0.28072677923869865 0.010605498385271668 0.01126087014359526
239 24 -279.63280515402624 -279.584237 0.0020236730844279314 1.5722786840757697 1.035836120943849 0.05511223684629138
240 24 -278.86075008497517 -279.124427 0.01098653812603582 2.3852747024917913 1.8095458871694858 0.06238817039355429
241 24 -279.29190592145324 -279.379366 0.003644169939448716 1.7789672469233575 0.898269270570913 0.07654340660959771
242 24 -279.29184906902077 -279.37937 0.003646705457467666 1.7789303237829077 0.8980813549985325 0.07655044283557297
243 24 -278.8607478353279 -279.124427 0.010986631861338006 2.385274253324935 1.8095233743624317 0.062384033834580924
244 24 -279.9930345892 -279.901657 0.003807399550000904 0.27939758729747727 0.001570374477632644 0.011277603480650274
245 24 -279.9061139372087 -279.79264 0.00472808071702957 0.8363547143523153 0.8392614851641887 0.02424521243692586
246 24 -279.99300017102865 -279.896025 0.004040632126193581 0.28072678109787025 0.010602432928342438 0.01126132375362434
247 24 -278.89696994030174 -279.206496 0.012896919154094633 1.3891331744502853 0.005326518562813801 0.06646589314399114
248 24 -279.58907303449377 -279.55564 0.0013930431039076059 1.9510568931786239 1.4056318995939159 0.053728278837859904
249 24 -279.9061247417884 -279.79264 0.004728530907849897 0.8363685587295326 0.8392625707893806 0.02424752407627393
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.14502194853185 -345.175835 0.0010271017156052646 2.717319476824095 1.0573953217004513 0.1392038595292065
251 30 -346.822218546531 -346.361714 0.015350151551033756 1.6322373352286093 1.2202849393785045 0.1010630791145077
252 30 -346.3071027476847 -345.795524 0.017052624922824104 2.436246612033282 2.112860875265572 0.11715933836553331
253 30 -344.8860137194126 -345.164602 0.009286276019580934 3.3147787479714315 1.765832198707454 0.15759677382397888
254 30 -346.96761300498264 -346.593523 0.012469666832754456 1.3282251105023455 0.011488671289579136 0.08673364950695144
255 30 -346.7947214910319 -346.396186 0.013284516367730249 1.7437079167805496 0.9954683928312341 0.09785709674397366
256 30 -345.0963509031689 -345.319406 0.00743516989437012 3.755126497625999 1.7720408520962492 0.1804899146037528
257 30 -345.6488033700897 -345.594794 0.0018003123363238653 3.429960164643669 1.516014156909493 0.16692725103593453
258 30 -346.28571888467263 -345.98566 0.010001962822421244 2.7076655837107313 1.4062522652198646 0.135567347411748
259 30 -345.7073698327659 -345.383994 0.010779194425530629 2.4642377548424776 0.9635743079908264 0.13377912502470488
260 30 -346.9672413365564 -346.582564 0.01282257788521406 1.3289965988199346 0.012674058702720292 0.08673654678925857
261 30 -345.33208215304086 -345.452139 0.004001894898637678 4.516038333230862 2.7877194059915715 0.1519621192506978
262 30 -346.9676198312416 -346.593523 0.012469894374720524 1.3282094221544913 0.011488340001932391 0.08673288136345242
263 30 -345.59470132122846 -345.281949 0.010425077374281954 2.9241150003227485 1.8731426858085318 0.13002077587070518
264 30 -346.15834588758946 -345.928661 0.007656162919649508 3.427695963935868 2.1008744724980595 0.13299941632623033
265 30 -344.68524677184683 -345.111657 0.0142136742717715 4.880436572199185 3.3580683192526024 0.15177996911360728
266 30 -346.81494160488836 -346.367123 0.014927286829612285 1.700993863457331 1.3357971308825305 0.10138601813770554
267 30 -346.967191298621 -346.582565 0.012820876620700498 1.3289846718513174 0.012547437347920888 0.08673752845668745
268 30 -344.52988158862047 -344.91356 0.012789280379318294 4.310110648931034 3.4418344030629946 0.12938520008205442
269 30 -346.3482193239157 -345.836703 0.017050544130523804 2.178096000387873 1.6087691475914125 0.11778997887548294
270 30 -344.9148119312912 -344.984307 0.002316502290293935 3.5198661233618043 2.542628781803588 0.12205494113243673
271 30 -346.78546252572977 -346.393931 0.01305105085765869 1.9419773131778548 1.211680725041048 0.09899560024024241
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800679725 -1105.601723 0.0085734293202745 31.159377199085785 31.398538862958276 0.5823254415310052
273 100 -1098.9963437808922 -1099.673012 0.006766682191077962 34.32632757627917 32.03167217885341 0.6352150957734753
274 100 -1123.749900840527 -1121.31506 0.024348408405271586 23.698932659723027 20.81076453205443 0.4839981398099895
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004549928 -279.911828 0.0033821856246992374 0.280727049800968 0.00275309353273731 0.011629153160687338
276 48 -551.0944516252725 -555.359452 0.08885417447348942 6.53104866206033 0.003020630397781231 0.1946214802399864
277 40 -458.20934174017617 -459.216162 0.025170506495595647 5.60400197246361 5.046136400330455 0.10969248591387186
278 40 -459.85692744076886 -461.144076 0.032178713980778186 2.6878486009660265 0.005582740008275506 0.0816426044701213
279 24 -279.8962710178942 -279.635146 0.010880209078924471 1.236335026588155 1.2887998367287297 0.008642248441666337
280 30 -346.96761340657605 -346.592525 0.012502946885867535 1.3282243225935144 0.008446203407448815 0.0866775190124732
281 30 -345.887696849493 -345.744506 0.004773028316433662 3.991628190688732 3.1249613669778387 0.08608541879444793
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818501271 -66.990732 0.06542797687341029 6.801145608051566e-15 0 1.2206670859290132e-15
283 8 -72.67688677824441 -72.957807 0.03511502771944919 1.6042585960720658e-14 0 2.825575421786889e-15
284 8 -94.20689135210205 -94.145745 0.0076432940127553195 7.362970953408469e-15 0 1.249458104039423e-15
285 8 -94.43959930811621 -94.554682 0.014385336485473132 8.900848752588442e-15 0 1.3363431549369518e-15
286 8 -79.39843481019525 -79.438363 0.004991023725592569 1.2288075954247768e-14 0 1.8916436704078756e-15
287 8 -69.3888164915447 -69.627817 0.029875063556911385 5.122265750927228e-15 0 8.037913506083368e-16
288 8 -83.05446756035616 -82.604907 0.05619507004452018 5.7116191283369105e-15 0 8.813840860858827e-16
289 8 14.369139622181944 14.89048 0.06516754722725704 5.803513973423808e-14 0 9.85384372477934e-15
290 8 -94.13370638705163 -94.367599 0.02923657661854584 2.490648338594209e-14 0 3.326022934929472e-15
291 8 -89.38604869734255 -89.248227 0.017227712167818154 6.528058317677977e-15 0 1.0909965060997469e-15
292 8 -87.49613314608754 -87.211997 0.035517018260943445 7.903520474470849e-15 0 1.3340023530261647e-15
293 8 -93.42132542050786 -93.66897 0.030955572436518253 2.8402044483598306e-15 0 4.741888306939334e-16
294 8 -8.052202006771122 -7.989166 0.00787950084639022 9.163353038139132e-14 0 1.528037724202296e-14
295 8 -85.37693467025872 -84.982834 0.049262583782340386 2.4326068806812505e-15 0 3.823619661632212e-16
296 8 -92.37316599700875 -92.536373 0.020400875373905336 2.21579051057649e-14 0 3.1888554297143656e-15
297 8 -26.571488014888637 -26.77612 0.025578998138920284 6.003085774325312e-14 0 9.609366367245899e-15
298 8 -77.90862143904661 -77.544107 0.04556430488082697 3.70549491915855e-15 0 5.971424165325997e-16
299 8 -80.5555942148275 -80.114217 0.05517215185343716 5.7337583889238555e-15 0 9.986224810039819e-16
300 8 -41.834807379543456 -42.143041 0.0385292025570676 3.2009704768394405e-14 0 4.7385694196117464e-15
301 8 -91.02064652138257 -91.040671 0.0025030598271786886 8.475094113824442e-15 0 1.4233406120389702e-15
302 8 -84.76860696581004 -84.499231 0.03367199572625523 2.9018645064948354e-14 0 5.543959388787378e-15
303 8 -60.712306613625415 -61.825173 0.13910829829682303 1.2563600912318466e-14 0 2.270680749908808e-15
304 8 -91.58119533710227 -91.156873 0.053040292137783496 4.292741237734399e-15 0 7.367515162763164e-16
305 8 -54.28632784792794 -54.658744 0.04655201900900696 9.424055819159943e-14 0 1.6571237591975537e-14
306 8 -72.29250987769313 -72.277255 0.0019068597116422836 2.3160712496065966e-15 0 3.281337875027379e-16
307 8 -75.14362522608917 -74.923334 0.027536403261146702 2.91455536949754e-15 0 5.095750210681871e-16
308 8 -64.41770167117261 -64.798066 0.04754554110342468 1.1202090445418775e-14 0 1.7963061593739837e-15
309 8 -93.30049446964959 -93.048342 0.03151905870619842 9.593422029667015e-15 0 1.495139500985139e-15
310 8 -63.56337379599067 -64.38702 0.10295577550116697 4.429561707791699e-15 0 7.381609791005476e-16
311 8 -88.81213089771649 -88.352871 0.05740748721456157 8.940427579651205e-15 0 1.527893841538989e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524053194 -16.763625 0.18720487973403088 7.212445341068398e-16 0 2.613650037138389e-16
313 2 16.19624648471351 16.314145 0.058949257643245545 4.770220006833083e-14 0 1.654868371966008e-14
314 2 -21.24230444839375 -21.209071 0.01661672419687399 1.4088735007298773e-15 0 4.891930925945416e-16
315 2 -15.805603049634513 -15.780524 0.01253952481725662 1.6618012023852356e-14 0 6.47554203545934e-15
316 2 -19.055415658303342 -19.002205 0.026605329151671242 5.284937027863824e-15 0 1.633089827873816e-15
317 2 -22.674158243406517 -22.620568 0.02679512170325893 2.410743910120468e-15 0 9.3443771239284e-16
318 2 4.042473604021234 4.096885 0.027205697989383104 1.8788373460281422e-14 0 5.765064351829589e-15
319 2 56.21038668004959 56.26276 0.026186659975206084 6.69836993011997e-14 0 2.4584113442797782e-14
320 2 -22.558104169955715 -22.585113 0.013504415022142169 3.602041247104918e-15 0 1.4594806844551538e-15
321 2 -21.759976411849074 -21.795501 0.017762294075463814 1.6962721883337387e-15 0 6.152485928131076e-16
322 2 33.307627448681714 33.110078 0.09877472434085632 5.212015930496701e-14 0 1.6449226240370745e-14
323 2 -20.82156898289702 -20.885998 0.03221450855149044 1.1634189120498898e-15 0 3.191891195797325e-16
324 2 -23.55238606016479 -23.601336 0.02447496991760545 2.20945879691733e-15 0 6.805627386872551e-16
325 2 -23.17147421672979 -23.207313 0.01791939163510392 9.951889266188182e-16 0 3.681503340751665e-16
326 2 -19.78175681489584 -19.898089 0.05816609255207972 2.6731948050328094e-15 0 1.0269562977782698e-15
327 2 -23.450283635780032 -23.405474 0.02240481789001514 9.389406149330998e-16 0 2.772666355769597e-16
328 2 -4.653024677408736 -4.781324 0.06414966129563204 2.6712528201546363e-14 0 7.500944310123714e-15
329 2 -18.67535879293559 -18.864936 0.09478860353220497 4.933939044724272e-16 0 1.6653345369377348e-16
330 2 -17.53441810862293 -17.813086 0.1393339456885343 6.158048441266492e-16 0 2.2898349882893854e-16
331 2 -11.048380151575842 -11.197201 0.07441042421207911 4.5358680222185266e-15 0 1.4187146827696988e-15
332 2 -23.68490965592893 -23.696705 0.005897672035535706 1.743783263898602e-15 0 6.629534884024698e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479217690248 -19.075994 0.014371304422561515 9.95221335055447e-15 0 2.3412984514100308e-15
334 4 -35.260706210794964 -34.873619 0.09677180269874164 1.2963113098873e-15 0 3.0576308267712033e-16
335 4 -43.93366452954367 -43.950003 0.004084617614083186 1.738277752645521e-15 0 3.7383290907300193e-16
336 4 -41.036904811842845 -40.991909 0.011248952960711378 1.7212348421445758e-15 0 3.944327503502265e-16
337 4 -43.42242782609832 -43.453929 0.007875293475420264 1.979565084396608e-14 0 5.672214294217467e-15
338 4 -42.673807811978314 -42.686077 0.003067297005420855 1.6048081483613754e-15 0 4.1908027973806366e-16
339 4 -33.588538118520795 -33.224653 0.0909712796301978 1.093954640858464e-15 0 2.6512357124512203e-16
340 4 -27.011636578797162 -26.862709 0.03723189469929089 7.069835562680266e-15 0 1.826728495520814e-15
341 4 -25.59009146795894 -25.519883 0.01755211698973458 3.425365138648961e-16 0 9.540979117872439e-17
342 4 3.4418817984645416 3.463071 0.005297300383864556 1.1628519930908533e-14 0 2.7097566540883883e-15
343 4 -31.90721821081224 -31.59595 0.07781705270306016 1.0276944620740425e-15 0 2.6309972718981573e-16
344 4 -45.06026255106556 -45.100466 0.010050862233608626 2.4243444360536317e-15 0 5.28287264933169e-16
345 4 -46.03951745104336 -46.052258 0.003185137239160696 1.3309840386330668e-15 0 3.024201259786234e-16
346 4 -30.242968448744048 -30.001189 0.06044486218601186 7.305637110056266e-16 0 1.457167719820518e-16
347 4 -22.95808405082632 -22.8504 0.02692101270657954 4.190901280725736e-16 0 1.1340754724198376e-16
348 4 -9.129806457330782 -9.164691 0.00872113566730448 1.47823377149104e-14 0 2.764281858969042e-15
349 4 -24.21762173785276 -24.150343 0.016819684463190043 7.7164977290533e-16 0 1.9804759684068548e-16
350 4 -46.44757243299141 -46.426795 0.005194358247852193 2.512109601266166e-15 0 6.325958275728757e-16
351 4 -28.620710200783464 -28.451145 0.04239130019586579 6.985264679456877e-15 0 1.9480944635219544e-15
352 4 40.31514224783324 40.341566 0.0066059380416891855 1.7476605400627842e-14 0 3.761108065436214e-15
353 4 19.512005119778248 19.617912 0.026476720055438108 3.631119845005672e-14 0 8.490875321787274e-15
354 4 -27.06317231127769 -26.954384 0.027197077819422155 4.495745987784742e-16 0 1.0278236595162582e-16
355 4 -46.36817163461783 -46.323696 0.011118908654458082 4.765540190914336e-15 0 1.33111114723287e-15
356 4 -45.87280132301935 -45.828947 0.010963580754838276 1.063373888155425e-14 0 3.0386572887527072e-15
357 4 -38.47137851223699 -38.16029 0.07777212805924627 8.220850709100437e-16 0 1.7419514904600439e-16
358 4 -33.06764734470233 -32.919741 0.03697658617558197 1.1992368100887017e-14 0 3.0375008064353892e-15
359 4 -41.34512954600701 -41.272675 0.01811363650175224 1.5120001484993486e-15 0 3.3731110714192253e-16
360 4 -39.95828655948544 -39.753322 0.05124113987135992 2.558182439426807e-15 0 6.103198360303029e-16
361 4 -37.66196898951318 -37.547435 0.028633497378294237 2.871596972601175e-15 0 7.258372144066291e-16
362 4 -36.897080707505175 -36.52595 0.09278267687629338 2.119650373959327e-15 0 4.871681761701533e-16
363 4 -45.03333642192736 -45.016087 0.004312355481840058 1.7264499318672548e-15 0 3.559074331545749e-16

20
examples/PACKAGES/pod/Ta/training_errors.txt Normal file
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**************** 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 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************