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Stabilize the linear solve and update Ta examples

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exapde
2022-12-01 22:38:09 -05:00
parent 99b5053991
commit e79ae87957
10 changed files with 1088 additions and 1010 deletions
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64
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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POD_coefficients: 32
-4.44393
4.25078
-2.31764
-3.92213
0.83912
-0.79841
0.26379
-21.61164
-15.66605
-39.29945
8.13448
-42.61896
2.83897
3.78609
5.33025
0.06846
2.96414
0.0932
-0.18687
-0.24054
-0.1671
0.5388
0.02234
-0.00168
0.02482
-0.00513
0.07693
-0.05887
-0.0553
-0.12649
0.11729
0.0027
-4.44242
4.10218
-2.36987
-3.92184
0.83796
-0.79457
0.26230
-21.24294
-15.38460
-38.44056
8.29872
-42.54514
2.79976
3.76109
5.23499
0.04878
2.96006
0.09101
-0.19257
-0.24326
-0.16735
0.53738
0.02236
-0.00154
0.02488
-0.00565
0.07672
-0.05894
-0.05604
-0.12664
0.11723
0.00262

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examples/PACKAGES/pod/Ta/Ta_param.pod
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../../../../potentials/Ta_param.pod

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examples/PACKAGES/pod/Ta/Ta_param.pod Normal file
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# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# polynomial degrees for radial basis functions
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# one-body potential
onebody 1
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_number_angular_basis_functions 5
# four-body linear SNAP potential
fourbody_snap_twojmax 0
# quadratic POD potential
quadratic_pod_potential 0
# Add the following basename to the name of output files
basename_for_output_files Ta
# number of digits after the decimal point
precision_for_pod_coefficients 5

726
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -753.4363763 -754.220443 0.01225104241 7.736074466 8.398670477 0.1147089857
2 64 -752.9867154 -753.865255 0.01372718098 8.84935292 9.134430545 0.1287042287
3 64 -753.3181871 -754.0221 0.01099863906 8.322611231 9.017261102 0.115430297
4 64 -753.5928861 -754.279613 0.01073010728 7.708788918 8.381725092 0.105770815
5 64 -753.0498809 -753.777209 0.01136450134 8.902310721 9.478314477 0.1190277745
6 64 -753.346601 -754.048643 0.01096940651 7.810377726 8.465317938 0.1127370939
7 64 -753.6464225 -754.317603 0.01048719607 7.444955414 8.127690491 0.1022631531
8 64 -753.324871 -753.969161 0.01006703108 8.52937359 9.425464952 0.1063661025
9 64 -753.3925046 -754.141988 0.01171067812 8.170072438 8.821346913 0.1139529987
1 64 -753.4412087 -754.220443 0.01217553583 7.734608745 8.398670477 0.1147177498
2 64 -752.99206 -753.865255 0.01364367198 8.845831288 9.134430545 0.1288756422
3 64 -753.3230789 -754.0221 0.01092220423 8.320493889 9.017261102 0.1155421192
4 64 -753.5972757 -754.279613 0.01066151981 7.709417667 8.381725092 0.1058659745
5 64 -753.0554721 -753.777209 0.01127713914 8.898275628 9.478314477 0.1191609044
6 64 -753.3515905 -754.048643 0.01089144587 7.808950562 8.465317938 0.112814223
7 64 -753.6515992 -754.317603 0.01040630951 7.441773665 8.127690491 0.1024025638
8 64 -753.3305668 -753.969161 0.009978034202 8.524333378 9.425464952 0.1066300005
9 64 -753.3982699 -754.141988 0.01162059606 8.165654673 8.821346913 0.114164187
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.7226788 -631.019667 0.01301873788 15.43151224 16.625876 0.2644421514
11 54 -632.2688401 -631.719595 0.01017120506 14.52033148 15.58666626 0.223427771
12 54 -631.9404505 -631.386255 0.01026288026 15.21486736 15.92378883 0.2259633311
13 54 -633.0685916 -632.575826 0.009125289789 13.38732336 14.55977162 0.2046833339
14 54 -630.8905396 -630.450212 0.00815421491 16.55222659 16.96340726 0.2363410649
15 54 -632.0690928 -631.669379 0.007402108206 15.24364007 16.05757315 0.227754642
16 54 -632.7996994 -632.431277 0.006822636886 14.21158446 14.69810718 0.2025123264
17 54 -631.6772591 -630.960068 0.01328131674 14.7124613 15.99073148 0.2281475727
18 54 -625.0354794 -623.378198 0.03069039683 23.40233291 24.67640432 0.349866149
10 54 -631.72742 -631.019667 0.01310653758 15.42892813 16.625876 0.2648110113
11 54 -632.2725892 -631.719595 0.01024063299 14.517882 15.58666626 0.2236637
12 54 -631.9431698 -631.386255 0.0103132362 15.21539051 15.92378883 0.2259171688
13 54 -633.0728554 -632.575826 0.009204247517 13.38472948 14.55977162 0.2050161943
14 54 -630.8933737 -630.450212 0.008206698187 16.5539163 16.96340726 0.2366453144
15 54 -632.0739208 -631.669379 0.007491515368 15.23887639 16.05757315 0.2280333829
16 54 -632.8030856 -632.431277 0.006885343529 14.21127986 14.69810718 0.2026063601
17 54 -631.6814096 -630.960068 0.01335817744 14.70924476 15.99073148 0.2283605144
18 54 -625.0410284 -623.378198 0.03079315631 23.3922442 24.67640432 0.3504654117
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9672245 -555.899463 0.001411697939 6.076703938 6.084617063 0.07096718832
20 48 -555.9486911 -555.922478 0.0005461060587 6.276799562 6.297071211 0.09303412425
21 48 -555.8325736 -555.800269 0.0006730132329 6.149372029 6.021098636 0.08156313063
22 48 -556.26195 -556.196151 0.001370812479 5.061977285 5.127955094 0.08671029328
23 48 -555.6253611 -555.488929 0.002842335788 6.842715679 7.050223459 0.0814031142
24 48 -556.1069377 -556.027926 0.001646078039 5.657585198 5.611881174 0.07971591151
25 48 -556.0559313 -555.968399 0.001823590546 5.876506138 5.979217189 0.0748086465
26 48 -556.0061027 -556.047132 0.0008547772673 5.749712843 5.544452585 0.08230153783
27 48 -555.8230735 -555.747848 0.001567198835 6.360748524 6.47892568 0.09531190453
19 48 -555.9696753 -555.899463 0.001462755209 6.079460739 6.084617063 0.07083484602
20 48 -555.9506355 -555.922478 0.0005866147534 6.281121222 6.297071211 0.09285822043
21 48 -555.8344979 -555.800269 0.0007131011572 6.153574449 6.021098636 0.08137696887
22 48 -556.2639568 -556.196151 0.001412620438 5.066504182 5.127955094 0.08649299677
23 48 -555.6269121 -555.488929 0.00287464767 6.848109847 7.050223459 0.08116202327
24 48 -556.1089332 -556.027926 0.001687649392 5.662035844 5.611881174 0.07953916351
25 48 -556.0580873 -555.968399 0.001868505772 5.879931336 5.979217189 0.07470196871
26 48 -556.0083267 -556.047132 0.000808444053 5.752828612 5.544452585 0.08224848509
27 48 -555.82441 -555.747848 0.00159504071 6.367423657 6.47892568 0.09497869872
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68344352 -23.689367 0.002961741593 0.0006476764006 0.0006222748589 7.474818078e-06
29 2 -23.68272439 -23.689888 0.003581805527 0.0006432834417 0.0006166052222 7.128766398e-06
30 2 -23.68284576 -23.689996 0.003575122138 0.0009102032503 0.0008810425642 1.137503603e-05
31 2 -23.68099203 -23.690957 0.004982482643 1.042577979e-06 0 4.159563869e-07
32 2 -23.67911034 -23.690521 0.005705331869 0.0006251649154 0.0005982273815 7.344864397e-06
33 2 -23.6777679 -23.69038 0.006306050873 0.0006209620647 0.0005925723585 7.869117762e-06
34 2 -23.68406353 -23.689202 0.00256923652 0.0006510607098 0.0006279363025 6.90450806e-06
35 2 -23.68160743 -23.690482 0.004437284288 0.0009007781335 0.0008640138888 1.283344021e-05
36 2 -23.68292156 -23.689902 0.003490218341 0.0006422875499 0.0006152154094 8.36838708e-06
37 2 -23.68055033 -23.690563 0.005006335938 0.0006308933245 0.0006038725031 7.235353069e-06
38 2 -23.68328707 -23.690207 0.003459964731 0.001116397609 0.00107369735 1.743404846e-05
39 2 -23.68360317 -23.689285 0.00284091658 0.0009201961373 0.000890013483 1.081722249e-05
40 2 -23.68335346 -23.689768 0.003207271137 0.001118481889 0.001080249045 1.561789999e-05
41 2 -23.68215343 -23.68968 0.003763286917 0.0009056907796 0.0008680034562 1.294566037e-05
42 2 -23.68250841 -23.690074 0.003782796708 0.001434329223 0.001373818765 2.364788285e-05
43 2 -23.6846042 -23.688108 0.001751900647 0.0006578079483 0.0006336134468 7.712159768e-06
44 2 -23.68396239 -23.689241 0.002639303023 0.0009210196347 0.0008880101351 1.144090583e-05
45 2 -23.68375713 -23.68952 0.002881437157 0.0009167594893 0.0008860011287 1.070933374e-05
46 2 -23.68515622 -23.686278 0.0005608886047 0.0006658947741 0.0006406777661 8.370195802e-06
47 2 -23.67620652 -23.690097 0.006945239116 0.0008723186039 0.0008410160522 1.077355546e-05
48 2 -23.67826404 -23.690811 0.006273479065 0.000879979135 0.0008500070588 1.056705693e-05
49 2 -23.67972814 -23.690266 0.005268927888 0.001090232687 0.001044322747 1.875153916e-05
50 2 -23.68200877 -23.690597 0.004294114684 0.001104101058 0.001050833003 2.174723656e-05
51 2 -23.68041634 -23.690673 0.005128331891 0.0006301911934 0.0006038907186 7.631430061e-06
52 2 -23.68176688 -23.690551 0.004392059587 0.0009009114296 0.0008590064028 1.44110094e-05
53 2 -23.68182688 -23.690693 0.004433060145 0.0008999959141 0.0008590110593 1.470972639e-05
54 2 -23.68088398 -23.69021 0.004663011236 0.0008986122691 0.0008730051546 9.199106184e-06
55 2 -23.68417541 -23.688943 0.002383793629 0.0009218754517 0.0008800306813 1.575411488e-05
56 2 -23.67833578 -23.690136 0.005900109098 0.0006229351605 0.000593996633 8.166593775e-06
57 2 -23.68485212 -23.687444 0.00129593892 0.0009334589097 0.000903059245 1.246311901e-05
58 2 -23.6835432 -23.689801 0.003128899293 0.0009146987718 0.0008740011442 1.379402416e-05
59 2 -23.68139616 -23.690408 0.004505920883 8.676865927e-07 0 3.240716757e-07
60 2 -23.6810702 -23.690362 0.004645900842 0.000633575714 0.0006067503605 9.153189397e-06
61 2 -23.67220663 -23.688881 0.00833718406 0.0008552132358 0.0008250054545 1.060632869e-05
62 2 -23.6790476 -23.690515 0.005733700541 0.001532451627 0.001475779794 2.030662507e-05
63 2 -23.67777985 -23.690551 0.006385574343 0.0006218132651 0.0005996599036 7.060977412e-06
64 2 -23.68307488 -23.689487 0.003206058273 0.000646020574 0.0006194384554 7.308174717e-06
65 2 -23.68331745 -23.68986 0.003271276382 0.0009128495503 0.0008860124153 1.006688631e-05
66 2 -23.68368898 -23.689288 0.002799509941 0.001450158154 0.001396479144 1.635107542e-05
67 2 -23.67692014 -23.690457 0.006768430356 0.0006177166415 0.0005939831647 6.847853369e-06
68 2 -23.67544048 -23.689792 0.007175762201 0.0008684421343 0.0008340587509 1.37117631e-05
69 2 -23.67575205 -23.690006 0.00712697409 0.0006136016312 0.0005897694465 7.83931618e-06
70 2 -23.67765214 -23.690571 0.006459431364 0.0006197570128 0.0005939781141 7.169887882e-06
71 2 -23.68261216 -23.690213 0.00380042042 0.001110567899 0.001084315452 1.072077023e-05
72 2 -23.67861905 -23.690617 0.005998973462 0.0006240259412 0.0006024682564 6.388846755e-06
73 2 -23.6822275 -23.689761 0.003766752047 0.0009081561133 0.0008790688255 1.176959097e-05
74 2 -23.67664575 -23.69027 0.006812127193 7.176999139e-07 0 2.125770107e-07
75 2 -23.68155898 -23.690599 0.004520012139 0.0006366186824 0.0006137752031 6.343190194e-06
76 2 -23.67989042 -23.69061 0.005359790232 9.683083475e-07 0 3.952533543e-07
77 2 -23.67999861 -23.690603 0.005302193822 0.0008909419557 0.0008590331775 1.21017538e-05
78 2 -23.68479929 -23.687908 0.001554356054 0.0009326899349 0.0009010105438 1.159529252e-05
79 2 -23.67942175 -23.690688 0.00563312455 0.0008876951396 0.0008470064935 1.373507268e-05
80 2 -23.68307254 -23.689988 0.003457728025 0.0006441919835 0.0006194465272 7.197769252e-06
81 2 -23.68313079 -23.689613 0.003241104782 0.0009115494554 0.0008740732235 1.495113658e-05
82 2 -23.68172557 -23.690678 0.004476213757 0.0006364151306 0.0006123757017 7.226478207e-06
83 2 -23.68187404 -23.69017 0.00414797754 0.0009027789974 0.0008750051428 9.387757553e-06
84 2 -23.68474487 -23.687892 0.001573565677 0.001140520305 0.001112070142 1.161489665e-05
85 2 -23.6826232 -23.690132 0.003754398588 0.0009071637883 0.000868018433 1.454739971e-05
86 2 -23.68009287 -23.690843 0.005375063015 0.0006295035499 0.0006081134763 5.674884686e-06
87 2 -23.6794921 -23.690598 0.005552947569 0.001257413792 0.001217674833 1.196573424e-05
88 2 -23.67860785 -23.690656 0.006024072967 0.0006241878667 0.0006024765556 6.89667816e-06
89 2 -23.67876212 -23.690254 0.005745939693 0.001083068654 0.001043496047 1.616046209e-05
90 2 -23.67952929 -23.690694 0.005582355493 0.0006263947599 0.0006010740387 7.905121054e-06
91 2 -23.68193637 -23.690097 0.004080314651 0.0009027680392 0.0008730234819 1.123826603e-05
92 2 -23.68467204 -23.688402 0.001864978497 0.0006566026591 0.000632180354 7.526334649e-06
93 2 -23.6841607 -23.688669 0.002254150003 0.001131897077 0.001092474256 1.609426134e-05
94 2 -23.68008908 -23.690538 0.005224461463 0.0008909318414 0.0008610145179 1.007073348e-05
95 2 -23.6828128 -23.689722 0.003454599293 0.0006455738726 0.0006251287867 7.048096335e-06
96 2 -23.67886608 -23.690581 0.005857458556 7.440829151e-07 0 2.351695053e-07
97 2 -23.6839952 -23.688755 0.002379900773 0.0006510288512 0.0006251143895 8.032306168e-06
98 2 -23.67359108 -23.689312 0.007860460633 0.0008603807637 0.0008290597083 1.275836464e-05
99 2 -23.68480103 -23.687388 0.001293484218 0.00114426292 0.001120237475 9.809939821e-06
100 2 -23.68165833 -23.690664 0.004502833359 0.0006357622601 0.0006109402589 6.040788183e-06
101 2 -23.67441872 -23.68941 0.007495637892 0.0006109779652 0.0005883553348 7.480881766e-06
102 2 -23.68312567 -23.690035 0.003454666964 0.0009114957286 0.0008810062429 1.060389723e-05
103 2 -23.67576193 -23.690015 0.007126537294 0.0008691687819 0.0008450195264 9.417062565e-06
104 2 -23.67847387 -23.690752 0.006139063833 0.0006235546642 0.0005996415596 6.799250861e-06
105 2 -23.68288745 -23.689825 0.003468775341 0.0009121197517 0.0008800215906 1.102068382e-05
106 2 -23.67867372 -23.690562 0.005944140594 0.0008835208865 0.0008560011682 9.579090827e-06
107 2 -23.6786558 -23.690622 0.005983100737 0.000882118568 0.0008390017878 1.484475438e-05
108 2 -23.68425444 -23.688764 0.002254782011 0.000923738853 0.0008910185183 1.209805802e-05
109 2 -23.68331722 -23.690011 0.003346889109 0.0006455276752 0.0006194287691 6.990716228e-06
110 2 -23.68467269 -23.687696 0.001511652798 0.001141809636 0.001087589996 2.214152026e-05
111 2 -23.67969075 -23.691019 0.005664126061 0.0008874696853 0.0008540035129 1.131199467e-05
112 2 -23.68431039 -23.689025 0.002357302532 6.714250338e-07 0 2.644791855e-07
113 2 -23.68199862 -23.689952 0.003976691828 7.375892836e-07 0 2.877133789e-07
114 2 -23.6792667 -23.69061 0.005671650026 0.0008858453364 0.0008580011655 9.726180121e-06
115 2 -23.68090341 -23.690595 0.004845793729 0.0008942100171 0.0008680069124 9.374434383e-06
116 2 -23.67734818 -23.690231 0.006441411483 0.0006184455097 0.0005925892338 8.313971415e-06
117 2 -23.67800783 -23.690469 0.006230584005 0.0008788151645 0.0008500294113 1.135629128e-05
118 2 -23.6827029 -23.690482 0.003889551306 0.0009064663799 0.0008740102974 1.179863164e-05
119 2 -23.67434385 -23.689613 0.007634576201 0.0008635917438 0.0008320192305 1.187688584e-05
120 2 -23.68492529 -23.687426 0.001250353376 0.001144018347 0.00109577735 1.971005525e-05
121 2 -23.68293434 -23.689562 0.003313828165 0.0006464241242 0.0006265237426 6.303402453e-06
122 2 -23.68125747 -23.6904 0.004571266333 4.26792728e-07 0 1.730279658e-07
123 2 -23.67834251 -23.690561 0.00610924483 0.000622509008 0.0005982273815 6.584026732e-06
124 2 -23.6728335 -23.689107 0.008136748164 0.0008575476469 0.0008180073349 1.391920491e-05
125 2 -23.68114756 -23.690145 0.004498721241 0.0008995565354 0.0008740766557 1.085458726e-05
126 2 -23.67768889 -23.690482 0.00639655539 0.0006205871824 0.0005939983165 8.130996575e-06
127 2 -23.68309335 -23.689864 0.003385322923 0.0009128996159 0.0008860124153 9.981299217e-06
28 2 -23.68353253 -23.689367 0.002917237244 0.0006486347531 0.0006222748589 7.696560739e-06
29 2 -23.68281295 -23.689888 0.003537526514 0.0006442481335 0.0006166052222 7.353613519e-06
30 2 -23.68293438 -23.689996 0.003530809952 0.0009115876431 0.0008810425642 1.183334574e-05
31 2 -23.68108003 -23.690957 0.004938485559 1.044193546e-06 0 4.166083009e-07
32 2 -23.67919793 -23.690521 0.005661535786 0.0006261455715 0.0005982273815 7.573310033e-06
33 2 -23.67785535 -23.69038 0.006262326326 0.0006219476541 0.0005925723585 8.098703409e-06
34 2 -23.68415292 -23.689202 0.002524538238 0.0006520193218 0.0006279363025 7.128171287e-06
35 2 -23.68169552 -23.690482 0.004393238391 0.0009021557263 0.0008640138888 1.329061313e-05
36 2 -23.68301023 -23.689902 0.003445886206 0.0006432418943 0.0006152154094 8.58946378e-06
37 2 -23.68063814 -23.690563 0.004962429873 0.0006318669834 0.0006038725031 7.46372697e-06
38 2 -23.68337588 -23.690207 0.003415557953 0.001118071502 0.00107369735 1.811741296e-05
39 2 -23.68369233 -23.689285 0.002796334246 0.0009215683928 0.000890013483 1.127366028e-05
40 2 -23.68344234 -23.689768 0.003162828653 0.001120158205 0.001080249045 1.630224186e-05
41 2 -23.68224173 -23.68968 0.00371913605 0.0009070521512 0.0008680034562 1.339908763e-05
42 2 -23.68259685 -23.690074 0.003738573609 0.00143649564 0.001373818765 2.432187621e-05
43 2 -23.68469428 -23.688108 0.001706858505 0.0006587619152 0.0006336134468 7.932733983e-06
44 2 -23.68405177 -23.689241 0.002594615219 0.0009223784497 0.0008880101351 1.189350116e-05
45 2 -23.68384626 -23.68952 0.002836868989 0.000918125223 0.0008860011287 1.116431539e-05
46 2 -23.68524763 -23.686278 0.0005151851001 0.0006668258327 0.0006406777661 8.585622984e-06
47 2 -23.67629396 -23.690097 0.006901518532 0.0008737523831 0.0008410160522 1.125104936e-05
48 2 -23.67835169 -23.690811 0.006229654552 0.0008814028125 0.0008500070588 1.103963433e-05
49 2 -23.67981574 -23.690266 0.005225130956 0.001091936389 0.001044322747 1.9447063e-05
50 2 -23.68209703 -23.690597 0.004249983177 0.001105769275 0.001050833003 2.242828188e-05
51 2 -23.68050418 -23.690673 0.005084408211 0.0006311725263 0.0006038907186 7.858577689e-06
52 2 -23.68185505 -23.690551 0.004347972969 0.000902281392 0.0008590064028 1.486707608e-05
53 2 -23.68191508 -23.690693 0.00438895842 0.0009013677782 0.0008590110593 1.516503254e-05
54 2 -23.68097184 -23.69021 0.004619081934 0.0009000307858 0.0008730051546 9.670733172e-06
55 2 -23.68426495 -23.688943 0.002339025284 0.0009232115967 0.0008800306813 1.619629605e-05
56 2 -23.67842316 -23.690136 0.005856419373 0.0006239138249 0.000593996633 8.394193533e-06
57 2 -23.6849427 -23.687444 0.001250651339 0.0009347957753 0.000903059245 1.290489543e-05
58 2 -23.6836322 -23.689801 0.003084401812 0.0009160470304 0.0008740011442 1.424271309e-05
59 2 -23.6814842 -23.690408 0.004461900355 8.690218968e-07 0 3.245696994e-07
60 2 -23.68115817 -23.690362 0.004601914869 0.0006345480978 0.0006067503605 9.377221918e-06
61 2 -23.67229452 -23.688881 0.008293240356 0.0008566684406 0.0008250054545 1.108928735e-05
62 2 -23.6791352 -23.690515 0.005689901896 0.001534883497 0.001475779794 2.124695976e-05
63 2 -23.67786743 -23.690551 0.006341785864 0.0006228264145 0.0005996599036 7.295416727e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.000646975582 0.0006194384554 7.530154781e-06
65 2 -23.6834063 -23.68986 0.003226849903 0.0009142334939 0.0008860124153 1.052672504e-05
66 2 -23.68377813 -23.689288 0.002754934415 0.001452294121 0.001396479144 1.702826828e-05
67 2 -23.67700773 -23.690457 0.006724637264 0.000618719664 0.0005939831647 7.080762947e-06
68 2 -23.67552804 -23.689792 0.007131981652 0.0008698720999 0.0008340587509 1.418233134e-05
69 2 -23.67583966 -23.690006 0.007083167821 0.0006146073808 0.0005897694465 8.07065752e-06
70 2 -23.6777397 -23.690571 0.006415648077 0.0006207500927 0.0005939781141 7.401996586e-06
71 2 -23.68270064 -23.690213 0.003756180635 0.001112284017 0.001084315452 1.1421372e-05
72 2 -23.67870666 -23.690617 0.005955171401 0.0006250314541 0.0006024682564 6.623275824e-06
73 2 -23.68231586 -23.689761 0.00372256922 0.0009095463318 0.0008790688255 1.222939702e-05
74 2 -23.67673328 -23.69027 0.006768359774 7.188705023e-07 0 2.129270751e-07
75 2 -23.68164707 -23.690599 0.004475963312 0.0006376044829 0.0006137752031 6.574310148e-06
76 2 -23.67997815 -23.69061 0.005315923492 9.698202093e-07 0 3.958704545e-07
77 2 -23.68008634 -23.690603 0.005258328376 0.000892348933 0.0008590331775 1.256831379e-05
78 2 -23.68488966 -23.687908 0.001509171003 0.0009340324034 0.0009010105438 1.204104842e-05
79 2 -23.6795094 -23.690688 0.005589298991 0.000889082846 0.0008470064935 1.41962658e-05
80 2 -23.68316126 -23.689988 0.003413372446 0.0006451612228 0.0006194465272 7.422528588e-06
81 2 -23.68321956 -23.689613 0.003196718892 0.0009128995935 0.0008740732235 1.539555539e-05
82 2 -23.68181374 -23.690678 0.004432127628 0.0006373963009 0.0006123757017 7.454253339e-06
83 2 -23.68196226 -23.69017 0.004103870279 0.0009041773846 0.0008750051428 9.854119875e-06
84 2 -23.68483517 -23.687892 0.001528413829 0.001142179929 0.001112070142 1.229243056e-05
85 2 -23.68271169 -23.690132 0.003710155474 0.000908529167 0.000868018433 1.499996485e-05
86 2 -23.68018066 -23.690843 0.005331170632 0.000630500947 0.0006081134763 5.908815778e-06
87 2 -23.67957976 -23.690598 0.005509118747 0.001259431768 0.001217674833 1.243374739e-05
88 2 -23.67869549 -23.690656 0.005980257042 0.000625193979 0.0006024765556 7.130239332e-06
89 2 -23.67884961 -23.690254 0.005702197099 0.001084797449 0.001043496047 1.686623408e-05
90 2 -23.67961701 -23.690694 0.005538492792 0.0006273834425 0.0006010740387 8.134278815e-06
91 2 -23.68202458 -23.690097 0.004036211342 0.0009041492454 0.0008730234819 1.169617381e-05
92 2 -23.68476212 -23.688402 0.001819942175 0.0006575509656 0.000632180354 7.746949997e-06
93 2 -23.68425036 -23.688669 0.002209320279 0.001133553123 0.001092474256 1.67703342e-05
94 2 -23.68017683 -23.690538 0.005180583156 0.000892339272 0.0008610145179 1.053989898e-05
95 2 -23.68290142 -23.689722 0.003410287956 0.000646559704 0.0006251287867 7.275875078e-06
96 2 -23.6789537 -23.690581 0.005813649783 7.452601411e-07 0 2.355432858e-07
97 2 -23.6840847 -23.688755 0.002335150438 0.000651972308 0.0006251143895 8.25078818e-06
98 2 -23.67367881 -23.689312 0.007816596219 0.0008618264367 0.0008290597083 1.323477655e-05
99 2 -23.68489152 -23.687388 0.001248238981 0.001145929446 0.001120237475 1.049029384e-05
100 2 -23.68174648 -23.690664 0.004458761555 0.0006367386058 0.0006109402589 6.270984409e-06
101 2 -23.67450636 -23.68941 0.007451817558 0.0006119997092 0.0005883553348 7.71580016e-06
102 2 -23.68321442 -23.690035 0.003410290652 0.0009128748927 0.0008810062429 1.106310243e-05
103 2 -23.67584952 -23.690015 0.007082738511 0.0008706222254 0.0008450195264 9.898495979e-06
104 2 -23.67856154 -23.690752 0.006095232123 0.0006245583969 0.0005996415596 7.033875253e-06
105 2 -23.68297614 -23.689825 0.003424429445 0.0009134966078 0.0008800215906 1.1478925e-05
106 2 -23.67876135 -23.690562 0.005900322782 0.0008849512175 0.0008560011682 1.005528719e-05
107 2 -23.67874342 -23.690622 0.00593928864 0.0008835043776 0.0008390017878 1.530603202e-05
108 2 -23.6843441 -23.688764 0.002209950685 0.0009250850131 0.0008910185183 1.254407085e-05
109 2 -23.68340608 -23.690011 0.003302460745 0.0006464901245 0.0006194287691 7.216590337e-06
110 2 -23.68476306 -23.687696 0.001466471296 0.001143422036 0.001087589996 2.279977205e-05
111 2 -23.67977853 -23.691019 0.005620235248 0.0008888761894 0.0008540035129 1.177973313e-05
112 2 -23.68440001 -23.689025 0.002312496028 6.7239491e-07 0 2.648676666e-07
113 2 -23.68208689 -23.689952 0.003932553149 7.386834001e-07 0 2.881506534e-07
114 2 -23.67935439 -23.69061 0.005627806461 0.0008872685216 0.0008580011655 1.019979929e-05
115 2 -23.68099138 -23.690595 0.004801812344 0.0008956193377 0.0008680069124 9.843192134e-06
116 2 -23.67743565 -23.690231 0.006397673897 0.0006194343638 0.0005925892338 8.542917218e-06
117 2 -23.67809541 -23.690469 0.006186797025 0.0008802359768 0.0008500294113 1.182654425e-05
118 2 -23.68279142 -23.690482 0.003845288635 0.0009078436152 0.0008740102974 1.22560011e-05
119 2 -23.67443144 -23.689613 0.00759077871 0.0008650318726 0.0008320192305 1.235389897e-05
120 2 -23.68501591 -23.687426 0.001205043696 0.001145633568 0.00109577735 2.036946221e-05
121 2 -23.68302307 -23.689562 0.003269464303 0.0006474095535 0.0006265237426 6.532536085e-06
122 2 -23.68134549 -23.6904 0.004527256796 4.272990734e-07 0 1.732352801e-07
123 2 -23.67843015 -23.690561 0.006065426596 0.000623506932 0.0005982273815 6.816496643e-06
124 2 -23.67292129 -23.689107 0.008092853887 0.0008589766348 0.0008180073349 1.439377162e-05
125 2 -23.68123551 -23.690145 0.004454742582 0.0009009679948 0.0008740766557 1.132072217e-05
126 2 -23.67777646 -23.690482 0.006352769261 0.0006215821085 0.0005939983165 8.362048748e-06
127 2 -23.68318209 -23.689864 0.003340952881 0.0009142894491 0.0008860124153 1.044271451e-05
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.44919593 -46.437936 0.002814981434 0.0007059816288 0.001265949446 0.0001575336251
129 4 -46.45292293 -46.438504 0.003604732747 0.0007169470444 0.001492549497 0.0002042151363
130 4 -46.44659652 -46.436378 0.002554629841 0.0004861070647 0.000810592376 0.0001109177946
131 4 -46.45333179 -46.441551 0.002945198089 0.0008594547659 0.001283675193 0.0001241134357
132 4 -46.42378942 -46.416957 0.001708105009 0.0007451988339 0.001186145859 0.0001212707476
133 4 -46.45053191 -46.440495 0.002509227023 0.000724728746 0.001212440514 0.0001129294694
134 4 -46.44987905 -46.437972 0.002976762944 0.00111245716 0.002358226452 0.0003178407425
135 4 -46.46220009 -46.44586 0.004085022391 0.001073854821 0.002033949852 0.0002714021777
136 4 -46.44717152 -46.435744 0.002856879762 0.0008366824277 0.001690849491 0.0002714241896
137 4 -46.45212265 -46.438209 0.003478412734 0.0007011941681 0.001160049999 0.0001102940444
138 4 -46.43616792 -46.42629 0.00246948007 0.00048299794 0.0005297018029 1.496774532e-05
139 4 -46.45441483 -46.443301 0.002778458414 0.0008550948507 0.001818421568 0.000240492512
140 4 -46.45110096 -46.439002 0.003024739206 0.0009776749142 0.001416973535 0.0001150900695
141 4 -46.4419683 -46.432438 0.002382575687 0.0008917023536 0.001010469198 5.903757938e-05
142 4 -46.41814883 -46.412654 0.001373706793 0.001099445008 0.001801959766 0.0001913163773
143 4 -46.45570226 -46.443231 0.003117814988 0.0006932026139 0.001691590967 0.0002107530144
144 4 -46.4411339 -46.431513 0.002405224312 0.00114465242 0.001680544852 0.0001345097811
145 4 -46.44431223 -46.435608 0.002176057177 0.0007081786069 0.0009593039143 5.89681603e-05
146 4 -46.45103963 -46.437689 0.003337658673 0.0007229826088 0.001217708504 0.0001424629039
147 4 -46.43726945 -46.428447 0.00220561345 0.0008678955192 0.002060081552 0.0003087138679
148 4 -46.44267687 -46.432255 0.002605468441 0.0005285657653 0.0006274201144 5.646217366e-05
149 4 -46.45457762 -46.442315 0.003065655409 0.0008613853579 0.002424436842 0.0004118722112
150 4 -46.44892363 -46.436613 0.003077657077 0.0004830024146 0.0005321240457 3.90675844e-05
151 4 -46.44067104 -46.430825 0.002461509714 0.0007516883495 0.001399987143 0.0001679868868
152 4 -46.44308368 -46.43312 0.002490920463 0.0004849830628 0.0007272771136 6.331787734e-05
153 4 -46.44491554 -46.434347 0.002642134457 0.0007120161141 0.001284451634 0.0001587233726
154 4 -46.43941143 -46.430573 0.002209607661 0.0007258219069 0.001315746176 0.0001430514807
155 4 -46.46179626 -46.445665 0.004032816239 0.000832050769 0.00180789159 0.0002729826145
156 4 -46.44711965 -46.435898 0.002805412139 0.0007089681696 0.001869300939 0.0002655877573
157 4 -46.45254 -46.442107 0.002608250618 0.0005070254257 0.0006020930161 3.204613682e-05
158 4 -46.44660825 -46.434432 0.003044061257 0.0008347179216 0.001092982159 9.516949254e-05
159 4 -46.45008008 -46.436308 0.003443019893 0.0009914314942 0.001839150891 0.0002491102541
160 4 -46.43218877 -46.423938 0.002062692825 0.0007728565875 0.001463463016 0.000199171593
161 4 -46.43673715 -46.428115 0.002155536787 0.0005387415562 0.0008584497656 9.335338192e-05
162 4 -46.43524826 -46.4269 0.002087065027 0.001005392496 0.001845719914 0.0002452301351
163 4 -46.43162154 -46.421142 0.002619885584 0.0009127355377 0.001309150106 9.421191889e-05
164 4 -46.44080183 -46.432233 0.002142207252 0.0006930804004 0.0007253109678 2.446545189e-05
165 4 -46.44070063 -46.429408 0.002823158232 0.0007160771312 0.001068327665 9.398199596e-05
166 4 -46.45947584 -46.445145 0.003582710959 0.0008295561766 0.001776038288 0.0002424111564
167 4 -46.44556373 -46.435868 0.002423932114 0.001003186253 0.002376074704 0.000390311734
168 4 -46.45132198 -46.439663 0.002914744157 0.0004755035611 0.001119403413 0.0001158345414
169 4 -46.435838 -46.428287 0.001887750161 0.001032723083 0.001277000392 7.061498263e-05
170 4 -46.4321037 -46.424584 0.001879926196 0.0005466537196 0.0008032957114 5.903968595e-05
171 4 -46.41852946 -46.413045 0.001371116045 0.0008981430948 0.001248322074 7.401330907e-05
172 4 -46.44570161 -46.436994 0.002176902875 0.0008463420432 0.001331939188 0.0001692915697
173 4 -46.45712559 -46.443604 0.003380397398 0.0007006334111 0.001177046303 0.0001229822735
174 4 -46.45290473 -46.439718 0.003296681871 6.681632374e-07 0 1.773941741e-07
175 4 -46.44896115 -46.435527 0.003358537978 0.0008658378282 0.0009338393866 5.636195344e-05
176 4 -46.44491681 -46.434787 0.00253245344 0.000885004062 0.00117329195 7.006695645e-05
177 4 -46.44762714 -46.434929 0.003174534605 0.001002543834 0.001349491756 8.896720771e-05
178 4 -46.43645349 -46.426499 0.002488621594 0.0009092587724 0.001248937949 9.235762186e-05
179 4 -46.44906631 -46.437025 0.003010326403 0.0006791380343 0.000938418883 7.462402623e-05
180 4 -46.43857137 -46.428937 0.00240859282 0.0008989881318 0.001286352984 0.0001091862513
181 4 -46.45388563 -46.442516 0.002842406586 0.0005036612915 0.00094855469 0.000141976029
182 4 -46.4403238 -46.428736 0.002896951097 0.000753619095 0.001424321593 0.0001691916638
183 4 -46.44403455 -46.433359 0.002668886615 0.0008909354326 0.001276381604 0.0001037325556
184 4 -46.45234833 -46.438799 0.003387332794 0.0006854798873 0.0008186940821 3.693113524e-05
185 4 -46.45454511 -46.441993 0.003138027132 0.0007002023456 0.001887735151 0.0002673109213
186 4 -46.44923199 -46.439033 0.002549747364 0.000678159271 0.000821568013 5.231415717e-05
187 4 -46.44830785 -46.436967 0.002835211473 0.0008575542063 0.001482323514 0.0001809067743
188 4 -46.43731631 -46.427245 0.002517828261 0.000876558974 0.001293885621 0.0001015364355
189 4 -46.45107914 -46.438046 0.003258283956 0.0009901026717 0.001627288542 0.0001752950657
190 4 -46.42783635 -46.420083 0.001938338478 0.001157741292 0.002395244873 0.0003659802527
191 4 -46.4603759 -46.445247 0.003782223969 0.0006869518211 0.001219330964 0.0001280724124
192 4 -46.45880592 -46.446044 0.003190480478 0.0006819367215 0.001305329077 0.0001405436399
193 4 -46.4469833 -46.434472 0.003127825345 0.0007033556581 0.0008323340675 6.714260475e-05
194 4 -46.45625647 -46.44458 0.002919117664 0.0004970070177 0.0009744208536 8.595361616e-05
195 4 -46.45379114 -46.441776 0.003003785121 0.0008612967538 0.001339231869 0.0001399699461
196 4 -46.44907843 -46.436389 0.0031723577 0.001003522344 0.001786741168 0.0002041059248
197 4 -46.45964244 -46.446416 0.003306609018 0.0004886280807 0.0006588778339 6.597680175e-05
198 4 -46.4654871 -46.449806 0.003920273932 0.0009395544756 0.002135055034 0.0003147036058
199 4 -46.43439071 -46.427189 0.001800427786 0.0007682484268 0.001050788276 7.238853205e-05
200 4 -46.43593281 -46.427857 0.002018953592 0.0007642978689 0.001487666629 0.0001833918989
201 4 -46.45552132 -46.44004 0.003870330892 0.0005001127592 0.000757202747 5.818039991e-05
202 4 -46.44812885 -46.437214 0.002728713235 0.0007073266798 0.001505586265 0.0001800382513
203 4 -46.43138704 -46.422628 0.002189759592 0.0007345027916 0.001601713458 0.0002616067362
204 4 -46.45709051 -46.443535 0.003388877994 0.0009772205873 0.001590304373 0.0001701916574
205 4 -46.45118593 -46.439922 0.002815983555 0.0008658496562 0.001530493385 0.0001536355806
206 4 -46.44934624 -46.437675 0.002917809343 0.001119497312 0.002440246094 0.0004075832949
207 4 -46.45816283 -46.445558 0.003151206287 0.0006753938 0.00113392416 0.0001202364688
208 4 -46.45104506 -46.439106 0.002984764692 0.0009894576146 0.001830731002 0.0002463221117
209 4 -46.45802703 -46.443073 0.003738506348 0.0004749491772 0.0005766870902 2.88098035e-05
210 4 -46.45335896 -46.4397 0.003414739358 0.0006954825886 0.001204174406 0.0001161233744
211 4 -46.44793213 -46.436374 0.002889532381 0.0007321849848 0.001461656594 0.0002287445489
212 4 -46.43639631 -46.426557 0.002459826918 0.0007296899064 0.001359624213 0.0001256643412
213 4 -46.44458755 -46.434009 0.002644637579 0.0008676949756 0.001391131194 0.0001548221773
214 4 -46.44706279 -46.436262 0.002700196588 0.001112496986 0.002503347159 0.00032180053
215 4 -46.44387079 -46.434505 0.002341447477 0.0008656480607 0.001041637173 5.024765725e-05
216 4 -46.45070451 -46.438768 0.0029841274 0.0008453892211 0.001098285027 8.722211546e-05
217 4 -46.45085701 -46.440254 0.002650751817 0.0004882575418 0.0006069892915 5.84114197e-05
218 4 -46.43434461 -46.42286 0.002871153397 0.0004966791656 0.0007365242698 7.58046438e-05
219 4 -46.42580877 -46.418078 0.001932691832 0.001049018293 0.002028412187 0.0002481772385
220 4 -46.45320115 -46.440513 0.00317203718 0.0006996137222 0.001158189967 0.0001378451604
221 4 -46.41552289 -46.409824 0.001424721386 0.0007528301338 0.001759573812 0.000239284653
222 4 -46.45470431 -46.440329 0.003593827677 0.0005005915803 0.0009534044263 0.0001069243014
223 4 -46.44975046 -46.43773 0.003005114399 0.0006817629191 0.000926180328 7.40644939e-05
224 4 -46.425084 -46.416525 0.002139749166 0.0005574476832 0.0007573664899 5.998505847e-05
225 4 -46.45361226 -46.440293 0.003329815213 0.0006953087815 0.0007725386722 1.896371158e-05
226 4 -46.45254528 -46.43839 0.003538820254 0.0005074411472 0.0005612022808 1.704279336e-05
227 4 -46.45349242 -46.438916 0.003644105036 0.0006928217153 0.001650878554 0.0002160769809
128 4 -46.449456 -46.437936 0.0028800006 0.0007088173411 0.001265949446 0.0001573706237
129 4 -46.45317307 -46.438504 0.003667267822 0.0007210982271 0.001492549497 0.0002032393689
130 4 -46.44686167 -46.436378 0.002620918508 0.0004870837364 0.000810592376 0.0001107544174
131 4 -46.45357979 -46.441551 0.003007196304 0.0008634182083 0.001283675193 0.0001231453923
132 4 -46.42409677 -46.416957 0.001784942265 0.0007481922048 0.001186145859 0.0001205918888
133 4 -46.45078882 -46.440495 0.002573455902 0.0007289008664 0.001212440514 0.0001119490188
134 4 -46.4501363 -46.437972 0.003041076128 0.001116532121 0.002358226452 0.0003166808785
135 4 -46.46241981 -46.44586 0.004139951315 0.001077737685 0.002033949852 0.0002702964029
136 4 -46.44743429 -46.435744 0.002922571381 0.0008383971704 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637782 0.0007039962505 0.001160049999 0.0001096430564
138 4 -46.43645451 -46.42629 0.00254112744 0.0004839683447 0.0005297018029 1.480491548e-05
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849363 0.001818421568 0.0002395191551
140 4 -46.4513559 -46.439002 0.003088474477 0.0009806750896 0.001416973535 0.0001142710905
141 4 -46.44224357 -46.432438 0.002451392248 0.0008958100849 0.001010469198 5.862303986e-05
142 4 -46.41846427 -46.412654 0.001452568748 0.001104791419 0.001801959766 0.0001900084119
143 4 -46.45594552 -46.443231 0.003178629146 0.0006959928753 0.001691590967 0.0002104366362
144 4 -46.44141177 -46.431513 0.002474692094 0.001149659366 0.001680544852 0.0001329997142
145 4 -46.44458344 -46.435608 0.00224385941 0.0007110215058 0.0009593039143 5.831382676e-05
146 4 -46.45129649 -46.437689 0.00340187168 0.0007271142681 0.001217708504 0.0001414871106
147 4 -46.43755262 -46.428447 0.002276404443 0.0008708378539 0.002060081552 0.000308203375
148 4 -46.44295113 -46.432255 0.002674031857 0.0005315813723 0.0006274201144 5.596270336e-05
149 4 -46.45482154 -46.442315 0.003126635326 0.0008653689358 0.002424436842 0.0004107290697
150 4 -46.44918467 -46.436613 0.003142918297 0.0004839663128 0.0005321240457 3.890880542e-05
151 4 -46.44094809 -46.430825 0.00253077215 0.0007559646219 0.001399987143 0.0001669802692
152 4 -46.44335614 -46.43312 0.002559035567 0.0004859700307 0.0007272771136 6.315695516e-05
153 4 -46.44518607 -46.434347 0.002709767109 0.0007148497765 0.001284451634 0.0001580665908
154 4 -46.43969219 -46.430573 0.002279798306 0.0007287517869 0.001315746176 0.0001423729777
155 4 -46.46201856 -46.445665 0.004088390872 0.0008369246148 0.00180789159 0.0002715757069
156 4 -46.44738266 -46.435898 0.002871166189 0.0007118215866 0.001869300939 0.0002650888185
157 4 -46.45279209 -46.442107 0.002671271626 0.0005099355533 0.0006020930161 3.155335514e-05
158 4 -46.44687446 -46.434432 0.003110615699 0.0008364031701 0.001092982159 9.484366009e-05
159 4 -46.45033825 -46.436308 0.003507562512 0.0009954281347 0.001839150891 0.0002479613645
160 4 -46.43248168 -46.423938 0.002135919912 0.0007772193821 0.001463463016 0.0001986681075
161 4 -46.43702199 -46.428115 0.00222674795 0.0005418219916 0.0008584497656 9.28386345e-05
162 4 -46.43553597 -46.4269 0.00215899272 0.00100846741 0.001845719914 0.0002445596206
163 4 -46.43191737 -46.421142 0.002693841331 0.0009169914248 0.001309150106 9.335100201e-05
164 4 -46.44107961 -46.432233 0.002211651313 0.000694467091 0.0007253109678 2.446203903e-05
165 4 -46.44097784 -46.429408 0.002892459625 0.0007189999721 0.001068327665 9.331287591e-05
166 4 -46.45970672 -46.445145 0.003640430619 0.0008323398869 0.001776038288 0.0002417780137
167 4 -46.44583143 -46.435868 0.002490857612 0.001007239471 0.002376074704 0.0003893124417
168 4 -46.4515773 -46.439663 0.002978574605 0.0004764710522 0.001119403413 0.0001156692402
169 4 -46.43612447 -46.428287 0.001959366388 0.00103689126 0.001277000392 6.942055914e-05
170 4 -46.4323966 -46.424584 0.001953149764 0.0005497544075 0.0008032957114 5.852282026e-05
171 4 -46.41884421 -46.413045 0.001449803182 0.0009011718855 0.001248322074 7.333380585e-05
172 4 -46.44596985 -46.436994 0.002243961369 0.000848048704 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085713 0.0007046835674 0.001177046303 0.0001223094876
174 4 -46.4531541 -46.439718 0.003359024691 6.71866548e-07 0 1.784212648e-07
175 4 -46.44922127 -46.435527 0.003423566385 0.0008698446985 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012506 0.0008890985368 0.00117329195 6.906839397e-05
177 4 -46.44789017 -46.434929 0.003240291717 0.001006522869 0.001349491756 8.807224625e-05
178 4 -46.43673847 -46.426499 0.002559868662 0.0009134543942 0.001248937949 9.133606673e-05
179 4 -46.44932495 -46.437025 0.003074986535 0.0006805240429 0.000938418883 7.446008433e-05
180 4 -46.43885209 -46.428937 0.002478772269 0.0009031344948 0.001286352984 0.0001081690242
181 4 -46.45413306 -46.442516 0.002904263992 0.0005066045589 0.00094855469 0.0001414866716
182 4 -46.44060244 -46.428736 0.002966609108 0.0007579010175 0.001424321593 0.0001681832098
183 4 -46.44430426 -46.433359 0.002736316184 0.0008950557338 0.001276381604 0.0001027241285
184 4 -46.45260002 -46.438799 0.003450255316 0.0006868717472 0.0008186940821 3.675916238e-05
185 4 -46.45478935 -46.441993 0.003199088632 0.000703010982 0.001887735151 0.0002666518857
186 4 -46.44949137 -46.439033 0.002614591398 0.0006795560992 0.000821568013 5.214373409e-05
187 4 -46.44856954 -46.436967 0.002900635967 0.0008604486245 0.001482323514 0.0001802503623
188 4 -46.43759968 -46.427245 0.002588670911 0.0008795521787 0.001293885621 0.0001012099866
189 4 -46.45133388 -46.438046 0.003321969725 0.000994075259 0.001627288542 0.0001741528684
190 4 -46.42813695 -46.420083 0.002013486679 0.001161998442 0.002395244873 0.0003650969031
191 4 -46.46060362 -46.445247 0.003839154852 0.0006909751084 0.001219330964 0.0001271217762
192 4 -46.45903895 -46.446044 0.003248736975 0.0006847065589 0.001305329077 0.0001398957159
193 4 -46.44724817 -46.434472 0.003194042598 0.0007061519095 0.0008323340675 6.681050352e-05
194 4 -46.45649776 -46.44458 0.002979439013 0.0004998748458 0.0009744208536 8.5477293e-05
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918592 0.001339231869 0.0001389938305
196 4 -46.44933689 -46.436389 0.003236972026 0.001007551544 0.001786741168 0.0002029508909
197 4 -46.459873 -46.446416 0.003364250363 0.0004914989946 0.0006588778339 6.549510879e-05
198 4 -46.46569473 -46.449806 0.003972183707 0.0009433049978 0.002135055034 0.0003137851744
199 4 -46.43467991 -46.427189 0.001872726346 0.0007726175217 0.001050788276 7.135568453e-05
200 4 -46.43621938 -46.427857 0.002090594086 0.0007686546919 0.001487666629 0.0001823668312
201 4 -46.45576365 -46.44004 0.00393091297 0.0005030079811 0.000757202747 5.770676974e-05
202 4 -46.4483913 -46.437214 0.002794325422 0.0007102028506 0.001505586265 0.0001795299097
203 4 -46.43168209 -46.422628 0.002263521879 0.0007374332593 0.001601713458 0.0002609325889
204 4 -46.45732644 -46.443535 0.003447860229 0.0009811025479 0.001590304373 0.0001690672267
205 4 -46.45144079 -46.439922 0.002879696359 0.0008698700052 0.001530493385 0.0001528171012
206 4 -46.44960522 -46.437675 0.002982555601 0.001124407284 0.002440246094 0.0004061057523
207 4 -46.45839808 -46.445558 0.00321001895 0.0006780842222 0.00113392416 0.000119607554
208 4 -46.45130112 -46.439106 0.003048781038 0.0009934671883 0.001830731002 0.0002451687774
209 4 -46.45826105 -46.443073 0.003797013289 0.0004759445981 0.0005766870902 2.863834817e-05
210 4 -46.4536082 -46.4397 0.003477049489 0.0006982622425 0.001204174406 0.0001154782854
211 4 -46.44819434 -46.436374 0.002955085315 0.0007363684563 0.001461656594 0.000227755017
212 4 -46.43668282 -46.426557 0.002531453858 0.0007326220437 0.001359624213 0.0001251472555
213 4 -46.44485583 -46.434009 0.002711707886 0.0008706470934 0.001391131194 0.000154154246
214 4 -46.44732696 -46.436262 0.002766239014 0.001116549358 0.002503347159 0.0003211377452
215 4 -46.44414241 -46.434505 0.002409352156 0.0008685662197 0.001041637173 4.942106532e-05
216 4 -46.45095913 -46.438768 0.003047783482 0.0008482298112 0.001098285027 8.657909698e-05
217 4 -46.45111242 -46.440254 0.002714605494 0.0004892442432 0.0006069892915 5.824568303e-05
218 4 -46.43463407 -46.42286 0.002943517152 0.0004976409933 0.0007365242698 7.56490626e-05
219 4 -46.42611144 -46.418078 0.002008360372 0.001053243547 0.002028412187 0.000247338032
220 4 -46.45344976 -46.440513 0.003234189607 0.0007024129924 0.001158189967 0.0001371889055
221 4 -46.41584187 -46.409824 0.001504467109 0.0007558579981 0.001759573812 0.0002386003094
222 4 -46.45494987 -46.440329 0.003655216632 0.0005034619982 0.0009534044263 0.0001064495098
223 4 -46.45000759 -46.43773 0.003069396487 0.0006831478013 0.000926180328 7.390298377e-05
224 4 -46.42538863 -46.416525 0.002215907123 0.000560599365 0.0007573664899 5.946406007e-05
225 4 -46.45386072 -46.440293 0.003391930453 0.0006980795424 0.0007725386722 1.864508136e-05
226 4 -46.4527969 -46.43839 0.003601726065 0.0005103417146 0.0005612022808 1.656002404e-05
227 4 -46.45374294 -46.438916 0.003706733816 0.0006956794337 0.001650878554 0.0002154168005
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7382324 -279.068761 0.01377202451 2.284683406 1.756353161 0.04751224394
229 24 -279.9002507 -279.784296 0.004831445545 0.9481151461 0.9057668891 0.02409180554
230 24 -279.9918075 -279.901657 0.003756271667 0.2793784453 0.001565946359 0.01127793275
231 24 -279.6313187 -279.584238 0.001961694306 1.57338011 1.035572248 0.05514619987
232 24 -279.9002531 -279.784283 0.004832089167 0.9481047762 0.9056396189 0.02412078143
233 24 -279.1795773 -279.302158 0.005107529101 2.389139849 1.771965137 0.0627816449
234 24 -279.5878399 -279.55564 0.001341660725 1.951073445 1.405626506 0.05372971747
235 24 -279.0088798 -279.246939 0.009919133334 1.576147581 0.4813964151 0.08186449467
236 24 -279.1795813 -279.302157 0.005107321887 2.389137675 1.771953347 0.06278210659
237 24 -279.0090282 -279.246935 0.009912782183 1.57532999 0.4809484798 0.0819268509
238 24 -279.9917731 -279.896025 0.0039895042 0.2807077044 0.01060549839 0.01126058485
239 24 -279.6315786 -279.584237 0.001972565712 1.572277087 1.035836121 0.05511263857
240 24 -278.8595321 -279.124427 0.01103728772 2.385330124 1.809545887 0.06238949742
241 24 -279.290687 -279.379366 0.00369495706 1.77897355 0.8982692706 0.07654370305
242 24 -279.2906302 -279.37937 0.00369749241 1.778936654 0.898081355 0.07655073931
243 24 -278.8595298 -279.124427 0.01103738145 2.385329675 1.809523374 0.06238536088
244 24 -279.9918075 -279.901657 0.003756271669 0.2793784435 0.001570374478 0.011277314
245 24 -279.9048857 -279.79264 0.004676905963 0.8363517268 0.8392614852 0.02424553921
246 24 -279.9917731 -279.896025 0.003989504198 0.2807077062 0.01060243293 0.01126103846
247 24 -278.8957641 -279.206496 0.01294716356 1.389207507 0.005326518563 0.06646826388
248 24 -279.5878443 -279.55564 0.00134184561 1.951065559 1.4056319 0.05372884088
249 24 -279.9048965 -279.79264 0.004677356141 0.8363655662 0.8392625708 0.02424785085
228 24 -278.7403996 -279.068761 0.01368172585 2.282668765 1.756353161 0.04745635621
229 24 -279.902595 -279.784296 0.004929123727 0.9479314842 0.9057668891 0.02403120765
230 24 -279.9942014 -279.901657 0.003856015687 0.2795933101 0.001565946359 0.0112066586
231 24 -279.6335344 -279.584238 0.002054016411 1.573004205 1.035572248 0.05514377879
232 24 -279.9025974 -279.784283 0.004929767548 0.9479210851 0.9056396189 0.02406018395
233 24 -279.1817177 -279.302158 0.005018346056 2.388096522 1.771965137 0.06275542554
234 24 -279.5900705 -279.55564 0.001434605687 1.950503628 1.405626506 0.05370441108
235 24 -279.0106063 -279.246939 0.009847193964 1.577003359 0.4813964151 0.08190583553
236 24 -279.1817217 -279.302157 0.005018138478 2.38809433 1.771953347 0.06275588691
237 24 -279.0107548 -279.246935 0.009840841391 1.576191871 0.4809484798 0.0819682417
238 24 -279.9941671 -279.896025 0.004089255691 0.2809227586 0.01060549839 0.01118927819
239 24 -279.6337951 -279.584237 0.00206491951 1.571895405 1.035836121 0.05510997364
240 24 -278.8616595 -279.124427 0.01094864463 2.383512193 1.809545887 0.0623280124
241 24 -279.2927133 -279.379366 0.003610531154 1.779238829 0.8982692706 0.07658702095
242 24 -279.292656 -279.37937 0.003613082746 1.779203263 0.898081355 0.07659404869
243 24 -278.8616573 -279.124427 0.01094873855 2.383511756 1.809523374 0.06232387549
244 24 -279.9942014 -279.901657 0.003856015688 0.2795933082 0.001570374478 0.01120603917
245 24 -279.9072278 -279.79264 0.00477449117 0.8361247371 0.8392614852 0.02418251871
246 24 -279.9941671 -279.896025 0.004089255689 0.2809227604 0.01060243293 0.01118973248
247 24 -278.8973689 -279.206496 0.01288029696 1.390234611 0.005326518563 0.06648378424
248 24 -279.590075 -279.55564 0.001434790892 1.950495714 1.4056319 0.05370353348
249 24 -279.9072386 -279.79264 0.004774943074 0.8361385597 0.8392625708 0.02418484006
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1435734 -345.175835 0.001075386113 2.717393449 1.057395322 0.1392061332
251 30 -346.8207444 -346.361714 0.01530101338 1.632225994 1.220284939 0.1010618001
252 30 -346.3056269 -345.795524 0.01700342918 2.43625089 2.112860875 0.1171604165
253 30 -344.8845648 -345.164602 0.009334573569 3.314886861 1.765832199 0.1576026095
254 30 -346.9661414 -346.593523 0.01242061459 1.328208657 0.01148867129 0.08673185654
255 30 -346.7932474 -346.396186 0.01323537842 1.743706276 0.9954683928 0.09785567509
256 30 -345.094893 -345.319406 0.007483766396 3.755213098 1.772040852 0.1804942063
257 30 -345.6473352 -345.594794 0.001751373352 3.430007295 1.516014157 0.166929144
258 30 -346.2842442 -345.98566 0.009952805903 2.707687205 1.406252265 0.1355684131
259 30 -345.7059088 -345.383994 0.01073049498 2.464244982 0.963574308 0.1337798078
260 30 -346.9657698 -346.582564 0.01277352626 1.328980106 0.0126740587 0.08673475441
261 30 -345.3306014 -345.452139 0.004051253509 4.516093982 2.787719406 0.1519626462
262 30 -346.9661483 -346.593523 0.01242084212 1.328192969 0.01148834 0.08673108839
263 30 -345.5932318 -345.281949 0.0103760945 2.924150717 1.873142686 0.1300217772
264 30 -346.1568645 -345.928661 0.00760678239 3.427728983 2.100874472 0.1330000157
265 30 -344.6837736 -345.111657 0.01426278042 4.880527606 3.358068319 0.151784009
266 30 -346.813467 -346.367123 0.01487813185 1.700985663 1.335797131 0.101384648
267 30 -346.9657198 -346.582565 0.01277182504 1.328968197 0.01254743735 0.0867357365
268 30 -344.5284163 -344.91356 0.01283812304 4.310231649 3.441834403 0.1293891198
269 30 -346.3467475 -345.836703 0.01700148233 2.178083206 1.608769148 0.1177911659
270 30 -344.9133487 -344.984307 0.002365276323 3.519968317 2.542628782 0.1220569779
271 30 -346.783987 -346.393931 0.01300186623 1.941982218 1.211680725 0.09899439275
250 30 -345.1428414 -345.175835 0.001099787032 2.717783385 1.057395322 0.1393371016
251 30 -346.8213325 -346.361714 0.01532061708 1.632098098 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044407 2.435031125 2.112860875 0.1171529226
253 30 -344.8834516 -345.164602 0.009371679395 3.314987486 1.765832199 0.1576958867
254 30 -346.9668291 -346.593523 0.01244353772 1.327935534 0.01148867129 0.08670065173
255 30 -346.7938009 -346.396186 0.0132538312 1.743989431 0.9954683928 0.09783463272
256 30 -345.0939055 -345.319406 0.007516682493 3.756566848 1.772040852 0.1806000975
257 30 -345.6468551 -345.594794 0.001735368706 3.432645848 1.516014157 0.1670589872
258 30 -346.2843474 -345.98566 0.009956245535 2.70956355 1.406252265 0.1356658485
259 30 -345.7058793 -345.383994 0.01072951148 2.464665654 0.963574308 0.1338994198
260 30 -346.9664564 -346.582564 0.01279641292 1.328706417 0.0126740587 0.08670344935
261 30 -345.3305432 -345.452139 0.004053194932 4.515828747 2.787719406 0.1519418932
262 30 -346.966836 -346.593523 0.01244376542 1.327919804 0.01148834 0.08669988204
263 30 -345.5935851 -345.281949 0.01038786975 2.922665553 1.873142686 0.1300383725
264 30 -346.157169 -345.928661 0.007616932966 3.42803556 2.100874472 0.1330089568
265 30 -344.6836135 -345.111657 0.01426811668 4.878136445 3.358068319 0.1517605659
266 30 -346.8140968 -346.367123 0.01489912595 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.01279470818 1.32869539 0.01254743735 0.08670444021
268 30 -344.5284456 -344.91356 0.0128371469 4.306797384 3.441834403 0.1293440407
269 30 -346.3471174 -345.836703 0.01701381173 2.177883948 1.608769148 0.1178087927
270 30 -344.9135302 -344.984307 0.002359225747 3.517317789 2.542628782 0.1220929661
271 30 -346.7846048 -346.393931 0.01302245885 1.941770223 1.211680725 0.09898842711
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.739565 -1105.601723 0.008621583816 31.15965214 31.39853886 0.5823239075
273 100 -1098.991597 -1099.673012 0.006814146231 34.32659756 32.03167218 0.6352166962
274 100 -1123.745368 -1121.31506 0.02430308256 23.69915007 20.81076453 0.4839950796
272 100 -1104.74829 -1105.601723 0.008534329527 31.13590647 31.39853886 0.5826598147
273 100 -1099.007356 -1099.673012 0.0066565578 34.30763543 32.03167218 0.6355970483
274 100 -1123.744375 -1121.31506 0.02429315292 23.69463263 20.81076453 0.4843518844
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9917734 -279.911828 0.003331057696 0.2807079749 0.002753093533 0.01162886371
276 48 -551.0920681 -555.359452 0.08890383212 6.531086641 0.003020630398 0.1946220202
277 40 -458.20741 -459.216162 0.02521880116 5.604061836 5.0461364 0.1096934066
278 40 -459.8549957 -461.144076 0.03222700714 2.687870634 0.005582740008 0.08164463561
279 24 -279.8950423 -279.635146 0.01082901273 1.236357135 1.288799837 0.008641996643
280 30 -346.9661418 -346.592525 0.01245389464 1.32820787 0.008446203407 0.08667572604
281 30 -345.8862173 -345.744506 0.004723709152 3.991663525 3.124961367 0.08608491431
275 24 -279.9941674 -279.911828 0.003430809204 0.2809230256 0.002753093533 0.01155715983
276 48 -551.0953781 -555.359452 0.08883487273 6.541312703 0.003020630398 0.1949601978
277 40 -458.209131 -459.216162 0.02517577418 5.605061401 5.0461364 0.1098503633
278 40 -459.8554229 -461.144076 0.03221632791 2.691145801 0.005582740008 0.08174929968
279 24 -279.8970746 -279.635146 0.0109136908 1.238573471 1.288799837 0.00864438359
280 30 -346.9668295 -346.592525 0.01247681782 1.327934746 0.008446203407 0.08664452129
281 30 -345.8871537 -345.744506 0.004754922064 3.992236538 3.124961367 0.08594721613
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46682753 -66.990732 0.06548805819 5.17448502e-15 0 8.027432885e-16
283 8 -72.67578024 -72.957807 0.03525334535 2.841820546e-14 0 4.560877139e-15
284 8 -94.20653175 -94.145745 0.007598344185 1.678531385e-14 0 2.302151037e-15
285 8 -94.43927158 -94.554682 0.01442630275 4.775898499e-15 0 6.795230022e-16
286 8 -79.39753931 -79.438363 0.00510296105 1.323760687e-14 0 1.874874677e-15
287 8 -69.38832129 -69.627817 0.0299369641 3.986371618e-15 0 6.400045424e-16
288 8 -83.05402164 -82.604907 0.05613932954 5.226127341e-15 0 8.277522186e-16
289 8 14.37293644 14.89048 0.0646929453 6.343430656e-14 0 8.762720728e-15
290 8 -94.13339409 -94.367599 0.02927561391 1.538398846e-14 0 2.35349511e-15
291 8 -89.38568538 -89.248227 0.01718229688 3.942270452e-15 0 6.818908863e-16
292 8 -87.49574248 -87.211997 0.03546818493 7.611887545e-15 0 1.117161919e-15
293 8 -93.42101457 -93.66897 0.03099442931 2.670094754e-15 0 4.096228012e-16
294 8 -8.049148801 -7.989166 0.007497850121 1.099569322e-13 0 1.640342322e-14
295 8 -85.37651569 -84.982834 0.04921021143 2.752264399e-15 0 4.211041238e-16
296 8 -92.3728451 -92.536373 0.02044098727 2.339848629e-14 0 3.678481131e-15
297 8 -26.56899092 -26.77612 0.02589113505 6.556385555e-14 0 1.064981458e-14
298 8 -77.90813419 -77.544107 0.04550339823 4.600904621e-15 0 7.666032161e-16
299 8 -80.5551249 -80.114217 0.05511348692 6.241492638e-15 0 9.623378483e-16
300 8 -41.83274682 -42.143041 0.03878677216 3.157135171e-14 0 5.514898739e-15
301 8 -91.02030722 -91.040671 0.002545472853 6.052038514e-15 0 9.885755409e-16
302 8 -84.76787966 -84.499231 0.03358108223 3.823853114e-14 0 6.614428334e-15
303 8 -60.71187892 -61.825173 0.1391617595 1.155900056e-14 0 2.055032938e-15
304 8 -91.58070801 -91.156873 0.05297937619 3.671930727e-15 0 6.16967505e-16
305 8 -54.2846398 -54.658744 0.04676302529 1.006119072e-13 0 1.808429748e-14
306 8 -72.29200885 -72.277255 0.001844230868 2.120327507e-15 0 3.116177744e-16
307 8 -75.14312704 -74.923334 0.02747413 3.706717068e-15 0 5.906552735e-16
308 8 -64.41633223 -64.798066 0.04771672086 1.338680026e-14 0 2.246322341e-15
309 8 -93.30008393 -93.048342 0.03146774182 1.033189149e-14 0 1.562935877e-15
310 8 -63.56291596 -64.38702 0.1030130045 4.346028334e-15 0 7.733433396e-16
311 8 -88.81153822 -88.352871 0.05733340189 1.462068615e-14 0 2.353784846e-15
282 8 -66.46788051 -66.990732 0.06535643582 6.057269679e-15 0 1.08814144e-15
283 8 -72.67646146 -72.957807 0.03516819262 1.49653246e-14 0 2.12575906e-15
284 8 -94.20621366 -94.145745 0.007558582558 1.690390922e-14 0 2.283648507e-15
285 8 -94.43981933 -94.554682 0.01435783333 5.511032744e-15 0 8.908843469e-16
286 8 -79.39814886 -79.438363 0.005026767453 2.227205992e-14 0 3.910934077e-15
287 8 -69.38946963 -69.627817 0.02979342167 4.633723718e-15 0 8.560137552e-16
288 8 -83.05531805 -82.604907 0.05630138139 6.071592633e-15 0 1.057169398e-15
289 8 14.36690687 14.89048 0.06544664101 4.596791613e-14 0 8.10493527e-15
290 8 -94.13472519 -94.367599 0.02910922629 9.390270243e-15 0 1.466473868e-15
291 8 -89.38757156 -89.248227 0.01741807019 7.997760994e-15 0 1.303861533e-15
292 8 -87.49741164 -87.211997 0.03567683057 7.156063823e-15 0 1.122366089e-15
293 8 -93.42285178 -93.66897 0.03076477717 2.663804413e-15 0 4.330517732e-16
294 8 -8.051873231 -7.989166 0.007838403922 7.579466232e-14 0 1.123958963e-14
295 8 -85.3779751 -84.982834 0.04939263779 2.382421502e-15 0 3.674722563e-16
296 8 -92.37490481 -92.536373 0.02018352409 1.428724363e-14 0 2.30559206e-15
297 8 -26.56925158 -26.77612 0.02585855278 1.034476888e-13 0 1.610535502e-14
298 8 -77.90929192 -77.544107 0.04564811454 3.20701921e-15 0 5.532683686e-16
299 8 -80.55632181 -80.114217 0.05526310123 6.42481766e-15 0 9.159339953e-16
300 8 -41.83202596 -42.143041 0.0388768804 5.954009009e-14 0 9.80060803e-15
301 8 -91.02235339 -91.040671 0.00228970109 7.591454572e-15 0 1.222329529e-15
302 8 -84.76781055 -84.499231 0.03357244406 3.313148845e-14 0 6.116526556e-15
303 8 -60.71236155 -61.825173 0.1391014316 1.209915349e-14 0 2.343033175e-15
304 8 -91.5794594 -91.156873 0.05282330056 3.778078377e-15 0 6.054907733e-16
305 8 -54.28408458 -54.658744 0.04683242805 8.946701467e-14 0 1.59030249e-14
306 8 -72.29317828 -72.277255 0.001990409414 1.611086546e-15 0 2.696049402e-16
307 8 -75.14428628 -74.923334 0.02761903557 5.435648062e-15 0 1.006925663e-15
308 8 -64.41647714 -64.798066 0.04769860736 9.996876512e-15 0 1.550553667e-15
309 8 -93.29905733 -93.048342 0.0313394163 1.124272826e-14 0 1.789739536e-15
310 8 -63.56375833 -64.38702 0.1029077086 3.673667976e-15 0 5.832917338e-16
311 8 -88.81067445 -88.352871 0.05722543137 1.392545098e-14 0 2.399158707e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38910528 -16.763625 0.1872598594 4.957304317e-16 0 1.804112415e-16
313 2 16.1978168 16.314145 0.05816409801 6.277474491e-14 0 2.294056149e-14
314 2 -21.2421415 -21.209071 0.01653524804 1.620246971e-15 0 5.285129337e-16
315 2 -15.80530345 -15.780524 0.0123897241 3.064212392e-14 0 1.189199925e-14
316 2 -19.05520349 -19.002205 0.02649924662 3.082601307e-15 0 9.166978779e-16
317 2 -22.67402611 -22.620568 0.0267290528 8.075393979e-16 0 2.821816854e-16
318 2 4.04361641 4.096885 0.02663429478 3.409322692e-14 0 7.334410856e-15
319 2 56.21267076 56.26276 0.02504461782 1.045110008e-13 0 3.466044477e-14
320 2 -22.55798544 -22.585113 0.01356378248 2.791195409e-15 0 1.133352671e-15
321 2 -21.759853 -21.795501 0.01782399829 7.327682229e-16 0 2.729298269e-16
322 2 33.30959212 33.110078 0.09975706113 2.608204807e-14 0 1.001108918e-14
323 2 -20.82144302 -20.885998 0.03227749218 1.29473141e-15 0 4.718447855e-16
324 2 -23.55227842 -23.601336 0.02452879133 8.623950905e-16 0 2.698714733e-16
325 2 -23.17136125 -23.207313 0.01797587297 1.940575282e-15 0 5.193699917e-16
326 2 -19.78163099 -19.898089 0.05822900548 7.785997082e-15 0 3.158353209e-15
327 2 -23.45016872 -23.405474 0.02234735902 1.731236647e-15 0 6.002143227e-16
328 2 -4.652273633 -4.781324 0.06452518326 8.254896334e-15 0 2.892940517e-15
329 2 -18.67523593 -18.864936 0.09485003592 5.236911533e-16 0 1.850371708e-16
330 2 -17.53430073 -17.813086 0.1393926363 5.861620101e-16 0 2.127927464e-16
331 2 -11.04791467 -11.197201 0.07464316616 6.91297252e-15 0 2.257453483e-15
332 2 -23.68480234 -23.696705 0.005951328801 1.205354479e-15 0 4.030340876e-16
312 2 -16.38936242 -16.763625 0.1871312905 5.424777373e-16 0 1.572815952e-16
313 2 16.19675432 16.314145 0.05869533785 4.372137774e-14 0 1.622197747e-14
314 2 -21.24238574 -21.209071 0.01665736958 1.16110735e-15 0 3.330708051e-16
315 2 -15.80560502 -15.780524 0.01254051053 1.420388091e-14 0 5.205579891e-15
316 2 -19.05526775 -19.002205 0.02653137293 3.169145488e-15 0 1.098976121e-15
317 2 -22.67434567 -22.620568 0.02688883641 1.683622194e-15 0 6.106226635e-16
318 2 4.043110487 4.096885 0.02688725633 1.809041237e-14 0 5.718805059e-15
319 2 56.2105911 56.26276 0.02608445231 1.140356848e-13 0 4.003270606e-14
320 2 -22.55797904 -22.585113 0.01356697879 6.022384305e-15 0 2.414735079e-15
321 2 -21.75972417 -21.795501 0.01788841584 1.23442123e-15 0 4.163336342e-16
322 2 33.30678917 33.110078 0.09835558506 3.94162213e-14 0 1.461273232e-14
323 2 -20.82125169 -20.885998 0.03237315586 6.093597404e-16 0 1.942890293e-16
324 2 -23.55239721 -23.601336 0.02446939279 2.271190967e-15 0 7.326089605e-16
325 2 -23.17147126 -23.207313 0.01792086923 9.482877211e-16 0 2.944909139e-16
326 2 -19.78146338 -19.898089 0.05831281148 6.782476854e-15 0 2.729298269e-15
327 2 -23.45038238 -23.405474 0.0224541894 1.460592871e-15 0 4.651950121e-16
328 2 -4.653232291 -4.781324 0.06404585427 4.474242964e-15 0 1.639313685e-15
329 2 -18.67517238 -18.864936 0.0948818075 9.872756175e-16 0 3.215020842e-16
330 2 -17.53439276 -17.813086 0.1393466191 9.984294363e-16 0 2.683038976e-16
331 2 -11.04889659 -11.197201 0.0741522046 7.74703266e-15 0 2.267283583e-15
332 2 -23.68489671 -23.696705 0.005904145055 1.359474355e-15 0 4.753142324e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13245616 -19.075994 0.01411554011 1.012980454e-14 0 2.46442429e-15
334 4 -35.26046182 -34.873619 0.09671070597 5.837526537e-16 0 1.29779e-16
335 4 -43.93354781 -43.950003 0.004113797357 6.443604607e-16 0 1.338628282e-16
336 4 -41.03647985 -40.991909 0.01114271223 2.440953441e-15 0 5.454259729e-16
337 4 -43.42205361 -43.453929 0.007968847766 2.58821602e-14 0 7.42209119e-15
338 4 -42.6736821 -42.686077 0.003098724471 8.534646679e-16 0 1.948311304e-16
339 4 -33.58828334 -33.224653 0.09090758474 1.298245539e-15 0 2.847837706e-16
340 4 -27.0108603 -26.862709 0.03703782458 6.890376221e-15 0 1.631485625e-15
341 4 -25.58990346 -25.519883 0.01750511523 6.808651527e-16 0 1.754961917e-16
342 4 3.443722034 3.463071 0.0048372414 1.594878024e-14 0 3.956781711e-15
343 4 -31.90696129 -31.59595 0.07775282159 6.891809889e-16 0 1.396452398e-16
344 4 -45.05993689 -45.100466 0.01013227683 3.56903005e-15 0 7.930117857e-16
345 4 -46.039243 -46.052258 0.003253750009 1.585001946e-15 0 3.567747949e-16
346 4 -30.24271786 -30.001189 0.06038221437 3.20003589e-16 0 6.461844948e-17
347 4 -22.95795839 -22.8504 0.02688959865 8.887394019e-16 0 2.19081119e-16
348 4 -9.128439257 -9.164691 0.009062935693 1.155430565e-14 0 2.868365268e-15
349 4 -24.21746414 -24.150343 0.0167802854 5.519474667e-16 0 1.408017221e-16
350 4 -46.44734845 -46.426795 0.005138363316 2.775037096e-15 0 6.187180398e-16
351 4 -28.62047398 -28.451145 0.04233224621 2.291921127e-15 0 6.088156599e-16
352 4 40.31818069 40.341566 0.00584632767 4.357282286e-14 0 1.020760986e-14
353 4 19.51441877 19.617912 0.02587330716 5.234134593e-14 0 9.947782204e-15
354 4 -27.06295747 -26.954384 0.02714336746 1.19404055e-15 0 3.132621477e-16
355 4 -46.36799248 -46.323696 0.01107411994 2.747504088e-15 0 7.297403422e-16
356 4 -45.87265693 -45.828947 0.01092748347 3.952003148e-15 0 1.074372073e-15
357 4 -38.47117543 -38.16029 0.07772135871 1.951572391e-15 0 4.229834076e-16
358 4 -33.06704508 -32.919741 0.03682601876 1.749498822e-14 0 4.887005152e-15
359 4 -41.34498198 -41.272675 0.01807674465 4.746267807e-15 0 1.310493236e-15
360 4 -39.95811085 -39.753322 0.05119721229 1.477376105e-15 0 3.601645855e-16
361 4 -37.66147647 -37.547435 0.02851036667 5.46157004e-15 0 1.380406206e-15
362 4 -36.89685406 -36.52595 0.09272601516 7.492584776e-16 0 1.281526968e-16
363 4 -45.03321345 -45.016087 0.004281611349 1.832232641e-15 0 4.403306423e-16
333 4 -19.13390888 -19.075994 0.01447871876 1.273268975e-14 0 3.188827195e-15
334 4 -35.26038882 -34.873619 0.09669245378 8.310734341e-16 0 1.752432111e-16
335 4 -43.93272346 -43.950003 0.004319884179 9.979802493e-16 0 2.408374426e-16
336 4 -41.03733831 -40.991909 0.01135732777 4.062656018e-15 0 1.063602331e-15
337 4 -43.4228254 -43.453929 0.007775899238 4.933391891e-15 0 1.217897853e-15
338 4 -42.67289279 -42.686077 0.00329605328 2.42997819e-15 0 6.737955101e-16
339 4 -33.58842758 -33.224653 0.09094364569 1.072616152e-15 0 2.181414771e-16
340 4 -27.01189372 -26.862709 0.03729618125 6.448905996e-15 0 1.498173376e-15
341 4 -25.59030438 -25.519883 0.0176053459 2.724178728e-16 0 7.300294628e-17
342 4 3.441093754 3.463071 0.00549431157 1.979296121e-14 0 4.91446709e-15
343 4 -31.9073245 -31.59595 0.07784362414 6.405429732e-16 0 1.804112415e-16
344 4 -45.06068744 -45.100466 0.009944641126 3.191958128e-15 0 6.849575526e-16
345 4 -46.03981427 -46.052258 0.003110932539 1.935938964e-15 0 4.672188562e-16
346 4 -30.24326213 -30.001189 0.06051828244 1.313827442e-15 0 3.176712365e-16
347 4 -22.957351 -22.8504 0.02673775051 6.529937899e-16 0 1.341519488e-16
348 4 -9.130654754 -9.164691 0.0085090615 1.130373821e-14 0 2.863685128e-15
349 4 -24.21746226 -24.150343 0.01677981464 9.737996585e-16 0 2.064320936e-16
350 4 -46.44761241 -46.426795 0.005204351752 1.56763727e-15 0 3.978299172e-16
351 4 -28.62111495 -28.451145 0.04249248789 6.40882008e-15 0 1.817556522e-15
352 4 40.31615798 40.341566 0.006352005877 3.315916231e-14 0 7.384887244e-15
353 4 19.51151427 19.617912 0.0265994317 3.917346531e-14 0 8.962390166e-15
354 4 -27.06356399 -26.954384 0.02729499709 1.612930925e-15 0 4.203813223e-16
355 4 -46.3678929 -46.323696 0.01104922418 1.715240678e-15 0 4.232725281e-16
356 4 -45.87221055 -45.828947 0.0108158872 2.685038148e-15 0 6.649773325e-16
357 4 -38.47076405 -38.16029 0.07761851257 1.302073781e-15 0 3.38849319e-16
358 4 -33.06813794 -32.919741 0.03709923582 6.640920241e-15 0 1.428544782e-15
359 4 -41.34431996 -41.272675 0.01791123884 5.54422184e-15 0 1.493061588e-15
360 4 -39.95757678 -39.753322 0.05106369477 1.24774208e-15 0 2.938680027e-16
361 4 -37.66252943 -37.547435 0.02877360765 3.335165816e-15 0 7.727470284e-16
362 4 -36.89659258 -36.52595 0.09266064604 9.861426167e-16 0 2.36066953e-16
363 4 -45.03250721 -45.016087 0.004105053609 1.990177715e-15 0 4.923723466e-16

26
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -2,19 +2,19 @@
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012901 0.025804 0.122412 0.259831
All files 363 4224 0.012917 0.025797 0.122473 0.260052
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

364
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod
View File

@ -1,183 +1,183 @@
POD_coefficients: 182
-3.94527232
92.32934912
12.98313216
-18.86524288
10.82232704
-11.62056448
3.94343712
4.66799616
617.49547008
153.35171072
-284.9639424
-202.24667648
4.44231264
-55.78038272
-12.48399232
36.3866368
30.49887744
-1.62618432
-4.89397344
-2.61312352
-1.107164
-2.58003872
0.37452592
0.44784188
1.34722304
0.1885077
0.2078843
-0.55467748
0.18019144
-0.57679096
-1.47844816
-0.4932048
1.15402472
-2.412816
0.4661994
1.21881568
0.94750264
-1.2188784
591.11288832
217.3985792
-80.13748224
1.06928592
15.0489984
-22.05083648
-10.93245184
9.636176
-6.44064704
-4.30975552
-1.1579408
-0.12305366
-525.90792704
-22.51588352
123.1156736
-10.03066368
10.74324608
3.95297504
28.05252352
-11.0451008
-8.44524928
22.11794688
10.45550976
-2.40706112
-1.14600768
-0.00668925
-0.2119743
-0.55405584
0.22811202
0.3210901
89.84088576
40.88452096
8.91237952
7.25682688
-18.24219776
10.16565696
3.24463456
-0.12045218
0.16989246
0.34473536
0.79330576
0.30143102
-41.70761984
-19.36576128
1.6049928
-13.29257216
20.02426496
-8.34949632
15.53657728
-3.35441344
-6.47735808
-1.56312304
-0.48272852
-0.54668344
-0.9898212
-0.15047222
0.20606766
0.04397469
0.03908651
-0.07568109
94.76960256
26.14862592
-4.53655456
2.44755824
-2.63574048
0.38583136
3.83396
-0.06791065
-0.56260288
0.25913076
-0.2410733
-0.05242162
-67.16478976
-27.03849984
-4.70429952
3.96050144
-4.35520256
1.81293792
-6.53087808
3.0610016
4.62646944
-2.36316512
2.7848432
-0.92978584
0.59506184
0.26661618
0.1572136
-0.16309499
-0.01827348
0.01930086
5.22599968
3.0715472
1.12823776
-0.63324772
0.30278226
-0.07777732
-4.61314112
-1.295212
0.15479279
-0.13746653
-0.20166084
0.10821864
-22.30655744
-8.67966464
-1.08374856
0.77539128
-0.73844944
0.35813552
9.71168896
3.16638784
-0.10168001
0.03882639
-0.24453568
0.07870283
-0.04427022
0.26615414
0.1945885
0.01353666
-0.01735082
0.01017888
38.30063872
13.40184192
-0.02111453
0.32335284
-1.2265348
0.39659992
-3.73598848
-1.36123424
-0.08680533
0.13354167
-0.04804518
0.01303278
-17.8245376
-6.11813632
0.12991374
0.0453523
0.23031446
-0.02868385
0.0721191
0.3787382
0.20705486
0.04774843
-0.10958041
0.06041247
-4.35181
3.57826
-2.25502
-4.84612
2.06318
-1.17070
0.23842
9.17167
36.02514
16.65252
-141.18333
37.17591
0.46027
-9.76162
-0.03670
15.64513
2.29803
0.02144
2.69735
-0.35336
0.51109
-2.36290
0.18617
-0.13080
1.02666
0.21513
0.08076
-0.28347
-0.45059
-0.24762
-1.13671
-0.30577
0.60501
-0.31283
0.10639
0.06960
0.21960
0.10427
0.80195
11.41453
10.26075
0.03928
-18.86130
4.47407
-1.76876
0.92501
-0.42646
-0.35843
0.56612
0.79352
5.65273
-8.75267
6.22282
4.34612
10.19999
-6.53339
7.16666
-2.19251
-5.90802
-3.52149
7.97278
-0.21106
-0.01015
-0.01023
-0.03088
-0.10222
0.05365
0.08037
-3.17585
3.45679
0.79285
2.38321
-0.69794
1.44777
-0.03352
0.05645
-0.01901
0.01922
0.05401
0.02095
1.45626
-1.58812
-1.41182
-2.18127
3.04907
-1.09300
3.03774
-1.07252
-0.50263
-0.81150
0.35992
-0.64600
-0.04245
-0.00112
0.02894
-0.04382
-0.06556
-0.00052
4.67530
-0.11815
-1.52427
0.17073
0.20233
-0.36858
0.61744
-0.20190
0.00816
-0.16194
-0.12948
0.02136
-2.19279
-0.62514
-0.20031
0.27622
-0.58118
0.21792
-1.82293
0.32167
0.64550
0.11580
-0.02438
0.08057
0.19538
-0.04119
-0.00323
-0.06530
-0.02547
0.01404
0.22352
0.48197
0.10716
0.25684
-0.65068
0.31428
-0.06946
-0.11924
-0.05467
-0.12105
-0.03980
0.00295
-2.14418
-0.82348
-0.23085
0.24927
-0.36680
0.16710
1.20412
0.47758
0.11105
-0.09588
0.03722
-0.00309
-0.29879
0.06462
0.10236
0.02276
-0.06012
0.02985
12.06883
3.39997
-0.85591
0.77482
-1.13392
0.40511
-0.08007
0.07161
0.05978
0.02408
-0.06032
0.02307
-10.24099
-2.49351
1.14055
-0.70456
0.99991
-0.33864
2.43470
1.16557
0.23708
-0.03482
-0.05280
0.02735

2
examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod
View File

@ -35,4 +35,4 @@ quadratic_pod_potential 1
basename_for_output_files Ta
# number of digits after the decimal point
precision_for_pod_coefficients 8
precision_for_pod_coefficients 5

726
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod
View File

@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -754.2432095 -754.220443 0.000355726775 8.184346679 8.398670477 0.05520650439
2 64 -753.8005223 -753.865255 0.001011448983 9.176637615 9.134430545 0.06794465293
3 64 -754.0913906 -754.0221 0.001082666091 8.797605942 9.017261102 0.06121509664
4 64 -754.2507486 -754.279613 0.0004510061278 8.349196905 8.381725092 0.06595599709
5 64 -753.8234537 -753.777209 0.0007225742143 9.317055989 9.478314477 0.06365834394
6 64 -754.0438422 -754.048643 7.501319143e-05 8.392126632 8.465317938 0.06271402716
7 64 -754.3234877 -754.317603 9.194897734e-05 8.079370948 8.127690491 0.05729497765
8 64 -753.9936068 -753.969161 0.000381965301 9.336640974 9.425464952 0.0606225195
9 64 -754.1545653 -754.141988 0.0001965203276 8.689355001 8.821346913 0.05946368939
1 64 -754.2481472 -754.220443 0.000432878647 8.011515834 8.398670477 0.06376622696
2 64 -753.8045632 -753.865255 0.0009483097131 9.036675774 9.134430545 0.07283332162
3 64 -754.1013217 -754.0221 0.001237838955 8.637025552 9.017261102 0.06364801845
4 64 -754.2847418 -754.279613 8.013718275e-05 8.107731849 8.381725092 0.06510174989
5 64 -753.8382047 -753.777209 0.0009530575679 9.104259968 9.478314477 0.07200165786
6 64 -754.0793452 -754.048643 0.0004797226244 8.15219943 8.465317938 0.06707941457
7 64 -754.3310533 -754.317603 0.0002101611983 7.944092743 8.127690491 0.0598717421
8 64 -754.0070861 -753.969161 0.0005925790606 9.179445145 9.425464952 0.0669531693
9 64 -754.1450608 -754.141988 4.801265115e-05 8.574171761 8.821346913 0.0662850685
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -630.9428031 -631.019667 0.001423405107 15.97902479 16.625876 0.08589456479
11 54 -631.5429648 -631.719595 0.003270930523 15.31703691 15.58666626 0.0838609212
12 54 -631.29085 -631.386255 0.00176675959 15.51690481 15.92378883 0.08696374853
13 54 -632.4328476 -632.575826 0.002647747434 14.32680316 14.55977162 0.07964377736
14 54 -630.213271 -630.450212 0.004387797186 16.90274707 16.96340726 0.08259522454
15 54 -631.4712553 -631.669379 0.003668957735 15.87229608 16.05757315 0.08586540282
16 54 -632.2295415 -632.431277 0.003735841814 14.54841337 14.69810718 0.07786092723
17 54 -630.8097595 -630.960068 0.00278349076 15.73512941 15.99073148 0.08652666968
18 54 -623.3926877 -623.378198 0.0002683271105 24.61087334 24.67640432 0.1297360457
10 54 -630.8081938 -631.019667 0.003916170342 15.97497551 16.625876 0.1021118916
11 54 -631.4580138 -631.719595 0.004844095768 15.24068929 15.58666626 0.1043856979
12 54 -631.1667566 -631.386255 0.004064784452 15.46091769 15.92378883 0.1062824096
13 54 -632.3004949 -632.575826 0.005098723389 14.42619872 14.55977162 0.09839146563
14 54 -630.0894754 -630.450212 0.006680307355 16.78432621 16.96340726 0.1085102112
15 54 -631.3402508 -631.669379 0.006094966574 15.82894227 16.05757315 0.1000888353
16 54 -632.0447351 -632.431277 0.007158183519 14.73098499 14.69810718 0.09621572626
17 54 -630.7186535 -630.960068 0.004470638037 15.62236563 15.99073148 0.1063789635
18 54 -623.3884971 -623.378198 0.0001907245745 23.9739314 24.67640432 0.151910464
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9759307 -555.899463 0.001593077664 5.759795064 6.084617063 0.03821525337
20 48 -555.972809 -555.922478 0.001048562498 5.990361114 6.297071211 0.04789016849
21 48 -555.8584344 -555.800269 0.00121177946 5.768410718 6.021098636 0.03976183016
22 48 -556.2562936 -556.196151 0.001252970109 4.825391845 5.127955094 0.03820622539
23 48 -555.5822906 -555.488929 0.001945033902 6.667762985 7.050223459 0.05292479001
24 48 -556.0751901 -556.027926 0.0009846691144 5.407778594 5.611881174 0.03914437395
25 48 -556.0273544 -555.968399 0.001228236652 5.666047646 5.979217189 0.04173686339
26 48 -556.0665359 -556.047132 0.0004042472678 5.358695015 5.544452585 0.03883254412
27 48 -555.7866015 -555.747848 0.0008073652106 6.252744954 6.47892568 0.04606363688
19 48 -556.0112403 -555.899463 0.002328694428 5.300795502 6.084617063 0.07215974899
20 48 -555.9884374 -555.922478 0.001374153876 5.509768181 6.297071211 0.08438722956
21 48 -555.8765555 -555.800269 0.001589302588 5.420813071 6.021098636 0.0740441058
22 48 -556.2511474 -556.196151 0.001145757436 4.541855801 5.127955094 0.06609446776
23 48 -555.6590667 -555.488929 0.003544534571 6.087062882 7.050223459 0.09107538803
24 48 -556.1020652 -556.027926 0.001544566317 5.048524332 5.611881174 0.06751576417
25 48 -556.0607472 -555.968399 0.001923919948 5.209757393 5.979217189 0.08024044371
26 48 -556.0598014 -556.047132 0.0002639450117 4.995520585 5.544452585 0.07745355873
27 48 -555.8256421 -555.747848 0.001620709666 5.762703213 6.47892568 0.08480569623
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.69004199 -23.689367 0.0003374937199 0.0006255146818 0.0006222748589 1.793019531e-06
29 2 -23.69052305 -23.689888 0.0003175261373 0.0006150765877 0.0006166052222 1.146194216e-06
30 2 -23.69056263 -23.689996 0.0002833141541 0.0008771326151 0.0008810425642 1.79622827e-06
31 2 -23.69130332 -23.690957 0.0001731599712 9.772269089e-07 0 3.919224221e-07
32 2 -23.69105069 -23.690521 0.0002648453105 0.0005772166034 0.0005982273815 5.558697129e-06
33 2 -23.69087956 -23.69038 0.0002497823113 0.0005676058206 0.0005925723585 6.456195015e-06
34 2 -23.68984256 -23.689202 0.0003202809732 0.0006326505613 0.0006279363025 1.990348915e-06
35 2 -23.69093156 -23.690482 0.0002247802346 0.0008497751204 0.0008640138888 5.351724157e-06
36 2 -23.6904974 -23.689902 0.0002977011723 0.0006153301264 0.0006152154094 5.503250433e-07
37 2 -23.69109452 -23.690563 0.0002657576084 0.000589381761 0.0006038725031 3.493488433e-06
38 2 -23.69064583 -23.690207 0.0002194127683 0.001070415727 0.00107369735 1.339035901e-06
39 2 -23.68987038 -23.689285 0.0002926906305 0.0008947438287 0.000890013483 1.596831038e-06
40 2 -23.69035941 -23.689768 0.0002957056167 0.001080265112 0.001080249045 1.150959204e-06
41 2 -23.69044319 -23.68968 0.0003815950725 0.0008626146713 0.0008680034562 1.879263461e-06
42 2 -23.69074893 -23.690074 0.0003374631449 0.001356611666 0.001373818765 6.797046999e-06
43 2 -23.68892893 -23.688108 0.0004104662402 0.0006466025818 0.0006336134468 3.828872175e-06
44 2 -23.68980849 -23.689241 0.0002837473747 0.0008978405273 0.0008880101351 3.370167066e-06
45 2 -23.69017814 -23.68952 0.0003290717233 0.0008915332889 0.0008860011287 1.990481643e-06
46 2 -23.68727482 -23.686278 0.0004984083443 0.0006656146042 0.0006406777661 6.571312987e-06
47 2 -23.69060352 -23.690097 0.0002532611941 0.0007951684461 0.0008410160522 1.534368338e-05
48 2 -23.69117975 -23.690811 0.0001843766893 0.0008097247125 0.0008500070588 1.396888361e-05
49 2 -23.69088658 -23.690266 0.0003102888527 0.001007768436 0.001044322747 1.492267268e-05
50 2 -23.69109062 -23.690597 0.0002468091689 0.001028623998 0.001050833003 9.066407934e-06
51 2 -23.69121729 -23.690673 0.0002721437339 0.0005873649385 0.0006038907186 4.657466662e-06
52 2 -23.69104019 -23.690551 0.0002445973074 0.0008409095051 0.0008590064028 6.041000692e-06
53 2 -23.69114566 -23.690693 0.0002263303048 0.0008411771351 0.0008590110593 6.147417458e-06
54 2 -23.69085412 -23.69021 0.0003220598822 0.0008533313079 0.0008730051546 6.720290598e-06
55 2 -23.68965592 -23.688943 0.0003564609719 0.0008889712016 0.0008800306813 3.390539631e-06
56 2 -23.69079558 -23.690136 0.000329791418 0.0005726183987 0.000593996633 5.455901966e-06
57 2 -23.68834078 -23.687444 0.0004483888707 0.0009286338203 0.000903059245 9.047683369e-06
58 2 -23.69034796 -23.689801 0.0002734811623 0.0008749809721 0.0008740011442 4.643589117e-07
59 2 -23.69099865 -23.690408 0.0002953225446 8.136281367e-07 0 3.035627812e-07
60 2 -23.69099328 -23.690362 0.0003156381099 0.0005953413103 0.0006067503605 3.414504582e-06
61 2 -23.68947937 -23.688881 0.0002991834476 0.0007553937283 0.0008250054545 2.37156132e-05
62 2 -23.69103077 -23.690515 0.0002578865508 0.001422729232 0.001475779794 2.121830349e-05
63 2 -23.69102346 -23.690551 0.000236228217 0.0005680736874 0.0005996599036 7.980667053e-06
64 2 -23.69009904 -23.689487 0.0003060211526 0.0006220560583 0.0006194384554 1.321071121e-06
65 2 -23.69045318 -23.68986 0.0002965882073 0.0008868477717 0.0008860124153 5.39265544e-07
66 2 -23.68996438 -23.689288 0.0003381912602 0.001409551372 0.001396479144 4.056403695e-06
67 2 -23.69089468 -23.690457 0.0002188389891 0.0005601972703 0.0005939831647 8.71682545e-06
68 2 -23.69044251 -23.689792 0.0003252559519 0.0007758895361 0.0008340587509 2.048522728e-05
69 2 -23.69059048 -23.690006 0.0002922421282 0.0005519308143 0.0005897694465 9.909565451e-06
70 2 -23.69099864 -23.690571 0.000213818911 0.0005651762021 0.0005939781141 7.666683236e-06
71 2 -23.69084185 -23.690213 0.0003144245517 0.001078551449 0.001084315452 2.353635426e-06
72 2 -23.69110016 -23.690617 0.0002415782078 0.0005739431804 0.0006024682564 7.029035177e-06
73 2 -23.69043401 -23.689761 0.000336504177 0.0008735323267 0.0008790688255 2.299780987e-06
74 2 -23.69077511 -23.69027 0.0002525559784 6.546069812e-07 0 1.953205233e-07
75 2 -23.69104011 -23.690599 0.0002205567326 0.0006006635301 0.0006137752031 3.18581548e-06
76 2 -23.6911547 -23.69061 0.0002723506228 8.897653243e-07 0 3.631602141e-07
77 2 -23.69108948 -23.690603 0.0002432391436 0.000829604953 0.0008590331775 9.984549464e-06
78 2 -23.68866288 -23.687908 0.0003774409626 0.0009270951064 0.0009010105438 8.985797046e-06
79 2 -23.69110568 -23.690688 0.0002088412514 0.000816858623 0.0008470064935 1.052650389e-05
80 2 -23.69061116 -23.689988 0.0003115781429 0.000617088535 0.0006194465272 1.489175242e-06
81 2 -23.6903143 -23.689613 0.0003506493019 0.0008731981815 0.0008740732235 1.320422052e-06
82 2 -23.69116117 -23.690678 0.0002415831041 0.0006001737796 0.0006123757017 3.524662337e-06
83 2 -23.69081242 -23.69017 0.0003212086901 0.0008604982111 0.0008750051428 4.96809501e-06
84 2 -23.68871799 -23.687892 0.0004129929632 0.001141601373 0.001112070142 1.205596385e-05
85 2 -23.69072694 -23.690132 0.0002974706343 0.0008554884441 0.000868018433 4.419721484e-06
86 2 -23.69122437 -23.690843 0.0001906871347 0.0005858391599 0.0006081134763 5.629698615e-06
87 2 -23.69109209 -23.690598 0.0002470453137 0.00116640905 0.001217674833 1.381555925e-05
88 2 -23.69114465 -23.690656 0.0002443251856 0.0005736676438 0.0006024765556 7.384901529e-06
89 2 -23.69091896 -23.690254 0.000332482218 0.001000021036 0.001043496047 1.776360521e-05
90 2 -23.69122912 -23.690694 0.0002675584012 0.0005792970668 0.0006010740387 5.648968864e-06
91 2 -23.69072634 -23.690097 0.0003146705038 0.0008641728061 0.0008730234819 3.292252019e-06
92 2 -23.6891114 -23.688402 0.0003546977695 0.0006447330905 0.000632180354 3.34816495e-06
93 2 -23.689391 -23.688669 0.0003609977798 0.001108974582 0.001092474256 6.73157692e-06
94 2 -23.69106071 -23.690538 0.0002613562827 0.0008320965464 0.0008610145179 9.660874814e-06
95 2 -23.69041347 -23.689722 0.0003457346634 0.0006189980852 0.0006251287867 2.007690472e-06
96 2 -23.69112017 -23.690581 0.0002695873992 6.844142524e-07 0 2.167048209e-07
97 2 -23.68949114 -23.688755 0.0003680713402 0.000634219332 0.0006251143895 2.750345855e-06
98 2 -23.68993696 -23.689312 0.0003124798969 0.0007662963501 0.0008290597083 2.173349057e-05
99 2 -23.68839163 -23.687388 0.0005018139739 0.001156621058 0.001120237475 1.485518992e-05
100 2 -23.69113661 -23.690664 0.0002363065402 0.0005992358271 0.0006109402589 2.79456826e-06
101 2 -23.69014901 -23.68941 0.0003695039501 0.0005451814818 0.0005883553348 1.140153319e-05
102 2 -23.69054723 -23.690035 0.0002561126532 0.0008786398025 0.0008810062429 8.026026275e-07
103 2 -23.69059119 -23.690015 0.0002880945927 0.0007930929532 0.0008450195264 1.787400401e-05
104 2 -23.69118906 -23.690752 0.0002185287753 0.0005719305735 0.0005996415596 7.157617687e-06
105 2 -23.69037491 -23.689825 0.0002749542343 0.0008764171698 0.0008800215906 1.45146386e-06
106 2 -23.69112131 -23.690562 0.0002796539984 0.0008188288107 0.0008560011682 1.242436835e-05
107 2 -23.69110246 -23.690622 0.0002402277337 0.0008012324095 0.0008390017878 1.263073053e-05
108 2 -23.68944852 -23.688764 0.0003422609095 0.0009063944672 0.0008910185183 5.703594653e-06
109 2 -23.69049402 -23.690011 0.0002415078305 0.0006203164576 0.0006194287691 3.033414304e-07
110 2 -23.68852184 -23.687696 0.0004129218019 0.001111552625 0.001087589996 9.786038014e-06
111 2 -23.69134049 -23.691019 0.000160744153 0.0008231819186 0.0008540035129 1.060999522e-05
112 2 -23.68967509 -23.689025 0.0003250429601 6.544404613e-07 0 2.590873978e-07
113 2 -23.69058629 -23.689952 0.0003171431042 6.936278475e-07 0 2.731221083e-07
114 2 -23.69116507 -23.69061 0.0002775357186 0.0008239945996 0.0008580011655 1.150442588e-05
115 2 -23.69119164 -23.690595 0.0002983202375 0.0008480464604 0.0008680069124 6.673611244e-06
116 2 -23.6908226 -23.690231 0.0002958007083 0.0005632986645 0.0005925892338 7.252042107e-06
117 2 -23.69101764 -23.690469 0.0002743206694 0.0008112246963 0.0008500294113 1.336796768e-05
118 2 -23.69090774 -23.690482 0.0002128675476 0.0008668801255 0.0008740102974 2.516234784e-06
119 2 -23.6901574 -23.689613 0.0002721977 0.0007675814251 0.0008320192305 2.18370629e-05
120 2 -23.68832653 -23.687426 0.0004502654321 0.001122462247 0.00109577735 1.089218163e-05
121 2 -23.69021066 -23.689562 0.0003243300849 0.0006217844189 0.0006265237426 1.535196729e-06
122 2 -23.69106416 -23.6904 0.000332078955 3.605651384e-07 0 1.465798579e-07
123 2 -23.69111956 -23.690561 0.0002792816909 0.0005702729438 0.0005982273815 7.576614612e-06
124 2 -23.68968997 -23.689107 0.0002914868778 0.0007483147248 0.0008180073349 2.349172353e-05
125 2 -23.69086247 -23.690145 0.0003587368998 0.0008588475958 0.0008740766557 5.718922294e-06
126 2 -23.69099445 -23.690482 0.0002562253583 0.0005660052148 0.0005939983165 6.908960176e-06
127 2 -23.6904593 -23.689864 0.0002976481187 0.0008853717878 0.0008860124153 8.082990021e-07
28 2 -23.69025375 -23.689367 0.0004433771826 0.0006229112105 0.0006222748589 9.850666201e-07
29 2 -23.690768 -23.689888 0.0004400008661 0.0006181833558 0.0006166052222 1.005091086e-06
30 2 -23.69082186 -23.689996 0.0004129302446 0.000879807843 0.0008810425642 1.74843268e-06
31 2 -23.69166748 -23.690957 0.0003552381854 1.000599923e-06 0 4.011215926e-07
32 2 -23.69137648 -23.690521 0.0004277387755 0.0005992887601 0.0005982273815 7.22012005e-07
33 2 -23.69120607 -23.69038 0.0004130337762 0.0005947958079 0.0005925723585 9.950632905e-07
34 2 -23.6900782 -23.689202 0.000438102374 0.0006263336299 0.0006279363025 1.111465785e-06
35 2 -23.69121642 -23.690482 0.0003672084653 0.0008635091895 0.0008640138888 1.400553383e-06
36 2 -23.69074792 -23.689902 0.0004229613467 0.0006176590395 0.0006152154094 9.895258004e-07
37 2 -23.6914111 -23.690563 0.00042405046 0.0006052371055 0.0006038725031 4.149304652e-07
38 2 -23.69095105 -23.690207 0.0003720261793 0.001071999564 0.00107369735 7.194859679e-07
39 2 -23.69007857 -23.689285 0.0003967825483 0.0008875291554 0.000890013483 1.187801261e-06
40 2 -23.69061639 -23.689768 0.0004241955744 0.001078745 0.001080249045 1.098485455e-06
41 2 -23.69064479 -23.68968 0.0004823969332 0.0008702116457 0.0008680034562 8.483346826e-07
42 2 -23.6910243 -23.690074 0.000475150641 0.001368926918 0.001373818765 2.35172708e-06
43 2 -23.68910108 -23.688108 0.0004965378586 0.0006334704398 0.0006336134468 5.990173254e-07
44 2 -23.69003986 -23.689241 0.0003994308009 0.0008886654892 0.0008880101351 1.319384495e-06
45 2 -23.69042994 -23.68952 0.0004549699041 0.000886888981 0.0008860011287 4.688873953e-07
46 2 -23.68738488 -23.686278 0.0005534380978 0.0006426679875 0.0006406777661 9.718610317e-07
47 2 -23.69095088 -23.690097 0.0004269423855 0.000840907119 0.0008410160522 1.33115606e-06
48 2 -23.6915816 -23.690811 0.0003853000787 0.0008464485459 0.0008500070588 1.611727033e-06
49 2 -23.69114597 -23.690266 0.0004399826852 0.001039355088 0.001044322747 3.354701458e-06
50 2 -23.6914223 -23.690597 0.0004126524357 0.001045529341 0.001050833003 2.164759143e-06
51 2 -23.69157044 -23.690673 0.0004487223495 0.0006045422282 0.0006038907186 7.138688436e-07
52 2 -23.69135377 -23.690551 0.0004013836541 0.0008554944684 0.0008590064028 1.199728881e-06
53 2 -23.6914855 -23.690693 0.0003962478388 0.0008561043537 0.0008590110593 1.06221803e-06
54 2 -23.69110782 -23.69021 0.0004489098474 0.0008699579019 0.0008730051546 1.100824488e-06
55 2 -23.68987143 -23.688943 0.0004642133629 0.0008789741526 0.0008800306813 8.920194166e-07
56 2 -23.69108098 -23.690136 0.0004724918607 0.0005971010055 0.000593996633 9.810195675e-07
57 2 -23.68848491 -23.687444 0.0005204533686 0.0009046498163 0.000903059245 1.159812935e-06
58 2 -23.6906166 -23.689801 0.0004077979074 0.0008734824049 0.0008740011442 2.825492837e-07
59 2 -23.69129673 -23.690408 0.0004443658862 8.294241492e-07 0 3.094977709e-07
60 2 -23.69128183 -23.690362 0.000459914494 0.0006083808598 0.0006067503605 7.611086579e-07
61 2 -23.68992956 -23.688881 0.0005242822887 0.0008210307037 0.0008250054545 1.716606475e-06
62 2 -23.6913441 -23.690515 0.0004145498464 0.001475622138 0.001475779794 2.846781942e-06
63 2 -23.69141171 -23.690551 0.0004303533435 0.0005957869626 0.0005996599036 1.205059959e-06
64 2 -23.69029628 -23.689487 0.0004046418549 0.0006212226757 0.0006194384554 9.874114561e-07
65 2 -23.69072139 -23.68986 0.0004306960654 0.0008858830153 0.0008860124153 5.860305283e-07
66 2 -23.69018379 -23.689288 0.000447897109 0.001400963138 0.001396479144 1.24436739e-06
67 2 -23.6912961 -23.690457 0.0004195507792 0.0005914023641 0.0005939831647 1.147090927e-06
68 2 -23.6908455 -23.689792 0.0005267489206 0.0008274908792 0.0008340587509 2.923259963e-06
69 2 -23.69101454 -23.690006 0.0005042683305 0.0005874531269 0.0005897694465 1.18380576e-06
70 2 -23.69137638 -23.690571 0.0004026886513 0.0005935058671 0.0005939781141 8.884040806e-07
71 2 -23.69114123 -23.690213 0.0004641153086 0.001085937425 0.001084315452 6.624768939e-07
72 2 -23.69146017 -23.690617 0.0004215844754 0.0005980168725 0.0006024682564 1.268328389e-06
73 2 -23.69063494 -23.689761 0.0004369706438 0.0008787873757 0.0008790688255 2.274051984e-06
74 2 -23.69116058 -23.69027 0.0004452921021 6.913237753e-07 0 2.060282994e-07
75 2 -23.69134793 -23.690599 0.0003744655529 0.0006108392733 0.0006137752031 6.964842937e-07
76 2 -23.69149585 -23.69061 0.000442927004 9.198417408e-07 0 3.754403131e-07
77 2 -23.69139951 -23.690603 0.0003982550514 0.0008543323951 0.0008590331775 1.578510156e-06
78 2 -23.68884519 -23.687908 0.000468597156 0.0009053956239 0.0009010105438 1.657806415e-06
79 2 -23.6914255 -23.690688 0.000368750642 0.0008461963775 0.0008470064935 1.246503249e-06
80 2 -23.69088798 -23.689988 0.000449989713 0.0006191458576 0.0006194465272 7.97441487e-07
81 2 -23.69054504 -23.689613 0.0004660199654 0.0008740610158 0.0008740732235 7.59519635e-07
82 2 -23.69150291 -23.690678 0.0004124544766 0.0006108157595 0.0006123757017 8.071369939e-07
83 2 -23.69107508 -23.69017 0.0004525411061 0.0008712166669 0.0008750051428 1.391884136e-06
84 2 -23.68888775 -23.687892 0.0004978759101 0.001115255224 0.001112070142 1.300231282e-06
85 2 -23.69100617 -23.690132 0.0004370862847 0.0008623541916 0.000868018433 1.989731067e-06
86 2 -23.6915696 -23.690843 0.0003633008127 0.0006034846767 0.0006081134763 1.367501374e-06
87 2 -23.6914135 -23.690598 0.0004077476758 0.001205623026 0.001217674833 4.139444642e-06
88 2 -23.69152569 -23.690656 0.0004348428316 0.0005982214225 0.0006024765556 1.339829095e-06
89 2 -23.69122964 -23.690254 0.0004878201725 0.001039615057 0.001043496047 2.818825326e-06
90 2 -23.69160572 -23.690694 0.0004558624504 0.0006005241034 0.0006010740387 4.467444113e-07
91 2 -23.69097667 -23.690097 0.0004398333497 0.0008742198499 0.0008730234819 9.401060334e-07
92 2 -23.68931979 -23.688402 0.0004588945439 0.0006323492091 0.000632180354 2.788810097e-07
93 2 -23.68957637 -23.688669 0.0004536843215 0.001093068336 0.001092474256 1.597405475e-06
94 2 -23.69136079 -23.690538 0.00041139387 0.0008559695793 0.0008610145179 1.717361176e-06
95 2 -23.69064046 -23.689722 0.0004592312081 0.0006203236665 0.0006251287867 1.466402751e-06
96 2 -23.69148676 -23.690581 0.0004528806578 7.127214456e-07 0 2.255864377e-07
97 2 -23.68967252 -23.688755 0.000458758973 0.0006269092257 0.0006251143895 8.456073611e-07
98 2 -23.69038244 -23.689312 0.0005352207157 0.0008260745819 0.0008290597083 1.43433395e-06
99 2 -23.68851551 -23.687388 0.0005637550186 0.001127067939 0.001120237475 2.790054619e-06
100 2 -23.69147138 -23.690664 0.0004036880341 0.0006101345686 0.0006109402589 2.332845148e-07
101 2 -23.69059184 -23.68941 0.0005909222846 0.000585163287 0.0005883553348 1.578241703e-06
102 2 -23.69082355 -23.690035 0.000394274007 0.000879592123 0.0008810062429 8.322939519e-07
103 2 -23.69101815 -23.690015 0.0005015725676 0.0008420122886 0.0008450195264 1.339721483e-06
104 2 -23.69159189 -23.690752 0.0004199469871 0.0005974774035 0.0005996415596 9.707270851e-07
105 2 -23.69060482 -23.689825 0.0003899076478 0.0008774618909 0.0008800215906 1.68176458e-06
106 2 -23.69149833 -23.690562 0.0004681654291 0.0008527079549 0.0008560011682 1.112115902e-06
107 2 -23.69145561 -23.690622 0.0004168025539 0.000836362901 0.0008390017878 8.929045763e-07
108 2 -23.68965307 -23.688764 0.0004445325509 0.0008936263789 0.0008910185183 1.309339803e-06
109 2 -23.69077552 -23.690011 0.0003822602975 0.0006203794649 0.0006194287691 3.13376274e-07
110 2 -23.68867103 -23.687696 0.000487513895 0.001086068241 0.001087589996 1.327013008e-06
111 2 -23.69172932 -23.691019 0.0003551623106 0.0008520135562 0.0008540035129 9.847233122e-07
112 2 -23.689911 -23.689025 0.0004429986202 6.462274041e-07 0 2.557212964e-07
113 2 -23.69080507 -23.689952 0.0004265325016 7.012779417e-07 0 2.758978431e-07
114 2 -23.69152793 -23.69061 0.0004589636453 0.0008542970514 0.0008580011655 1.338339791e-06
115 2 -23.69153556 -23.690595 0.0004702779264 0.0008679751295 0.0008680069124 6.687398275e-07
116 2 -23.69117398 -23.690231 0.0004714907453 0.0005924027555 0.0005925892338 1.258858257e-07
117 2 -23.69139497 -23.690469 0.000462982986 0.0008486911678 0.0008500294113 6.343195897e-07
118 2 -23.69122801 -23.690482 0.0003730073074 0.0008734803494 0.0008740102974 2.171542924e-07
119 2 -23.69055117 -23.689613 0.00046908685 0.0008237365623 0.0008320192305 2.92771431e-06
120 2 -23.68847554 -23.687426 0.0005247700913 0.001093739593 0.00109577735 8.308297335e-07
121 2 -23.69041353 -23.689562 0.0004257644229 0.0006210725194 0.0006265237426 1.574732759e-06
122 2 -23.69137916 -23.6904 0.0004895815381 3.712923489e-07 0 1.509058934e-07
123 2 -23.69152028 -23.690561 0.0004796403328 0.0005964915247 0.0005982273815 1.201427777e-06
124 2 -23.69012376 -23.689107 0.0005083779283 0.0008125003617 0.0008180073349 1.978208084e-06
125 2 -23.69112303 -23.690145 0.0004890143863 0.0008742248103 0.0008740766557 1.981011359e-06
126 2 -23.6913827 -23.690482 0.0004503475374 0.0005944567035 0.0005939983165 2.228017722e-07
127 2 -23.69071568 -23.689864 0.0004258401688 0.0008855412647 0.0008860124153 7.974988649e-07
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.43728542 -46.437936 0.0001626450003 0.0008699380546 0.001265949446 0.000159810518
129 4 -46.44098272 -46.438504 0.0006196793334 0.001008056379 0.001492549497 0.0001358659165
130 4 -46.43509565 -46.436378 0.0003205869265 0.0004738514003 0.000810592376 0.0001130001188
131 4 -46.44084409 -46.441551 0.0001767269201 0.001100740868 0.001283675193 7.575393558e-05
132 4 -46.41523302 -46.416957 0.000430993878 0.0009988875282 0.001186145859 6.940986383e-05
133 4 -46.43882323 -46.440495 0.000417942259 0.001031872922 0.001212440514 6.839941682e-05
134 4 -46.43787188 -46.437972 2.503073042e-05 0.001322848586 0.002358226452 0.0002473931421
135 4 -46.44750266 -46.44586 0.0004106655951 0.00119436467 0.002033949852 0.0002235787791
136 4 -46.43576042 -46.435744 4.10400898e-06 0.0008191287816 0.001690849491 0.0002757354125
137 4 -46.43996934 -46.438209 0.0004400843269 0.0008480937517 0.001160049999 8.007236937e-05
138 4 -46.42628747 -46.42629 6.336997078e-07 0.0004852313681 0.0005297018029 1.459252245e-05
139 4 -46.44170786 -46.443301 0.0003982850382 0.001092695288 0.001818421568 0.0001746017654
140 4 -46.43921385 -46.439002 5.296242337e-05 0.001086909442 0.001416973535 8.421692609e-05
141 4 -46.43151794 -46.432438 0.0002300142619 0.001202770991 0.001010469198 7.367501625e-05
142 4 -46.41015363 -46.412654 0.0006250931516 0.001614274763 0.001801959766 0.0001598966232
143 4 -46.4426135 -46.443231 0.0001543746807 0.000830682689 0.001691590967 0.0001755542482
144 4 -46.43099081 -46.431513 0.0001305470225 0.001513313346 0.001680544852 8.681517169e-05
145 4 -46.43346696 -46.435608 0.0005352601337 0.0009026167955 0.0009593039143 2.81276429e-05
146 4 -46.43941236 -46.437689 0.0004308388133 0.001033457602 0.001217708504 8.493289209e-05
147 4 -46.42719779 -46.428447 0.0003123031411 0.001046205542 0.002060081552 0.0002648722811
148 4 -46.43214384 -46.432255 2.778931736e-05 0.0007764309383 0.0006274201144 8.422342478e-05
149 4 -46.44173142 -46.442315 0.0001458948497 0.001093720132 0.002424436842 0.0003494901258
150 4 -46.43753976 -46.436613 0.0002316904349 0.0004707580741 0.0005321240457 4.141553814e-05
151 4 -46.43016845 -46.430825 0.0001641371658 0.001111271962 0.001399987143 9.358293901e-05
152 4 -46.43223554 -46.43312 0.0002211138628 0.000478747939 0.0007272771136 6.469996886e-05
153 4 -46.43412866 -46.434347 5.458441783e-05 0.0008961484365 0.001284451634 0.0001205989361
154 4 -46.42897529 -46.430573 0.0003994279997 0.0009277723435 0.001315746176 0.0001010271454
155 4 -46.44718669 -46.445665 0.0003804233703 0.001106000423 0.00180789159 0.000193909039
156 4 -46.43546217 -46.435898 0.0001089579954 0.000884146037 0.001869300939 0.0002273241389
157 4 -46.44054426 -46.442107 0.0003906853698 0.0007180983156 0.0006020930161 3.677802282e-05
158 4 -46.43524228 -46.434432 0.000202569184 0.0008196075576 0.001092982159 9.812455945e-05
159 4 -46.43834663 -46.436308 0.0005096564746 0.001229154095 0.001839150891 0.0001773898387
160 4 -46.42281783 -46.423938 0.0002800421532 0.00117134625 0.001463463016 0.0001527175113
161 4 -46.42677698 -46.428115 0.0003345055258 0.0008013415433 0.0008584497656 4.946782123e-05
162 4 -46.42545632 -46.4269 0.0003609201689 0.001172166522 0.001845719914 0.000200901298
163 4 -46.42266099 -46.421142 0.0003797482429 0.001268399207 0.001309150106 4.044421752e-05
164 4 -46.43059234 -46.432233 0.0004101650003 0.0006833852318 0.0007253109678 2.359142012e-05
165 4 -46.4303855 -46.429408 0.00024437578 0.0009147409439 0.001068327665 7.376652071e-05
166 4 -46.44539076 -46.445145 6.144013488e-05 0.0009143220577 0.001776038288 0.0002183909047
167 4 -46.43425566 -46.435868 0.0004030845436 0.001259214287 0.002376074704 0.0003125589795
168 4 -46.43957891 -46.439663 2.102256989e-05 0.00046486377 0.001119403413 0.0001173020445
169 4 -46.42596474 -46.428287 0.0005805657945 0.001337471284 0.001277000392 4.33992842e-05
170 4 -46.42261454 -46.424584 0.0004923643182 0.0008253901965 0.0008032957114 2.242417218e-05
171 4 -46.41051968 -46.413045 0.0006313294263 0.001131440911 0.001248322074 6.566598745e-05
172 4 -46.43474401 -46.436994 0.0005624970831 0.0008264182499 0.001331939188 0.0001743997568
173 4 -46.44391633 -46.443604 7.808364648e-05 0.0009663621881 0.001177046303 9.12955642e-05
174 4 -46.44031464 -46.439718 0.0001491608766 9.165810628e-07 0 2.490176835e-07
175 4 -46.43752437 -46.435527 0.0004993426839 0.001142275912 0.0009338393866 9.092539013e-05
176 4 -46.43450534 -46.434787 7.041455243e-05 0.001186058825 0.00117329195 5.945897074e-05
177 4 -46.43639772 -46.434929 0.000367180267 0.001249884897 0.001349491756 5.984927578e-05
178 4 -46.42648476 -46.426499 3.559382497e-06 0.00124729041 0.001248937949 3.938489441e-05
179 4 -46.43724106 -46.437025 5.401410669e-05 0.0006628641736 0.000938418883 7.647415317e-05
180 4 -46.4282403 -46.428937 0.0001741749739 0.001221084778 0.001286352984 4.100776404e-05
181 4 -46.44129226 -46.442516 0.0003059353818 0.0007010585549 0.00094855469 0.0001091769384
182 4 -46.43005122 -46.428736 0.0003288048885 0.001116263577 0.001424321593 8.377784691e-05
183 4 -46.43319314 -46.433359 4.146623278e-05 0.001190797216 0.001276381604 2.444700366e-05
184 4 -46.44029879 -46.438799 0.0003749478379 0.0006605146451 0.0008186940821 3.982290154e-05
185 4 -46.44164084 -46.441993 8.804054481e-05 0.0008420878236 0.001887735151 0.0002375847552
186 4 -46.43745721 -46.439033 0.0003939477246 0.0006632956196 0.000821568013 5.377268096e-05
187 4 -46.43644502 -46.436967 0.0001304938118 0.0009973087284 0.001482323514 0.0001453428352
188 4 -46.42730999 -46.427245 1.624744806e-05 0.00106240851 0.001293885621 0.0001015581741
189 4 -46.43887194 -46.438046 0.0002064844984 0.001216041873 0.001627288542 0.0001066247582
190 4 -46.4188506 -46.420083 0.0003081010542 0.001480804549 0.002395244873 0.0002687192375
191 4 -46.44617673 -46.445247 0.000232433163 0.0009225949134 0.001219330964 7.228209444e-05
192 4 -46.44515714 -46.446044 0.0002217153541 0.0008023864333 0.001305329077 0.0001218943362
193 4 -46.43599473 -46.434472 0.0003806824443 0.0008829212762 0.0008323340675 3.184582881e-05
194 4 -46.44334581 -46.44458 0.000308547872 0.0006894224233 0.0009744208536 5.404386895e-05
195 4 -46.44092567 -46.441776 0.0002125820942 0.001100985513 0.001339231869 8.790006264e-05
196 4 -46.4372418 -46.436389 0.0002132002705 0.001245399283 0.001786741168 0.0001388704945
197 4 -46.44566358 -46.446416 0.0001881057532 0.0006585562858 0.0006588778339 4.949513525e-05
198 4 -46.44961222 -46.449806 4.844468227e-05 0.001047916936 0.002135055034 0.0002705523881
199 4 -46.42486455 -46.427189 0.0005811137458 0.001152643951 0.001050788276 3.922286589e-05
200 4 -46.42603614 -46.427857 0.0004552155401 0.001141237937 0.001487666629 0.0001241983532
201 4 -46.44287839 -46.44004 0.0007095982814 0.0006951453101 0.000757202747 2.660386531e-05
202 4 -46.43698206 -46.437214 5.798452509e-05 0.0008770421887 0.001505586265 0.0001422697426
203 4 -46.42204396 -46.422628 0.0001460093556 0.0009663377078 0.001601713458 0.0002137891424
204 4 -46.4437315 -46.443535 4.912583169e-05 0.001156948954 0.001590304373 0.0001128040575
205 4 -46.43880377 -46.439922 0.0002795569477 0.001122035263 0.001530493385 0.0001058864052
206 4 -46.43747303 -46.437675 5.049336491e-05 0.001433062682 0.002440246094 0.0002977035501
207 4 -46.44467273 -46.445558 0.0002213185104 0.0008019025356 0.00113392416 9.38209315e-05
208 4 -46.43922672 -46.439106 3.018105766e-05 0.001217135331 0.001830731002 0.0001775180373
209 4 -46.44443519 -46.443073 0.0003405469463 0.0004534677616 0.0005766870902 3.171256806e-05
210 4 -46.44090666 -46.4397 0.0003016661327 0.0008473307853 0.001204174406 8.473115553e-05
211 4 -46.43656591 -46.436374 4.797847458e-05 0.001056809216 0.001461656594 0.0001519509741
212 4 -46.42641527 -46.426557 3.543188899e-05 0.0009403945898 0.001359624213 8.138804295e-05
213 4 -46.4333494 -46.434009 0.0001649004032 0.001024103537 0.001391131194 0.0001162329299
214 4 -46.43536535 -46.436262 0.0002241630993 0.001335748069 0.002503347159 0.0002959336601
215 4 -46.433434 -46.434505 0.0002677491758 0.001016908071 0.001041637173 5.074252346e-05
216 4 -46.43878494 -46.438768 4.234828662e-06 0.0009720256527 0.001098285027 5.524508226e-05
217 4 -46.438858 -46.440254 0.0003489999776 0.000470083818 0.0006069892915 6.142374673e-05
218 4 -46.42517619 -46.42286 0.0005790479033 0.0004916879849 0.0007365242698 7.710213454e-05
219 4 -46.41707845 -46.418078 0.0002498883511 0.001397367634 0.002028412187 0.0002179152719
220 4 -46.44064129 -46.440513 3.207266349e-05 0.0008477971492 0.001158189967 0.0001067500069
221 4 -46.40782262 -46.409824 0.0005003456329 0.00102691786 0.001759573812 0.000183442499
222 4 -46.44190361 -46.440329 0.0003936523134 0.0007012142931 0.0009534044263 7.384030353e-05
223 4 -46.43768078 -46.43773 1.23055665e-05 0.0006627653753 0.000926180328 7.662461894e-05
224 4 -46.41658079 -46.416525 1.394783559e-05 0.0008545746021 0.0007573664899 4.763425458e-05
225 4 -46.44100672 -46.440293 0.0001784290016 0.0008452475772 0.0007725386722 1.865022131e-05
226 4 -46.44057378 -46.43839 0.0005459448532 0.0007201911496 0.0005612022808 3.509263757e-05
227 4 -46.44166767 -46.438916 0.0006879180708 0.0008434345195 0.001650878554 0.0001848552358
128 4 -46.43709856 -46.437936 0.0002093607862 0.0008950069639 0.001265949446 0.00014645288
129 4 -46.4407039 -46.438504 0.0005499762008 0.0009975962519 0.001492549497 0.0001384059152
130 4 -46.43497365 -46.436378 0.0003510864247 0.0005521287676 0.000810592376 9.989133618e-05
131 4 -46.44077416 -46.441551 0.0001942104681 0.001132199596 0.001283675193 6.296936629e-05
132 4 -46.41517162 -46.416957 0.0004463448378 0.0009179900553 0.001186145859 8.226326944e-05
133 4 -46.43849879 -46.440495 0.0004990517992 0.001000781417 0.001212440514 6.935588372e-05
134 4 -46.43777706 -46.437972 4.873490256e-05 0.00138927134 0.002358226452 0.0002414823489
135 4 -46.44772063 -46.44586 0.000465157386 0.00136379596 0.002033949852 0.0001874002421
136 4 -46.43566097 -46.435744 2.075827735e-05 0.0009531684674 0.001690849491 0.0002499302879
137 4 -46.43971511 -46.438209 0.000376526457 0.0008871623301 0.001160049999 6.827964949e-05
138 4 -46.42609454 -46.42629 4.886538837e-05 0.0005556353284 0.0005297018029 1.216519404e-05
139 4 -46.44149052 -46.443301 0.0004526200811 0.001132512463 0.001818421568 0.000173440937
140 4 -46.43896894 -46.439002 8.266155383e-06 0.001179880657 0.001416973535 6.937452079e-05
141 4 -46.43123555 -46.432438 0.0003006121016 0.001147767675 0.001010469198 6.00855647e-05
142 4 -46.41017483 -46.412654 0.0006197933404 0.001371500809 0.001801959766 0.0001610013996
143 4 -46.44246775 -46.443231 0.0001908117854 0.0008879102362 0.001691590967 0.0001867981406
144 4 -46.43057134 -46.431513 0.0002354138237 0.001455116625 0.001680544852 7.970575684e-05
145 4 -46.43314849 -46.435608 0.0006148768667 0.000895665876 0.0009593039143 1.661549997e-05
146 4 -46.43895751 -46.437689 0.0003171283787 0.00100164626 0.001217708504 8.864729618e-05
147 4 -46.4271122 -46.428447 0.000333700836 0.001053853134 0.002060081552 0.0002791877503
148 4 -46.43182739 -46.432255 0.0001069034255 0.0007125262079 0.0006274201144 7.371637711e-05
149 4 -46.44177162 -46.442315 0.0001358440131 0.001140465627 0.002424436842 0.0003371033714
150 4 -46.43717254 -46.436613 0.00013988503 0.0005515475841 0.0005321240457 4.259816518e-05
151 4 -46.43004027 -46.430825 0.0001961834429 0.001008903702 0.001399987143 0.0001075253971
152 4 -46.43208405 -46.43312 0.0002589887322 0.0005518532332 0.0007272771136 5.274195959e-05
153 4 -46.43371444 -46.434347 0.0001581403392 0.0008969177378 0.001284451634 0.0001164511417
154 4 -46.42879982 -46.430573 0.0004432960729 0.000906977082 0.001315746176 0.000101426495
155 4 -46.44729801 -46.445665 0.0004082532009 0.001210140468 0.00180789159 0.0001638458025
156 4 -46.43544342 -46.435898 0.0001136443964 0.0008978241157 0.001869300939 0.0002335503126
157 4 -46.44021164 -46.442107 0.0004738408061 0.0007064281147 0.0006020930161 3.471672872e-05
158 4 -46.43498956 -46.434432 0.0001393899494 0.0009533490681 0.001092982159 7.242837806e-05
159 4 -46.43803609 -46.436308 0.0004320221423 0.00126366073 0.001839150891 0.0001727457783
160 4 -46.42268733 -46.423938 0.0003126669888 0.00101441306 0.001463463016 0.0001717552241
161 4 -46.4266292 -46.428115 0.0003714501571 0.000713621051 0.0008584497656 6.405718129e-05
162 4 -46.42531433 -46.4269 0.0003964181357 0.001206355828 0.001845719914 0.0002046485003
163 4 -46.42224821 -46.421142 0.0002765524583 0.001156356627 0.001309150106 4.994077722e-05
164 4 -46.4302643 -46.432233 0.0004921754603 0.0007882970956 0.0007253109678 2.466489314e-05
165 4 -46.43017473 -46.429408 0.0001916824322 0.0008990225148 0.001068327665 6.208645722e-05
166 4 -46.44541888 -46.445145 6.847025251e-05 0.001028606295 0.001776038288 0.0001975505647
167 4 -46.43410132 -46.435868 0.0004416697823 0.001266297643 0.002376074704 0.0003279005562
168 4 -46.43919494 -46.439663 0.0001170145226 0.0005441679468 0.001119403413 0.0001039536726
169 4 -46.425841 -46.428287 0.0006114989194 0.001286555364 0.001277000392 3.606398939e-05
170 4 -46.42254992 -46.424584 0.0005085199994 0.0007166930305 0.0008032957114 3.058243606e-05
171 4 -46.41053524 -46.413045 0.0006274394366 0.001077488371 0.001248322074 4.395079712e-05
172 4 -46.43440112 -46.436994 0.0006482190988 0.0009567640085 0.001331939188 0.0001491132982
173 4 -46.44377745 -46.443604 4.336214744e-05 0.0009956191012 0.001177046303 8.761435593e-05
174 4 -46.44028269 -46.439718 0.0001411735103 9.067058107e-07 0 2.475508509e-07
175 4 -46.43723549 -46.435527 0.0004271214273 0.001133621746 0.0009338393866 8.014342232e-05
176 4 -46.43396161 -46.434787 0.000206346793 0.001150112413 0.00117329195 4.934568198e-05
177 4 -46.43612253 -46.434929 0.0002983827897 0.00126752837 0.001349491756 5.093520889e-05
178 4 -46.4263849 -46.426499 2.852438472e-05 0.00116486029 0.001248937949 4.347942916e-05
179 4 -46.43717201 -46.437025 3.675328179e-05 0.0007725505405 0.000938418883 6.831038299e-05
180 4 -46.42818949 -46.428937 0.0001868772576 0.001151244674 0.001286352984 4.994267648e-05
181 4 -46.44116365 -46.442516 0.0003380871836 0.0007032397851 0.00094855469 0.000108860247
182 4 -46.42978257 -46.428736 0.0002616428724 0.001009630674 0.001424321593 0.0001089613873
183 4 -46.4330555 -46.433359 7.587404587e-05 0.001156683893 0.001276381604 4.128745079e-05
184 4 -46.44006476 -46.438799 0.0003164399131 0.00077530058 0.0008186940821 3.548757014e-05
185 4 -46.44169053 -46.441993 7.56163384e-05 0.00089709826 0.001887735151 0.0002223394804
186 4 -46.43727222 -46.439033 0.0004401946016 0.0007708729818 0.000821568013 4.106996789e-05
187 4 -46.43632517 -46.436967 0.0001604566896 0.001052391477 0.001482323514 0.0001388089565
188 4 -46.42718258 -46.427245 1.560532419e-05 0.001072420277 0.001293885621 7.709426663e-05
189 4 -46.43874842 -46.438046 0.0001756037963 0.001260672867 0.001627288542 0.0001002071221
190 4 -46.41877428 -46.420083 0.0003271802701 0.001421603279 0.002395244873 0.0003233098152
191 4 -46.44621446 -46.445247 0.0002418657003 0.0009904394241 0.001219330964 5.687282586e-05
192 4 -46.44511465 -46.446044 0.0002323375027 0.0008790854328 0.001305329077 0.0001107509732
193 4 -46.43564394 -46.434472 0.0002929854468 0.000890379659 0.0008323340675 4.74367442e-05
194 4 -46.44317176 -46.44458 0.0003520591962 0.0007034026736 0.0009744208536 5.171995768e-05
195 4 -46.44087096 -46.441776 0.0002262602938 0.001139224838 0.001339231869 8.76503438e-05
196 4 -46.43719327 -46.436389 0.0002010667423 0.001277510445 0.001786741168 0.0001303764991
197 4 -46.44563998 -46.446416 0.0001940059254 0.000700740104 0.0006588778339 5.645509829e-05
198 4 -46.44980867 -46.449806 6.668270682e-07 0.001232829551 0.002135055034 0.0002384852123
199 4 -46.42466673 -46.427189 0.0006305678352 0.001011828638 0.001050788276 2.797042143e-05
200 4 -46.42588993 -46.427857 0.0004917683925 0.001010915952 0.001487666629 0.000139846231
201 4 -46.44273694 -46.44004 0.0006742342567 0.0007050806848 0.000757202747 2.506438753e-05
202 4 -46.43659247 -46.437214 0.0001553824576 0.0008924055345 0.001505586265 0.0001475569787
203 4 -46.42189525 -46.422628 0.0001831862741 0.0009120251272 0.001601713458 0.0002207349602
204 4 -46.44387015 -46.443535 8.378738368e-05 0.001253189658 0.001590304373 0.0001006142972
205 4 -46.4386991 -46.439922 0.0003057240413 0.001138309845 0.001530493385 0.0001018465648
206 4 -46.4373267 -46.437675 8.707544081e-05 0.001448338153 0.002440246094 0.0003149338046
207 4 -46.44459349 -46.445558 0.0002411269773 0.0008716909659 0.00113392416 7.561306893e-05
208 4 -46.43888137 -46.439106 5.615764032e-05 0.00125980286 0.001830731002 0.0001709218352
209 4 -46.44452219 -46.443073 0.0003622978552 0.0005355242845 0.0005766870902 1.791302689e-05
210 4 -46.4407283 -46.4397 0.0002570746895 0.0008912607081 0.001204174406 7.190919394e-05
211 4 -46.43632905 -46.436374 1.12364917e-05 0.001004542642 0.001461656594 0.0001640756794
212 4 -46.42622448 -46.426557 8.313014801e-05 0.0009090512398 0.001359624213 9.618639594e-05
213 4 -46.43334095 -46.434009 0.0001670120188 0.001064728061 0.001391131194 0.0001118378765
214 4 -46.43528491 -46.436262 0.0002442731371 0.001381672642 0.002503347159 0.0002862584618
215 4 -46.43302208 -46.434505 0.0003707291725 0.001050896636 0.001041637173 1.894962725e-05
216 4 -46.43866543 -46.438768 2.564235608e-05 0.001038219926 0.001098285027 4.514324818e-05
217 4 -46.43867092 -46.440254 0.0003957698516 0.0005510968113 0.0006069892915 4.78369475e-05
218 4 -46.42481602 -46.42286 0.0004890061896 0.0005673663294 0.0007365242698 6.506182867e-05
219 4 -46.4170721 -46.418078 0.0002514755099 0.001292943249 0.002028412187 0.0002017017451
220 4 -46.44058129 -46.440513 1.707152767e-05 0.000891717533 0.001158189967 9.459253717e-05
221 4 -46.40786733 -46.409824 0.0004891671106 0.0009159951751 0.001759573812 0.000202740132
222 4 -46.44176166 -46.440329 0.0003581638548 0.0007050795634 0.0009534044263 7.330926422e-05
223 4 -46.43764613 -46.43773 2.096659003e-05 0.0007747189407 0.000926180328 6.358609944e-05
224 4 -46.41646674 -46.416525 1.456470228e-05 0.0007183861402 0.0007573664899 3.367542372e-05
225 4 -46.44086815 -46.440293 0.0001437863411 0.0008909038159 0.0007725386722 2.803815795e-05
226 4 -46.44027214 -46.43839 0.0004705354103 0.0007078630658 0.0005612022808 3.305838607e-05
227 4 -46.44117429 -46.438916 0.0005645725036 0.0008843770876 0.001650878554 0.0001728223411
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.9933445 -279.068761 0.003142354694 1.692350986 1.756353161 0.01395494688
229 24 -279.824043 -279.784296 0.001656124829 0.7982889465 0.9057668891 0.02170616886
230 24 -279.9037473 -279.901657 8.709478071e-05 0.2638797285 0.001565946359 0.01238187304
231 24 -279.6000076 -279.584238 0.0006570669246 1.126704672 1.035572248 0.02492910919
232 24 -279.8240448 -279.784283 0.001656743551 0.7982838922 0.9056396189 0.02167281211
233 24 -279.2868818 -279.302158 0.0006365092343 1.664561243 1.771965137 0.02794138066
234 24 -279.5809766 -279.55564 0.001055690634 1.439501475 1.405626506 0.02415417041
235 24 -279.1691231 -279.246939 0.003242329337 0.645080869 0.4813964151 0.02762371824
236 24 -279.2868842 -279.302157 0.0006363647611 1.664567923 1.771953347 0.02793917258
237 24 -279.1691725 -279.246935 0.003240102786 0.643593655 0.4809484798 0.02760921949
238 24 -279.9037232 -279.896025 0.0003207580953 0.2643627222 0.01060549839 0.01235429699
239 24 -279.6000665 -279.584237 0.0006595620478 1.12752835 1.035836121 0.02497289389
240 24 -279.0733379 -279.124427 0.002128710871 1.686738268 1.809545887 0.02533541948
241 24 -279.3444908 -279.379366 0.001453131518 1.03150185 0.8982692706 0.0260993512
242 24 -279.3444665 -279.37937 0.001454313795 1.031357972 0.898081355 0.02608290644
243 24 -279.0733367 -279.124427 0.002128762405 1.686734213 1.809523374 0.02532935023
244 24 -279.9037473 -279.901657 8.709478088e-05 0.2638797295 0.001570374478 0.01238087408
245 24 -279.8252467 -279.79264 0.001358613437 0.7268828751 0.8392614852 0.02284094444
246 24 -279.9037232 -279.896025 0.000320758095 0.2643627211 0.01060243293 0.01235457403
247 24 -279.1096371 -279.206496 0.004035787772 0.4293919986 0.005326518563 0.02510842567
248 24 -279.5809796 -279.55564 0.001055816243 1.439502132 1.4056319 0.02415493168
249 24 -279.8252596 -279.79264 0.001359150408 0.7268701068 0.8392625708 0.02283895029
228 24 -278.9717069 -279.068761 0.00404391926 1.716819424 1.756353161 0.02195802218
229 24 -279.8354386 -279.784296 0.002130942461 0.8360145728 0.9057668891 0.02306494628
230 24 -279.9209209 -279.901657 0.0008026609487 0.2958422804 0.001565946359 0.01411643638
231 24 -279.6113308 -279.584238 0.001128866679 1.136927043 1.035572248 0.02681092445
232 24 -279.8354403 -279.784283 0.002131552239 0.8360109726 0.9056396189 0.02305364116
233 24 -279.3024349 -279.302158 1.15389183e-05 1.736731497 1.771965137 0.03376123991
234 24 -279.5958842 -279.55564 0.001676840548 1.457718116 1.405626506 0.02601748315
235 24 -279.1575826 -279.246939 0.003723184595 0.770179548 0.4813964151 0.04047316554
236 24 -279.3024375 -279.302157 1.16864783e-05 1.736734784 1.771953347 0.03376033333
237 24 -279.1575946 -279.246935 0.003722515487 0.7692669953 0.4809484798 0.04044513385
238 24 -279.9208867 -279.896025 0.001035902694 0.2963181355 0.01060549839 0.01410248897
239 24 -279.6115694 -279.584237 0.001138849003 1.137705295 1.035836121 0.02686759635
240 24 -279.064529 -279.124427 0.002495751338 1.763755321 1.809545887 0.03536476171
241 24 -279.3562359 -279.379366 0.0009637554492 1.070359138 0.8982692706 0.0358635993
242 24 -279.3561337 -279.37937 0.0009681786643 1.070186245 0.898081355 0.0358232872
243 24 -279.0645273 -279.124427 0.002495819274 1.763751787 1.809523374 0.03536501513
244 24 -279.9209209 -279.901657 0.0008026609487 0.2958422817 0.001570374478 0.01411414527
245 24 -279.8353689 -279.79264 0.00178037159 0.7694167822 0.8392614852 0.0236558205
246 24 -279.9208867 -279.896025 0.001035902694 0.2963181342 0.01060243293 0.01410272475
247 24 -279.0819586 -279.206496 0.005189058427 0.5487873888 0.005326518563 0.03225756879
248 24 -279.5958868 -279.55564 0.001676951748 1.457718296 1.4056319 0.02601845694
249 24 -279.8353873 -279.79264 0.00178113682 0.7694020155 0.8392625708 0.02365755133
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.2194302 -345.175835 0.001453172219 1.275673678 1.057395322 0.04310171166
251 30 -346.429982 -346.361714 0.002275600797 1.076088445 1.220284939 0.03617125858
252 30 -345.9303869 -345.795524 0.004495429174 1.897442148 2.112860875 0.04280224386
253 30 -345.1833935 -345.164602 0.0006263839319 1.802396421 1.765832199 0.04720382489
254 30 -346.581828 -346.593523 0.0003898318776 0.4532938043 0.01148867129 0.03107683229
255 30 -346.4338667 -346.396186 0.001256021977 1.048659332 0.9954683928 0.03766535662
256 30 -345.2743022 -345.319406 0.001503458685 1.774319705 1.772040852 0.04684953889
257 30 -345.5338346 -345.594794 0.002031981587 1.943466053 1.516014157 0.05228957785
258 30 -346.0026767 -345.98566 0.000567222357 1.803644087 1.406252265 0.04772544092
259 30 -345.4676107 -345.383994 0.002787223882 1.244677864 0.963574308 0.04427040903
260 30 -346.5816282 -346.582564 3.11945428e-05 0.4532683294 0.0126740587 0.03114950228
261 30 -345.3599273 -345.452139 0.003073724179 2.908866087 2.787719406 0.05841941474
262 30 -346.5818279 -346.593523 0.0003898369304 0.4533012419 0.01148834 0.03107779145
263 30 -345.3672438 -345.281949 0.002843160236 1.91939834 1.873142686 0.0435442434
264 30 -345.9347559 -345.928661 0.0002031635502 2.391427168 2.100874472 0.04806343557
265 30 -345.0310079 -345.111657 0.002688301904 3.12119727 3.358068319 0.06214041225
266 30 -346.4270343 -346.367123 0.001997042705 1.167052089 1.335797131 0.03690005465
267 30 -346.5815755 -346.582565 3.298295771e-05 0.453313129 0.01254743735 0.03114622386
268 30 -344.9341241 -344.91356 0.0006854703753 3.095105635 3.441834403 0.06470500225
269 30 -345.9596415 -345.836703 0.004097950143 1.535694729 1.608769148 0.03687014661
270 30 -345.0396567 -344.984307 0.001844989309 2.360631294 2.542628782 0.05009603051
271 30 -346.430239 -346.393931 0.001210266978 1.241141422 1.211680725 0.03909066075
250 30 -345.1958146 -345.175835 0.0006659864584 1.417829445 1.057395322 0.04924273748
251 30 -346.4091654 -346.361714 0.001581711979 1.014644572 1.220284939 0.04659092434
252 30 -345.9623041 -345.795524 0.005559336936 1.678459666 2.112860875 0.06265047424
253 30 -345.1047772 -345.164602 0.001994160927 1.817584783 1.765832199 0.05258063058
254 30 -346.5687925 -346.593523 0.0008243504234 0.526615619 0.01148867129 0.03755500926
255 30 -346.4165137 -346.396186 0.0006775891747 1.101956426 0.9954683928 0.04399108539
256 30 -345.2521555 -345.319406 0.002241683809 2.024013343 1.772040852 0.05936129699
257 30 -345.589853 -345.594794 0.0001646985577 2.048145282 1.516014157 0.06040129131
258 30 -346.0297766 -345.98566 0.001470552436 1.767328084 1.406252265 0.05243706594
259 30 -345.5053827 -345.383994 0.004046290074 1.336428926 0.963574308 0.05104902827
260 30 -346.5686342 -346.582564 0.0004643270312 0.526421098 0.0126740587 0.03760967886
261 30 -345.4208877 -345.452139 0.001041710894 3.011664848 2.787719406 0.06345658148
262 30 -346.5687922 -346.593523 0.0008243599182 0.5266289326 0.01148834 0.03755656502
263 30 -345.430312 -345.281949 0.004945434525 1.947208765 1.873142686 0.053370679
264 30 -345.9593202 -345.928661 0.001021972534 2.362723666 2.100874472 0.05002110354
265 30 -345.0137681 -345.111657 0.003262961904 3.19378194 3.358068319 0.06536435322
266 30 -346.4078756 -346.367123 0.001358420396 1.085590777 1.335797131 0.0463923468
267 30 -346.5685864 -346.582565 0.0004659541923 0.526487562 0.01254743735 0.03760886314
268 30 -344.8663405 -344.91356 0.001573981775 2.930409375 3.441834403 0.06927000066
269 30 -345.9709086 -345.836703 0.004473518532 1.391835048 1.608769148 0.05570544383
270 30 -345.0229889 -344.984307 0.001289397716 2.372018184 2.542628782 0.05571761863
271 30 -346.4089445 -346.393931 0.0005004510892 1.297845768 1.211680725 0.04319346136
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1105.590096 -1105.601723 0.0001162691945 30.78912716 31.39853886 0.2186117183
273 100 -1099.540807 -1099.673012 0.001322053636 32.04330344 32.03167218 0.2116981856
274 100 -1121.631189 -1121.31506 0.003161289851 20.74421158 20.81076453 0.1963931548
272 100 -1105.559727 -1105.601723 0.0004199621562 30.70196159 31.39853886 0.2273901761
273 100 -1099.629534 -1099.673012 0.0004347785817 31.98646994 32.03167218 0.2226202016
274 100 -1121.431679 -1121.31506 0.00116618843 21.23863162 20.81076453 0.2037539128
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9037235 -279.911828 0.0003376874664 0.2643635005 0.002753093533 0.01258479451
276 48 -554.5134345 -555.359452 0.01762536412 0.7185343357 0.003020630398 0.0312489308
277 40 -459.3955427 -459.216162 0.004484516808 3.996419661 5.0461364 0.05618941544
278 40 -460.7264324 -461.144076 0.01044108928 0.7059327031 0.005582740008 0.03074471674
279 24 -279.8104002 -279.635146 0.007302257305 0.9227608459 1.288799837 0.02012876035
280 30 -346.5818289 -346.592525 0.000356535416 0.4532936548 0.008446203407 0.0307881804
281 30 -345.9839124 -345.744506 0.007980212952 2.680177524 3.124961367 0.05784101107
275 24 -279.920887 -279.911828 0.0003774582877 0.296318976 0.002753093533 0.01433130935
276 48 -554.2414783 -555.359452 0.02329111953 1.363107902 0.003020630398 0.05738245019
277 40 -459.5808403 -459.216162 0.009116956759 3.331496434 5.0461364 0.07877996941
278 40 -460.5932469 -461.144076 0.01377072696 0.8854449659 0.005582740008 0.038133369
279 24 -279.8214986 -279.635146 0.007764690787 0.9820124065 1.288799837 0.01857538165
280 30 -346.5687933 -346.592525 0.0007910579571 0.5266150861 0.008446203407 0.0372663318
281 30 -346.0051974 -345.744506 0.008689713287 2.266737978 3.124961367 0.06591071604
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.98798689 -66.990732 0.0003431390067 3.827416858e-14 0 6.468494721e-15
283 8 -72.96628082 -72.957807 0.001059227092 1.211802368e-13 0 1.920508746e-14
284 8 -94.143688 -94.145745 0.000257125591 3.721624509e-14 0 4.402582812e-15
285 8 -94.55735557 -94.554682 0.0003341959077 1.187850045e-14 0 1.781925544e-15
286 8 -79.41145355 -79.438363 0.003363681662 1.009702985e-13 0 1.500832155e-14
287 8 -69.62604251 -69.627817 0.0002218111013 2.680009461e-14 0 4.031208238e-15
288 8 -82.60385322 -82.604907 0.0001317222645 1.740759388e-14 0 2.855643962e-15
289 8 14.88830285 14.89048 0.0002721437311 9.750695944e-13 0 1.413039246e-13
290 8 -94.36280437 -94.367599 0.0005993284981 8.971621413e-15 0 1.482256275e-15
291 8 -89.25125222 -89.248227 0.0003781519376 1.243661168e-14 0 2.166561201e-15
292 8 -87.21491181 -87.211997 0.0003643507801 1.251889203e-14 0 1.771008109e-15
293 8 -93.65939482 -93.66897 0.001196897079 3.305428338e-15 0 5.541819129e-16
294 8 -7.985570317 -7.989166 0.0004494603313 8.786213709e-13 0 1.390927891e-13
295 8 -84.98384269 -84.982834 0.0001260857712 3.980899734e-15 0 5.70434903e-16
296 8 -92.53135011 -92.536373 0.0006278606476 2.967469007e-14 0 4.816893412e-15
297 8 -26.78616966 -26.77612 0.001256206936 3.102800558e-13 0 5.146052611e-14
298 8 -77.54581017 -77.544107 0.000212895695 1.264178492e-14 0 1.875814319e-15
299 8 -80.11383462 -80.114217 4.779791474e-05 1.331202698e-14 0 2.16117633e-15
300 8 -42.14006184 -42.143041 0.0003723953139 2.822963049e-13 0 4.750067913e-14
301 8 -91.04165426 -91.040671 0.0001229072395 7.485676725e-15 0 1.098441361e-15
302 8 -84.49883137 -84.499231 4.995374845e-05 7.866445923e-14 0 1.379546072e-14
303 8 -61.82539003 -61.825173 2.712926298e-05 3.173102543e-14 0 5.437779856e-15
304 8 -91.14446311 -91.156873 0.001551236432 1.097653015e-14 0 1.855223512e-15
305 8 -54.6438759 -54.658744 0.001858512894 3.475829345e-13 0 5.961273351e-14
306 8 -72.27918158 -72.277255 0.0002408221965 4.180061622e-15 0 6.816017658e-16
307 8 -74.92643999 -74.923334 0.0003882483241 2.815607609e-14 0 3.88780443e-15
308 8 -64.81821986 -64.798066 0.002519232997 1.06936381e-13 0 1.408638831e-14
309 8 -93.02801971 -93.048342 0.002540285949 2.076756428e-14 0 3.310565312e-15
310 8 -64.38349274 -64.38702 0.0004409073135 2.678134825e-14 0 3.622247178e-15
311 8 -88.38039336 -88.352871 0.003440294919 1.265255655e-13 0 1.64860349e-14
282 8 -67.00264021 -66.990732 0.001488526609 8.433430035e-15 0 1.336965839e-15
283 8 -72.95775647 -72.957807 6.315792708e-06 7.088626003e-14 0 1.005062642e-14
284 8 -94.15079086 -94.145745 0.0006307320023 2.170402335e-14 0 2.708210899e-15
285 8 -94.55576983 -94.554682 0.0001359786018 1.474084452e-14 0 1.937237964e-15
286 8 -79.41650977 -79.438363 0.002731654212 4.302362058e-14 0 6.723860473e-15
287 8 -69.63190553 -69.627817 0.0005110666829 3.590070062e-15 0 6.247172918e-16
288 8 -82.61402432 -82.604907 0.001139664905 9.096009272e-15 0 1.352072389e-15
289 8 14.88715334 14.89048 0.000415832519 3.320038954e-13 0 5.493357866e-14
290 8 -94.35602702 -94.367599 0.001446498011 1.908238335e-14 0 2.545843969e-15
291 8 -89.24943612 -89.248227 0.0001511402674 7.54841953e-15 0 1.151856388e-15
292 8 -87.22359372 -87.211997 0.001449590334 7.232075279e-15 0 1.256228917e-15
293 8 -93.64917611 -93.66897 0.002474235724 2.562826486e-15 0 4.045871452e-16
294 8 -7.97497105 -7.989166 0.001774368715 5.698724164e-13 0 8.465276413e-14
295 8 -84.99735716 -84.982834 0.001815394965 1.485442001e-15 0 2.388135985e-16
296 8 -92.51696416 -92.536373 0.002426104852 4.224677842e-14 0 7.148795445e-15
297 8 -26.79883499 -26.77612 0.002839373384 3.772762505e-13 0 5.060034838e-14
298 8 -77.53738459 -77.544107 0.0008403016067 4.809154091e-15 0 8.572425177e-16
299 8 -80.11476755 -80.114217 6.88189531e-05 5.306221667e-15 0 9.179578394e-16
300 8 -42.12903277 -42.143041 0.00175102934 1.938016048e-13 0 3.12814158e-14
301 8 -91.02990932 -91.040671 0.001345209538 7.38098726e-15 0 1.350193105e-15
302 8 -84.50933136 -84.499231 0.001262545442 4.180300391e-14 0 7.729855529e-15
303 8 -61.79844784 -61.825173 0.003340645524 1.168414611e-14 0 1.646613979e-15
304 8 -91.13057617 -91.156873 0.003287104192 3.607579674e-15 0 5.989900777e-16
305 8 -54.64916677 -54.658744 0.00119715387 1.601497784e-13 0 2.444645261e-14
306 8 -72.27319243 -72.277255 0.0005078214583 1.039035647e-15 0 1.511377828e-16
307 8 -74.91471811 -74.923334 0.001076985865 5.563241689e-15 0 9.461470959e-16
308 8 -64.81833246 -64.798066 0.002533307275 2.99850218e-14 0 4.936878452e-15
309 8 -93.03489705 -93.048342 0.001680619317 2.573747088e-14 0 3.514162457e-15
310 8 -64.39098034 -64.38702 0.0004950423838 2.536631397e-15 0 3.976130767e-16
311 8 -88.36401144 -88.352871 0.001392555055 1.89240372e-14 0 2.968102832e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.76546353 -16.763625 0.0009192671691 1.212699512e-15 0 4.857225733e-16
313 2 16.31338414 16.314145 0.0003804315827 1.182778926e-12 0 4.12882691e-13
314 2 -21.20848354 -21.209071 0.000293730953 3.189326646e-15 0 1.063956697e-15
315 2 -15.78052762 -15.780524 1.811103151e-06 6.202317566e-14 0 2.24201083e-14
316 2 -19.00258978 -19.002205 0.0001923905217 1.926854485e-14 0 6.952960227e-15
317 2 -22.62176643 -22.620568 0.0005992168809 2.884911378e-15 0 1.045460015e-15
318 2 4.096808665 4.096885 3.816758895e-05 3.741786302e-13 0 1.404385867e-13
319 2 56.26172312 56.26276 0.0005184381272 8.366301526e-12 0 2.721097327e-12
320 2 -22.58744328 -22.585113 0.001165141578 9.78123182e-15 0 3.98755103e-15
321 2 -21.79543706 -21.795501 3.197206474e-05 1.275549143e-15 0 4.255854928e-16
322 2 33.109308 33.110078 0.0003850009294 2.274763793e-12 0 7.09025431e-13
323 2 -20.8844222 -20.885998 0.0007878975451 1.106051853e-15 0 3.978299172e-16
324 2 -23.5961218 -23.601336 0.002607101423 3.006899778e-15 0 1.102224775e-15
325 2 -23.2077541 -23.207313 0.0002205521151 1.180614329e-15 0 4.332727861e-16
326 2 -19.89740233 -19.898089 0.0003433340573 2.424451516e-14 0 9.880984919e-15
327 2 -23.40693176 -23.405474 0.0007288777524 9.708316041e-16 0 3.2439329e-16
328 2 -4.781947343 -4.781324 0.0003116714657 3.680136216e-13 0 1.166613102e-13
329 2 -18.86515602 -18.864936 0.0001100117393 6.877560573e-16 0 2.220446049e-16
330 2 -17.81226516 -17.813086 0.0004104196556 3.255642948e-15 0 9.957312752e-16
331 2 -11.19716174 -11.197201 1.963019423e-05 8.250084101e-14 0 2.777321197e-14
332 2 -23.6830762 -23.696705 0.0068144002 9.960070097e-16 0 3.171652755e-16
312 2 -16.76594323 -16.763625 0.00115911362 4.012577019e-16 0 1.272130549e-16
313 2 16.313727 16.314145 0.0002090020287 8.522977532e-13 0 2.912843577e-13
314 2 -21.21034402 -21.209071 0.0006365111695 6.872120685e-15 0 2.12792534e-15
315 2 -15.78459678 -15.780524 0.002036390743 5.336147029e-14 0 2.036655711e-14
316 2 -18.99841039 -19.002205 0.001897304912 2.239169155e-14 0 7.374370624e-15
317 2 -22.62451926 -22.620568 0.001975631086 1.859463356e-15 0 6.41269445e-16
318 2 4.098164524 4.096885 0.0006397617698 8.146391975e-14 0 2.873974207e-14
319 2 56.26275599 56.26276 2.005214956e-06 2.100111166e-12 0 7.880312523e-13
320 2 -22.58944013 -22.585113 0.002163562914 2.325595939e-15 0 9.205599246e-16
321 2 -21.79724013 -21.795501 0.0008695671552 1.041481514e-15 0 3.330669074e-16
322 2 33.11015633 33.110078 3.916334681e-05 1.075694196e-12 0 3.365178506e-13
323 2 -20.88315873 -20.885998 0.001419634749 1.267065587e-15 0 4.718447855e-16
324 2 -23.59568895 -23.601336 0.002823522575 5.608429792e-16 0 2.026949843e-16
325 2 -23.20858075 -23.207313 0.0006338753062 1.066968569e-15 0 3.531490757e-16
326 2 -19.89310508 -19.898089 0.00249195957 4.46325978e-15 0 1.79139111e-15
327 2 -23.40543387 -23.405474 2.006613724e-05 1.336732763e-15 0 4.332471881e-16
328 2 -4.783890308 -4.781324 0.00128315381 4.858288506e-14 0 1.599530693e-14
329 2 -18.86311292 -18.864936 0.000911541058 7.981839547e-16 0 2.821816854e-16
330 2 -17.81642586 -17.813086 0.001669930954 5.796780374e-16 0 1.700029006e-16
331 2 -11.19369733 -11.197201 0.001751837462 3.311244624e-14 0 1.066912762e-14
332 2 -23.68308621 -23.696705 0.006809392594 1.693791366e-15 0 6.36788076e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.07841389 -19.075994 0.0006049723398 1.018652714e-13 0 2.024703286e-14
334 4 -34.87211108 -34.873619 0.0003769809051 8.249991772e-16 0 2.174186757e-16
335 4 -43.95972558 -43.950003 0.002430643777 4.180799486e-15 0 1.071733848e-15
336 4 -40.98585219 -40.991909 0.001514202439 1.189054378e-14 0 2.733653148e-15
337 4 -43.46008546 -43.453929 0.001539113897 3.655486063e-14 0 9.878493513e-15
338 4 -42.69085859 -42.686077 0.001195398517 2.146506265e-15 0 5.485520892e-16
339 4 -33.22059813 -33.224653 0.001013718033 7.591035762e-16 0 1.572815952e-16
340 4 -26.86377414 -26.862709 0.0002662848564 5.725711045e-14 0 1.369043767e-14
341 4 -25.51604685 -25.519883 0.0009590377171 1.658584347e-15 0 4.255854928e-16
342 4 3.460132383 3.463071 0.0007346541946 2.182699391e-13 0 5.340866638e-14
343 4 -31.59395144 -31.59595 0.0004996411987 1.017068833e-15 0 2.477763365e-16
344 4 -45.09577193 -45.100466 0.001173517475 6.496770062e-15 0 1.517577916e-15
345 4 -46.0469023 -46.052258 0.001338926013 1.781985772e-15 0 4.487151391e-16
346 4 -30.00338997 -30.001189 0.0005502420541 9.613811837e-16 0 2.509566629e-16
347 4 -22.85498614 -22.8504 0.001146535079 9.387787506e-16 0 2.312964635e-16
348 4 -9.16225517 -9.164691 0.0006089575763 2.206180903e-13 0 5.62426263e-14
349 4 -24.14468815 -24.150343 0.001413711299 1.120647477e-15 0 2.457524924e-16
350 4 -46.43557172 -46.426795 0.002194180268 1.341245294e-15 0 3.064678141e-16
351 4 -28.45561445 -28.451145 0.001117361714 9.07054775e-15 0 2.577220844e-15
352 4 40.34030176 40.341566 0.0003160603757 1.50502252e-12 0 3.054972905e-13
353 4 19.61809163 19.617912 4.490843383e-05 1.698568363e-12 0 4.18785676e-13
354 4 -26.95690787 -26.954384 0.0006309677493 7.906077178e-16 0 2.046973702e-16
355 4 -46.32832628 -46.323696 0.001157569313 3.260002833e-15 0 8.806612846e-16
356 4 -45.82138829 -45.828947 0.001889677937 4.084847847e-14 0 1.175275155e-14
357 4 -38.16589812 -38.16029 0.001402029393 5.456636046e-16 0 1.249000903e-16
358 4 -32.91421743 -32.919741 0.001380892167 3.810082848e-13 0 1.096207905e-13
359 4 -41.26211046 -41.272675 0.002641135637 5.547738101e-14 0 1.600581974e-14
360 4 -39.75017786 -39.753322 0.0007860339419 1.510993213e-15 0 3.589263898e-16
361 4 -37.55547526 -37.547435 0.002010064278 2.658340647e-14 0 6.28828225e-15
362 4 -36.52953089 -36.52595 0.0008952228418 1.286374366e-15 0 3.654484123e-16
363 4 -45.01232242 -45.016087 0.0009411446299 3.071164652e-15 0 8.050562531e-16
333 4 -19.07363596 -19.075994 0.0005895101293 4.744184646e-14 0 1.121839347e-14
334 4 -34.87911157 -34.873619 0.001373141693 4.002966042e-16 0 9.251858539e-17
335 4 -43.95312198 -43.950003 0.0007797443801 1.487847762e-15 0 3.765795546e-16
336 4 -40.99484537 -40.991909 0.0007340918731 1.024027935e-14 0 2.497098304e-15
337 4 -43.44688586 -43.453929 0.001760783937 2.080760694e-14 0 5.916112349e-15
338 4 -42.69057262 -42.686077 0.00112390432 1.998733218e-15 0 4.943600506e-16
339 4 -33.22567661 -33.224653 0.0002559021662 4.260079648e-16 0 1.055290115e-16
340 4 -26.86518981 -26.862709 0.000620202298 3.30154489e-14 0 8.689119658e-15
341 4 -25.52095377 -25.519883 0.0002676914907 2.917844077e-16 0 6.909981846e-17
342 4 3.462101341 3.463071 0.000242414808 1.321700604e-13 0 2.977725127e-14
343 4 -31.59322684 -31.59595 0.0006807907753 4.683657011e-16 0 9.150666336e-17
344 4 -45.10086836 -45.100466 0.0001005902169 3.741584228e-15 0 7.967661255e-16
345 4 -46.05341338 -46.052258 0.0002888450905 1.018058058e-15 0 2.094678597e-16
346 4 -29.99832748 -30.001189 0.0007153788568 3.4163484e-16 0 8.745897525e-17
347 4 -22.85257324 -22.8504 0.0005433091987 3.959731956e-16 0 9.945747929e-17
348 4 -9.165925325 -9.164691 0.0003085812783 8.013605855e-14 0 2.041068414e-14
349 4 -24.14844551 -24.150343 0.0004743736101 4.96955133e-16 0 1.089984584e-16
350 4 -46.43546878 -46.426795 0.002168446192 2.711261249e-15 0 7.569176767e-16
351 4 -28.45126718 -28.451145 3.054605655e-05 2.111630941e-15 0 5.944319111e-16
352 4 40.34134283 40.341566 5.579175618e-05 3.840031105e-13 0 9.119107921e-14
353 4 19.618876 19.617912 0.0002410012157 2.106620358e-13 0 5.32965743e-14
354 4 -26.95747281 -26.954384 0.0007722034486 3.954560803e-16 0 9.36750677e-17
355 4 -46.33491992 -46.323696 0.002805981158 1.837536497e-15 0 4.186465989e-16
356 4 -45.83316796 -45.828947 0.001055241196 4.737632476e-15 0 1.163348931e-15
357 4 -38.1605867 -38.16029 7.417568812e-05 5.172153026e-16 0 1.306825019e-16
358 4 -32.91257357 -32.919741 0.001791856518 8.893846158e-14 0 2.52645127e-14
359 4 -41.2675263 -41.272675 0.001287175541 1.617292819e-15 0 4.076848632e-16
360 4 -39.74460495 -39.753322 0.00217926144 9.335257346e-16 0 2.214144389e-16
361 4 -37.55548159 -37.547435 0.002011648542 1.092190914e-14 0 2.878701328e-15
362 4 -36.53186903 -36.52595 0.001479758697 3.465281115e-16 0 8.789265612e-17
363 4 -45.01550144 -45.016087 0.0001463897866 2.17774065e-15 0 5.874930172e-16

26
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod
View File

@ -2,19 +2,19 @@
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000485 0.000601 0.061564 0.076587
Displaced_BCC.xyz 9 486 0.002661 0.002932 0.088772 0.113705
Displaced_FCC.xyz 9 432 0.001164 0.001236 0.042531 0.054431
Elastic_BCC.xyz 100 200 0.000296 0.000303 0.000007 0.000011
Elastic_FCC.xyz 100 400 0.000264 0.000323 0.000114 0.000167
GSF_110.xyz 22 528 0.001471 0.001831 0.022262 0.037345
GSF_112.xyz 22 660 0.001658 0.002080 0.043744 0.069580
Liquid.xyz 3 300 0.001533 0.001979 0.208901 0.265429
Surface.xyz 7 236 0.006933 0.008921 0.035684 0.076213
Volume_A15.xyz 30 240 0.000826 0.001268 0.000000 0.000000
Volume_BCC.xyz 21 42 0.000804 0.001663 0.000000 0.000000
Volume_FCC.xyz 31 124 0.001122 0.001284 0.000000 0.000000
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.000808 0.001667 0.049418 0.094072
All files 363 4224 0.001053 0.002171 0.059051 0.106960
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

64
potentials/Ta_coeff.pod
View File

@ -1,33 +1,33 @@
POD_coefficients: 32
-4.443926
4.25078
-2.317635
-3.922128
0.83912
-0.798415
0.263789
-21.611636
-15.666045
-39.299448
8.134479
-42.61896
2.838967
3.786086
5.330253
0.068459
2.964141
0.093199
-0.186874
-0.24054
-0.167102
0.538803
0.02234
-0.001684
0.024819
-0.005126
0.076934
-0.058872
-0.0553
-0.126491
0.117292
0.002696
-4.44242
4.10218
-2.36987
-3.92184
0.83796
-0.79457
0.26230
-21.24294
-15.38460
-38.44056
8.29872
-42.54514
2.79976
3.76109
5.23499
0.04878
2.96006
0.09101
-0.19257
-0.24326
-0.16735
0.53738
0.02236
-0.00154
0.02488
-0.00565
0.07672
-0.05894
-0.05604
-0.12664
0.11723
0.00262

55
src/ML-POD/fitpod_command.cpp
View File

@ -44,7 +44,7 @@ using MathSpecial::powint;
#define MAXLINE 1024
static constexpr double SMALL = 1.0e-12;
static constexpr double SMALL = 1.0e-10;
void FitPOD::command(int narg, char **arg)
{
@ -1245,6 +1245,30 @@ void FitPOD::least_squares_fit(datastruct data)
MPI_Allreduce(MPI_IN_PLACE, desc.A, nd*nd, MPI_DOUBLE, MPI_SUM, world);
if (comm->me == 0) {
// symmetrize A
for (int i = 0; i<nd; i++)
for (int j = i; j<nd; j++) {
double a1 = desc.A[i + nd*j];
double a2 = desc.A[j + nd*i];
desc.A[i + nd*j] = 0.5*(a1+a2);
desc.A[j + nd*i] = 0.5*(a1+a2);
}
// scale A and b
double maxb = 0.0;
for (int i = 0; i<nd; i++)
maxb = (maxb > fabs(desc.b[i])) ? maxb : fabs(desc.b[i]);
maxb = 1.0/maxb;
for (int i = 0; i<nd; i++)
desc.b[i] = desc.b[i]*maxb;
for (int i = 0; i<nd*nd; i++)
desc.A[i] = desc.A[i]*maxb;
for (int i = 0; i<nd; i++) {
desc.c[i] = desc.b[i];
desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + SMALL);
@ -1257,12 +1281,26 @@ void FitPOD::least_squares_fit(datastruct data)
char chu = 'U';
DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info);
// rounding the coefficients up to prec digits after the decimal point
// compute the inverse of A
int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp);
double p = powint(10.0, prec);
for (int count = 0; count < nd; count++)
desc.c[count] = roundf(desc.c[count] * p) / p;
// int lwork = 10*nd;
// int info;
// int *ipiv;
// double *work;
// memory->create(ipiv, nd, "ipiv");
// memory->create(work, lwork, "work");
// DGETRF(&nd, &nd, desc.A, &nd,ipiv, &info);
// DGETRI(&nd, desc.A, &nd, ipiv, work, &lwork, &info);
// memory->destroy(ipiv);
// memory->destroy(work);
// compute c = inverse(A) * b
// for (int i = 0; i<nd; i++) {
// desc.c[i] = 0.0;
// for (int j = 0; j<nd; j++)
// desc.c[i] += desc.A[i + nd*j]*desc.b[j];
// }
}
MPI_Bcast(desc.c, nd, MPI_DOUBLE, 0, world);
@ -1273,9 +1311,12 @@ void FitPOD::least_squares_fit(datastruct data)
std::string filename = podptr->pod.filenametag + "_coefficients" + ".pod";
FILE *fp = fopen(filename.c_str(), "w");
//int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp);
std::string prec = "{:<10." + podptr->pod.precision + "f}\n";
fmt::print(fp, "POD_coefficients: {}\n", nd);
for (int count = 0; count < nd; count++) {
fmt::print(fp, "{} \n", desc.c[count]);
fmt::print(fp, prec.c_str(), desc.c[count]);
}
fclose(fp);
utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n");