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Update reference log files

This commit is contained in:
exapde 2022-12-01 15:53:26 -05:00
parent 1228b89ece
commit 82375f75e4
8 changed files with 475 additions and 475 deletions
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52
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,33 +1,33 @@
POD_coefficients: 32
-4.443926
-4.44393
4.25078
-2.317635
-3.922128
-2.31764
-3.92213
0.83912
-0.798415
0.263789
-21.611636
-15.666045
-39.299448
8.134479
-0.79841
0.26379
-21.61164
-15.66605
-39.29945
8.13448
-42.61896
2.838967
3.786086
5.330253
0.068459
2.964141
0.093199
-0.186874
2.83897
3.78609
5.33025
0.06846
2.96414
0.0932
-0.18687
-0.24054
-0.167102
0.538803
-0.1671
0.5388
0.02234
-0.001684
0.024819
-0.005126
0.076934
-0.058872
-0.00168
0.02482
-0.00513
0.07693
-0.05887
-0.0553
-0.126491
0.117292
0.002696
-0.12649
0.11729
0.0027

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 -753.4395197 -754.220443 0.01220192717 7.735917764 8.398670477 0.1147154979
2 64 -752.9898639 -753.865255 0.01367798519 8.849193611 9.134430545 0.1287099222
3 64 -753.3213353 -754.0221 0.01094944845 8.322442219 9.017261102 0.1154369899
4 64 -753.5960298 -754.279613 0.01068098743 7.708627944 8.381725092 0.1057756981
5 64 -753.0530271 -753.777209 0.01131534266 8.902147994 9.478314477 0.1190328976
6 64 -753.3497465 -754.048643 0.01092025803 7.810224776 8.465317938 0.112742452
7 64 -753.6495656 -754.317603 0.01043808431 7.444800585 8.127690491 0.102268941
8 64 -753.3280175 -753.969161 0.01001786793 8.529195665 9.425464952 0.1063734619
9 64 -753.3956476 -754.141988 0.01166156859 8.169912457 8.821346913 0.1139584758
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
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.7261698 -631.019667 0.01308338496 15.43138395 16.625876 0.2644449236
11 54 -632.2723201 -631.719595 0.01023565003 14.5202304 15.58666626 0.2234298446
12 54 -631.9439351 -631.386255 0.01032740855 15.21474649 15.92378883 0.2259664644
13 54 -633.0720729 -632.575826 0.009189757728 13.38722158 14.55977162 0.2046866997
14 54 -630.8940324 -630.450212 0.008218896431 16.55209341 16.96340726 0.2363414802
15 54 -632.0725658 -631.669379 0.007466423102 15.24354696 16.05757315 0.2277559936
16 54 -632.8031841 -632.431277 0.006887169147 14.21146818 14.69810718 0.2025144624
17 54 -631.680748 -630.960068 0.0133459252 14.71234511 15.99073148 0.2281501834
18 54 -625.0390162 -623.378198 0.03075589206 23.40215688 24.67640432 0.3498686059
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
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9703989 -555.899463 0.001477831283 6.076737992 6.084617063 0.07097248547
20 48 -555.9518662 -555.922478 0.0006122551265 6.27682329 6.297071211 0.093040447
21 48 -555.8357511 -555.800269 0.000739210826 6.149388474 6.021098636 0.0815686259
22 48 -556.265128 -556.196151 0.001437020265 5.061985042 5.127955094 0.08671701082
23 48 -555.6285467 -555.488929 0.002908701807 6.842706732 7.050223459 0.08140865152
24 48 -556.1101174 -556.027926 0.001712320891 5.657600311 5.611881174 0.07972161991
25 48 -556.0591086 -555.968399 0.001889783822 5.87653196 5.979217189 0.07481361625
26 48 -556.0092723 -556.047132 0.0007887441412 5.749752142 5.544452585 0.08230786509
27 48 -555.8262552 -555.747848 0.00163348234 6.360739948 6.47892568 0.09531909796
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
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68357008 -23.689367 0.002898462261 0.0006476695808 0.0006222748589 7.473325142e-06
29 2 -23.68285091 -23.689888 0.003518544934 0.0006432766698 0.0006166052222 7.127244036e-06
30 2 -23.68297227 -23.689996 0.003511864368 0.0009101933178 0.0008810425642 1.137181954e-05
31 2 -23.68111846 -23.690957 0.004919268618 1.042566838e-06 0 4.159518448e-07
32 2 -23.67923675 -23.690521 0.005642123482 0.0006251583319 0.0005982273815 7.343384127e-06
33 2 -23.67789429 -23.69038 0.006242854931 0.0006209555281 0.0005925723585 7.867648595e-06
34 2 -23.6841901 -23.689202 0.002505949103 0.0006510538339 0.0006279363025 6.902961306e-06
35 2 -23.6817339 -23.690482 0.004374051849 0.0009007686544 0.0008640138888 1.28303363e-05
36 2 -23.68304809 -23.689902 0.003426956977 0.000642280835 0.0006152154094 8.366915387e-06
37 2 -23.68067677 -23.690563 0.004943114549 0.0006308866948 0.0006038725031 7.233826489e-06
38 2 -23.68341358 -23.690207 0.003396710976 0.001116385831 0.00107369735 1.742924023e-05
39 2 -23.68372973 -23.689285 0.002777636278 0.000920186227 0.000890013483 1.081395137e-05
40 2 -23.68347999 -23.689768 0.003144003568 0.001118469888 0.001080249045 1.561300111e-05
41 2 -23.68227995 -23.68968 0.003700025468 0.0009056812782 0.0008680034562 1.294250711e-05
42 2 -23.68263492 -23.690074 0.003719541184 0.001434314422 0.001373818765 2.364347795e-05
43 2 -23.68473084 -23.688108 0.001688580762 0.0006578009952 0.0006336134468 7.710645761e-06
44 2 -23.68408896 -23.689241 0.002576019547 0.0009210097897 0.0008880101351 1.143763791e-05
45 2 -23.68388368 -23.68952 0.002818158541 0.000916749582 0.0008860011287 1.070604414e-05
46 2 -23.68528295 -23.686278 0.0004975230071 0.0006658878027 0.0006406777661 8.368684534e-06
47 2 -23.67633289 -23.690097 0.006882053616 0.0008723089448 0.0008410160522 1.077034704e-05
48 2 -23.67839042 -23.690811 0.006210289454 0.0008799694949 0.0008500070588 1.056389675e-05
49 2 -23.67985459 -23.690266 0.005205706375 0.001090221372 0.001044322747 1.874691966e-05
50 2 -23.68213524 -23.690597 0.004230880195 0.001104090046 0.001050833003 2.174274078e-05
51 2 -23.68054277 -23.690673 0.005065113276 0.000630184524 0.0006038907186 7.629961814e-06
52 2 -23.68189335 -23.690551 0.004328825746 0.0009009023115 0.0008590064028 1.44079898e-05
53 2 -23.68195334 -23.690693 0.004369829751 0.0008999867308 0.0008590110593 1.470672156e-05
54 2 -23.68101045 -23.69021 0.004599775338 0.0008986022063 0.0008730051546 9.195788006e-06
55 2 -23.684302 -23.688943 0.002320497965 0.0009218661318 0.0008800306813 1.57511044e-05
56 2 -23.6784622 -23.690136 0.00583689819 0.0006229286326 0.000593996633 8.165135387e-06
57 2 -23.6849788 -23.687444 0.001232601938 0.0009334488913 0.000903059245 1.245990111e-05
58 2 -23.68366974 -23.689801 0.003065631315 0.0009146894241 0.0008740011442 1.379092579e-05
59 2 -23.68152263 -23.690408 0.004442685267 8.676775364e-07 0 3.240683101e-07
60 2 -23.68119667 -23.690362 0.004582665959 0.0006335690406 0.0006067503605 9.151772751e-06
61 2 -23.67233298 -23.688881 0.008274012207 0.0008552037748 0.0008250054545 1.060322841e-05
62 2 -23.67917401 -23.690515 0.005670493015 0.001532435024 0.001475779794 2.030017761e-05
63 2 -23.67790624 -23.690551 0.006322381902 0.0006218065113 0.0005996599036 7.059500028e-06
64 2 -23.68320143 -23.689487 0.003142785942 0.0006460138038 0.0006194384554 7.3066601e-06
65 2 -23.68344398 -23.68986 0.003208010974 0.0009128394485 0.0008860124153 1.006356888e-05
66 2 -23.68381555 -23.689288 0.002736226772 0.001450142714 0.001396479144 1.634616893e-05
67 2 -23.67704651 -23.690457 0.006705245701 0.0006177100227 0.0005939831647 6.846388179e-06
68 2 -23.67556685 -23.689792 0.007112574278 0.0008684329315 0.0008340587509 1.37088535e-05
69 2 -23.67587842 -23.690006 0.007063788948 0.0006135950521 0.0005897694465 7.837917974e-06
70 2 -23.67777852 -23.690571 0.006396241453 0.000619750431 0.0005939781141 7.168391911e-06
71 2 -23.68273866 -23.690213 0.003737167855 0.001110555197 0.001084315452 1.071558465e-05
72 2 -23.67874545 -23.690617 0.005935773374 0.0006240191924 0.0006024682564 6.387330916e-06
73 2 -23.68235401 -23.689761 0.003703492554 0.0009081461437 0.0008790688255 1.176637876e-05
74 2 -23.67677212 -23.69027 0.006748940142 7.176920437e-07 0 2.125746053e-07
75 2 -23.68168543 -23.690599 0.004456782954 0.0006366118753 0.0006137752031 6.341630545e-06
76 2 -23.68001685 -23.69061 0.00529657559 9.682984579e-07 0 3.952493185e-07
77 2 -23.68012504 -23.690603 0.005238979666 0.0008909323896 0.0008590331775 1.209863893e-05
78 2 -23.68492593 -23.687908 0.001491032896 0.0009326798544 0.0009010105438 1.159198938e-05
79 2 -23.67954816 -23.690688 0.005569919364 0.0008876859514 0.0008470064935 1.373204273e-05
80 2 -23.68319907 -23.689988 0.003394465861 0.0006441851636 0.0006194465272 7.196266313e-06
81 2 -23.68325733 -23.689613 0.00317783291 0.0009115400019 0.0008740732235 1.494814351e-05
82 2 -23.68185203 -23.690678 0.004412983311 0.0006364083637 0.0006123757017 7.22498369e-06
83 2 -23.68200054 -23.69017 0.004084730757 0.0009027691188 0.0008750051428 9.384461267e-06
84 2 -23.68487152 -23.687892 0.001510240809 0.001140507566 0.001112070142 1.160969627e-05
85 2 -23.68274971 -23.690132 0.003691145347 0.0009071545764 0.000868018433 1.454440465e-05
86 2 -23.68021929 -23.690843 0.005311855048 0.0006294967706 0.0006081134763 5.673329153e-06
87 2 -23.67961852 -23.690598 0.005489738276 0.001257400116 0.001217674833 1.196271714e-05
88 2 -23.67873425 -23.690656 0.005960873863 0.0006241811203 0.0006024765556 6.895196197e-06
89 2 -23.67888855 -23.690254 0.005682727078 0.001083057007 0.001043496047 1.615570716e-05
90 2 -23.67965571 -23.690694 0.005519146598 0.0006263880995 0.0006010740387 7.903663433e-06
91 2 -23.68206287 -23.690097 0.004017066434 0.0009027581867 0.0008730234819 1.123505835e-05
92 2 -23.68479866 -23.688402 0.001801667827 0.0006565957526 0.000632180354 7.524799026e-06
93 2 -23.6842873 -23.688669 0.002190848401 0.001131884999 0.001092474256 1.608933039e-05
94 2 -23.68021551 -23.690538 0.005161243565 0.000890922204 0.0008610145179 1.006752543e-05
95 2 -23.68293933 -23.689722 0.003391332505 0.0006455669301 0.0006251287867 7.046587733e-06
96 2 -23.67899249 -23.690581 0.005794253989 7.440750433e-07 0 2.351669902e-07
97 2 -23.6841218 -23.688755 0.002316601774 0.0006510220532 0.0006251143895 8.030815585e-06
98 2 -23.67371744 -23.689312 0.007797282224 0.0008603713038 0.0008290597083 1.275536092e-05
99 2 -23.68492771 -23.687388 0.001230143224 0.001144249807 0.001120237475 9.80458648e-06
100 2 -23.68178479 -23.690664 0.004439603685 0.0006357555325 0.0006109402589 6.039207306e-06
101 2 -23.6745451 -23.68941 0.00743245014 0.0006109713115 0.0005883553348 7.479475988e-06
102 2 -23.68325218 -23.690035 0.003391409388 0.0009114858624 0.0008810062429 1.060062799e-05
103 2 -23.6758883 -23.690015 0.007063352402 0.0008691588468 0.0008450195264 9.413840007e-06
104 2 -23.67860026 -23.690752 0.006075868708 0.000623547953 0.0005996415596 6.797731236e-06
105 2 -23.68301397 -23.689825 0.003405513728 0.0009121100033 0.0008800215906 1.101745333e-05
106 2 -23.67880013 -23.690562 0.005880936811 0.0008835110619 0.0008560011682 9.575834821e-06
107 2 -23.6787822 -23.690622 0.005919900643 0.0008821096292 0.0008390017878 1.484179711e-05
108 2 -23.68438104 -23.688764 0.00219148243 0.0009237289761 0.0008910185183 1.209484555e-05
109 2 -23.68344374 -23.690011 0.003283630323 0.0006455208747 0.0006194287691 6.989147689e-06
110 2 -23.68479935 -23.687696 0.001448323758 0.001141798299 0.001087589996 2.213689216e-05
111 2 -23.67981715 -23.691019 0.005600926975 0.0008874601359 0.0008540035129 1.130883654e-05
112 2 -23.68443698 -23.689025 0.0022940095 6.714179984e-07 0 2.644763425e-07
113 2 -23.68212512 -23.689952 0.00391343916 7.375818418e-07 0 2.877103439e-07
114 2 -23.67939312 -23.69061 0.005608441131 0.0008858355442 0.0008580011655 9.722942033e-06
115 2 -23.68102987 -23.690595 0.004782566793 0.000894200007 0.0008680069124 9.371127015e-06
116 2 -23.67747457 -23.690231 0.006378214165 0.000618438972 0.0005925892338 8.312546169e-06
117 2 -23.67813423 -23.690469 0.006167385647 0.0008788054473 0.0008500294113 1.135315279e-05
118 2 -23.68282938 -23.690482 0.003826308869 0.0009064566494 0.0008740102974 1.179543837e-05
119 2 -23.6744702 -23.689613 0.007571399134 0.0008635824794 0.0008320192305 1.187387824e-05
120 2 -23.68505197 -23.687426 0.001187015168 0.001144006759 0.00109577735 1.970532458e-05
121 2 -23.68306088 -23.689562 0.003250557809 0.0006464171582 0.0006265237426 6.30185027e-06
122 2 -23.68138394 -23.6904 0.004508030379 4.267899969e-07 0 1.730268363e-07
123 2 -23.67846891 -23.690561 0.006046044304 0.000622502352 0.0005982273815 6.582525333e-06
124 2 -23.67295985 -23.689107 0.008073574679 0.0008575387714 0.0008180073349 1.391629465e-05
125 2 -23.68127404 -23.690145 0.004435479711 0.0008995464075 0.0008740766557 1.085134442e-05
126 2 -23.67781528 -23.690482 0.006333361506 0.0006205805865 0.0005939983165 8.129540341e-06
127 2 -23.68321988 -23.689864 0.003322059766 0.0009128894952 0.0008860124153 9.977983479e-06
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
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.44946084 -46.437936 0.002881209803 0.0007059517818 0.001265949446 0.0001575350021
129 4 -46.45318664 -46.438504 0.003670659634 0.0007169000961 0.001492549497 0.0002042261294
130 4 -46.44686229 -46.436378 0.002621072162 0.0004860988441 0.000810592376 0.000110919211
131 4 -46.45359512 -46.441551 0.003011029465 0.0008594116243 0.001283675193 0.0001241243655
132 4 -46.42406172 -46.416957 0.001776179649 0.0007451674526 0.001186145859 0.0001212777676
133 4 -46.45079649 -46.440495 0.002575371375 0.0007246815689 0.001212440514 0.0001129405221
134 4 -46.45014367 -46.437972 0.003042916446 0.001112414546 0.002358226452 0.0003178534398
135 4 -46.46245921 -46.44586 0.004149801556 0.001073813806 0.002033949852 0.0002714146015
136 4 -46.4474371 -46.435744 0.002923274711 0.0008366681425 0.001690849491 0.0002714267875
137 4 -46.45238658 -46.438209 0.00354439416 0.0007011650892 0.001160049999 0.0001103007441
138 4 -46.43643698 -46.42629 0.002536745807 0.0004829896484 0.0005297018029 1.496915965e-05
139 4 -46.45467783 -46.443301 0.002844207873 0.0008550513344 0.001818421568 0.0002405035249
140 4 -46.45136527 -46.439002 0.003090817028 0.0009776453898 0.001416973535 0.0001150983581
141 4 -46.4422357 -46.432438 0.002449424645 0.0008916578761 0.001010469198 5.904333921e-05
142 4 -46.41842246 -46.412654 0.001442114391 0.00109938818 0.001801959766 0.0001913307552
143 4 -46.45596466 -46.443231 0.003183415323 0.0006931730316 0.001691590967 0.0002107571517
144 4 -46.44140165 -46.431513 0.002472163019 0.001144599218 0.001680544852 0.0001345265326
145 4 -46.4445789 -46.435608 0.002242726063 0.0007081484568 0.0009593039143 5.897508418e-05
146 4 -46.45130415 -46.437689 0.003403787207 0.0007229353959 0.001217708504 0.0001424740903
147 4 -46.43753812 -46.428447 0.002272781173 0.0008678661915 0.002060081552 0.0003087194589
148 4 -46.44294408 -46.432255 0.002672269341 0.0005285320159 0.0006274201144 5.646771685e-05
149 4 -46.45484037 -46.442315 0.003131341646 0.0008613414916 0.002424436842 0.0004118847901
150 4 -46.44918882 -46.436613 0.003143954806 0.0004829942704 0.0005321240457 3.906892206e-05
151 4 -46.44093872 -46.430825 0.002528431194 0.0007516405001 0.001399987143 0.0001679981355
152 4 -46.44335063 -46.43312 0.002557657509 0.0004849747582 0.0007272771136 6.331917397e-05
153 4 -46.4451821 -46.434347 0.002708773982 0.0007119863871 0.001284451634 0.0001587302604
154 4 -46.43967952 -46.430573 0.002276630304 0.000725791162 0.001315746176 0.0001430586111
155 4 -46.46205566 -46.445665 0.004097664853 0.0008319942302 0.00180789159 0.0002729989341
156 4 -46.44738517 -46.435898 0.002871791991 0.0007089379991 0.001869300939 0.0002655933893
157 4 -46.45280387 -46.442107 0.00267421641 0.0005069921649 0.0006020930161 3.205185817e-05
158 4 -46.44687411 -46.434432 0.003110527102 0.000834703705 0.001092982159 9.517224173e-05
159 4 -46.45034479 -46.436308 0.003509198524 0.0009913889372 0.001839150891 0.0002491228221
160 4 -46.43245891 -46.423938 0.002130227608 0.0007728082903 0.001463463016 0.0001991770679
161 4 -46.43700601 -46.428115 0.002222753653 0.0005387076862 0.0008584497656 9.33590575e-05
162 4 -46.43551755 -46.4269 0.002154387664 0.001005362036 0.001845719914 0.0002452371005
163 4 -46.43189201 -46.421142 0.002687503314 0.0009126902826 0.001309150106 9.422113006e-05
164 4 -46.44106961 -46.432233 0.002209153656 0.0006930686501 0.0007253109678 2.446546383e-05
165 4 -46.44096838 -46.429408 0.002890094301 0.0007160466358 0.001068327665 9.398891361e-05
166 4 -46.45973643 -46.445145 0.003647857812 0.0008295280192 0.001776038288 0.0002424178674
167 4 -46.44582987 -46.435868 0.002490466865 0.001003143674 0.002376074704 0.0003903228968
168 4 -46.45158631 -46.439663 0.002980828458 0.0004754954284 0.001119403413 0.0001158360044
169 4 -46.43610711 -46.428287 0.00195502846 0.001032679314 0.001277000392 7.062782819e-05
170 4 -46.43237382 -46.424584 0.001947455634 0.0005466196181 0.0008032957114 5.904538768e-05
171 4 -46.41880301 -46.413045 0.00143950147 0.0008981127415 0.001248322074 7.402019079e-05
172 4 -46.44596787 -46.436994 0.002243467028 0.0008463276788 0.001331939188 0.0001692942649
173 4 -46.45738742 -46.443604 0.003445855521 0.000700586699 0.001177046303 0.000122993381
174 4 -46.45316817 -46.439718 0.003362542273 6.681215067e-07 0 1.773825207e-07
175 4 -46.44922627 -46.435527 0.003424817474 0.000865794214 0.0009338393866 5.636202329e-05
176 4 -46.44518347 -46.434787 0.002599117883 0.0008849593873 0.00117329195 7.00781631e-05
177 4 -46.44789271 -46.434929 0.00324092764 0.001002501763 0.001349491756 8.897677378e-05
178 4 -46.4367224 -46.426499 0.002555851128 0.0009092130002 0.001248937949 9.236899804e-05
179 4 -46.4493312 -46.437025 0.003076549889 0.0006791264395 0.000938418883 7.462544216e-05
180 4 -46.43883963 -46.428937 0.002475658531 0.0008989435542 0.001286352984 0.000109197596
181 4 -46.45414878 -46.442516 0.002908194732 0.0005036282075 0.00094855469 0.0001419815149
182 4 -46.44059169 -46.428736 0.002963922884 0.0007535712108 0.001424321593 0.0001692029279
183 4 -46.4443012 -46.433359 0.002735549554 0.0008908902815 0.001276381604 0.0001037439626
184 4 -46.45261219 -46.438799 0.003453297345 0.0006854682811 0.0008186940821 3.693264589e-05
185 4 -46.45480785 -46.441993 0.00320371282 0.0007001721613 0.001887735151 0.0002673180585
186 4 -46.44949691 -46.439033 0.002615976497 0.0006781476191 0.000821568013 5.231563979e-05
187 4 -46.44857302 -46.436967 0.002901504423 0.0008575247524 0.001482323514 0.0001809136957
188 4 -46.437585 -46.427245 0.002585000944 0.0008765280592 0.001293885621 0.000101539299
189 4 -46.45134333 -46.438046 0.003324332868 0.0009900604904 0.001627288542 0.0001753075036
190 4 -46.42810762 -46.420083 0.002006155854 0.001157696929 0.002395244873 0.0003659904085
191 4 -46.46063607 -46.445247 0.003847267704 0.0006869054716 0.001219330964 0.0001280833908
192 4 -46.45906693 -46.446044 0.003255733695 0.0006819075092 0.001305329077 0.000140550471
193 4 -46.44724916 -46.434472 0.003194289559 0.0007033263088 0.0008323340675 6.714683292e-05
194 4 -46.45651872 -46.44458 0.002984680926 0.000496973993 0.0009744208536 8.595908969e-05
195 4 -46.45405423 -46.441776 0.003069557896 0.0008612528781 0.001339231869 0.0001399810764
196 4 -46.44934331 -46.436389 0.003238576596 0.001003478868 0.001786741168 0.0002041186774
197 4 -46.45990301 -46.446416 0.003371752962 0.0004885952563 0.0006588778339 6.598235577e-05
198 4 -46.46574424 -46.449806 0.003984561217 0.0009395142692 0.002135055034 0.0003147143788
199 4 -46.43466029 -46.427189 0.001867821965 0.0007682003442 0.001050788276 7.239994645e-05
200 4 -46.43620191 -46.427857 0.002086227661 0.0007642498579 0.001487666629 0.0001834031603
201 4 -46.45578387 -46.44004 0.003935968656 0.0005000796366 0.000757202747 5.818571937e-05
202 4 -46.44839433 -46.437214 0.002795081943 0.0007072966791 0.001505586265 0.0001800440006
203 4 -46.43165741 -46.422628 0.002257351783 0.0007344718456 0.001601713458 0.0002616138596
204 4 -46.45735214 -46.443535 0.003454285638 0.0009771791836 0.001590304373 0.0001702040977
205 4 -46.45145006 -46.439922 0.002882013969 0.0008658058551 0.001530493385 0.000153644571
206 4 -46.44961108 -46.437675 0.002984020264 0.001119444398 0.002440246094 0.0004075999716
207 4 -46.45842415 -46.445558 0.003216537903 0.0006753653364 0.00113392416 0.0001202431075
208 4 -46.45130946 -46.439106 0.003050865386 0.0009894153822 0.001830731002 0.0002463345623
209 4 -46.45828827 -46.443073 0.003803818666 0.0004749410178 0.0005766870902 2.881127759e-05
210 4 -46.45362236 -46.4397 0.003480589015 0.0006954529033 0.001204174406 0.0001161302079
211 4 -46.44819756 -46.436374 0.002955889715 0.0007321375362 0.001461656594 0.000228755827
212 4 -46.4366653 -46.426557 0.002527074736 0.0007296592395 0.001359624213 0.0001256700706
213 4 -46.44485391 -46.434009 0.00271122789 0.0008676645321 0.001391131194 0.0001548292749
214 4 -46.44732836 -46.436262 0.002766589763 0.001112455127 0.002503347159 0.0003218075138
215 4 -46.44413769 -46.434505 0.002408171446 0.000865619144 0.001041637173 5.025581494e-05
216 4 -46.45096887 -46.438768 0.003050216922 0.0008453608327 0.001098285027 8.722870768e-05
217 4 -46.45112135 -46.440254 0.002716837075 0.0004882493106 0.0006069892915 5.841285839e-05
218 4 -46.43461431 -46.42286 0.00293857668 0.0004966708682 0.0007365242698 7.580592817e-05
219 4 -46.42608051 -46.418078 0.002000628526 0.001048974228 0.002028412187 0.000248185672
220 4 -46.45346451 -46.440513 0.003237876554 0.0006995840397 0.001158189967 0.0001378521591
221 4 -46.41579712 -46.409824 0.001493280413 0.0007527990274 0.001759573812 0.0002392916153
222 4 -46.45496713 -46.440329 0.00365953297 0.0005005584348 0.0009534044263 0.0001069297301
223 4 -46.45001507 -46.43773 0.003071266979 0.0006817513279 0.000926180328 7.40658218e-05
224 4 -46.425356 -46.416525 0.002207749193 0.0005574134386 0.0007573664899 5.999066824e-05
225 4 -46.45387552 -46.440293 0.00339562912 0.0006952791412 0.0007725386722 1.896785007e-05
226 4 -46.45280913 -46.43839 0.003604781587 0.0005074078183 0.0005612022808 1.704831885e-05
227 4 -46.45375609 -46.438916 0.003710021588 0.0006927919403 0.001650878554 0.0002160838271
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
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7396582 -279.068761 0.01371261595 2.284602659 1.756353161 0.04751012859
229 24 -279.9016906 -279.784296 0.004891442625 0.9481113852 0.9057668891 0.02409154257
230 24 -279.9932456 -279.901657 0.003816190289 0.279400233 0.001565946359 0.01127830538
231 24 -279.6327567 -279.584238 0.002021611815 1.573379541 1.035572248 0.05514574386
232 24 -279.9016931 -279.784283 0.004892086247 0.9481010155 0.9056396189 0.02412051848
233 24 -279.1810122 -279.302158 0.005047739975 2.389116397 1.771965137 0.06278120133
234 24 -279.5892802 -279.55564 0.001401675982 1.951062063 1.405626506 0.05372912749
235 24 -279.0102987 -279.246939 0.009860014039 1.576097337 0.4813964151 0.08186307778
236 24 -279.1810162 -279.302157 0.005047532754 2.389114224 1.771953347 0.06278166304
237 24 -279.0104471 -279.246935 0.009853662889 1.575279641 0.4809484798 0.08192543637
238 24 -279.9932111 -279.896025 0.004049422877 0.280729419 0.01060549839 0.01126095274
239 24 -279.6330166 -279.584237 0.002032483535 1.572276586 1.035836121 0.05511218484
240 24 -278.8609603 -279.124427 0.01097777996 2.385269302 1.809545887 0.06238812231
241 24 -279.2921166 -279.379366 0.003635392366 1.778964942 0.8982692706 0.0765434168
242 24 -279.2920597 -279.37937 0.003637927838 1.778928014 0.898081355 0.07655045305
243 24 -278.860958 -279.124427 0.01097787369 2.385268852 1.809523374 0.06238398575
244 24 -279.9932456 -279.901657 0.00381619029 0.2794002312 0.001570374478 0.01127768663
245 24 -279.9063253 -279.79264 0.004736887983 0.8363530021 0.8392614852 0.02424529253
246 24 -279.9932111 -279.896025 0.004049422876 0.2807294208 0.01060243293 0.01126140635
247 24 -278.897179 -279.206496 0.01288820655 1.389124144 0.005326518563 0.06646568615
248 24 -279.5892847 -279.55564 0.001401860871 1.951054177 1.4056319 0.0537282509
249 24 -279.9063361 -279.79264 0.004737338167 0.8363668475 0.8392625708 0.02424760417
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
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1452679 -345.175835 0.001018902696 2.717314534 1.057395322 0.1392036953
251 30 -346.8224673 -346.361714 0.01535844467 1.632237407 1.220284939 0.1010632414
252 30 -346.3073521 -345.795524 0.01706093586 2.436245471 2.112860875 0.1171593089
253 30 -344.8862591 -345.164602 0.009278096025 3.314769267 1.765832199 0.1575962557
254 30 -346.967861 -346.593523 0.01247793188 1.328227318 0.01148867129 0.08673381372
255 30 -346.7949703 -346.396186 0.0132928107 1.743707292 0.9954683928 0.09785718963
256 30 -345.0965972 -345.319406 0.007426961493 3.755119172 1.772040852 0.1804894956
257 30 -345.6490513 -345.594794 0.001808575571 3.429958035 1.516014157 0.1669270445
258 30 -346.285968 -345.98566 0.01001026741 2.707663999 1.406252265 0.1355671916
259 30 -345.7076178 -345.383994 0.01078745868 2.46423889 0.963574308 0.1337791221
260 30 -346.9674893 -346.582564 0.01283084299 1.328998806 0.0126740587 0.08673671097
261 30 -345.3323313 -345.452139 0.0039935904 4.516034655 2.787719406 0.1519620497
262 30 -346.9678678 -346.593523 0.01247815942 1.328211629 0.01148834 0.08673304558
263 30 -345.5949496 -345.281949 0.01043335207 2.924113681 1.873142686 0.1300207465
264 30 -346.1585957 -345.928661 0.007664489671 3.427692392 2.100874472 0.132999286
265 30 -344.6854947 -345.111657 0.01420541093 4.880428055 3.358068319 0.1517796369
266 30 -346.8151904 -346.367123 0.01493558137 1.700993179 1.335797131 0.1013862027
267 30 -346.9674393 -346.582565 0.01282914174 1.328986877 0.01254743735 0.08673769252
268 30 -344.5301287 -344.91356 0.01278104208 4.310099609 3.441834403 0.1293848618
269 30 -346.3484685 -345.836703 0.01705884991 2.178096802 1.608769148 0.1177899133
270 30 -344.9150591 -344.984307 0.002308264838 3.519858212 2.542628782 0.1220548028
271 30 -346.7857114 -346.393931 0.01305934818 1.941975359 1.211680725 0.09899565206
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
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.745209 -1105.601723 0.008565137391 31.15939863 31.39853886 0.5823258595
273 100 -1098.997142 -1099.673012 0.006758695638 34.3263521 32.03167218 0.6352156539
274 100 -1123.75073 -1121.31506 0.02435669988 23.6989518 20.81076453 0.4839989219
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
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9932114 -279.911828 0.003390976374 0.2807296895 0.002753093533 0.0116292369
276 48 -551.0948566 -555.359452 0.08884573832 6.531041263 0.003020630398 0.1946213156
277 40 -458.2096687 -459.216162 0.02516233339 5.603993748 5.0461364 0.1096924818
278 40 -459.8572531 -461.144076 0.03217057273 2.68784567 0.005582740008 0.08164231274
279 24 -279.8964828 -279.635146 0.01088903218 1.236329378 1.288799837 0.008642179676
280 30 -346.9678614 -346.592525 0.01251121193 1.32822653 0.008446203407 0.08667768322
281 30 -345.8879465 -345.744506 0.004781349485 3.991621312 3.124961367 0.08608530356
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
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46733144 -66.990732 0.06542507042 6.292374112e-15 0 1.058325881e-15
283 8 -72.67704041 -72.957807 0.03509582404 2.122626763e-14 0 3.04436742e-15
284 8 -94.20694875 -94.145745 0.007650469047 1.612695049e-14 0 2.109719362e-15
285 8 -94.43965931 -94.554682 0.01437783605 4.636893866e-15 0 7.740330451e-16
286 8 -79.39856373 -79.438363 0.004974908255 2.509221988e-14 0 3.755965446e-15
287 8 -69.38884282 -69.627817 0.02987177293 3.839355742e-15 0 6.166941957e-16
288 8 -83.0545189 -82.604907 0.056201488 6.106237477e-15 0 7.773006775e-16
289 8 14.36893927 14.89048 0.06519259094 6.490312295e-14 0 9.763168283e-15
290 8 -94.13376996 -94.367599 0.0292286297 1.450973295e-14 0 2.197714568e-15
291 8 -89.38611386 -89.248227 0.01723585771 5.333821949e-15 0 7.775897981e-16
292 8 -87.49619464 -87.211997 0.03552470525 8.204896556e-15 0 1.105597095e-15
293 8 -93.42139186 -93.66897 0.03094726694 2.914289253e-15 0 4.358532721e-16
294 8 -8.052408096 -7.989166 0.007905261965 5.820471529e-14 0 9.589736593e-15
295 8 -85.37699143 -84.982834 0.04926967816 2.25308193e-15 0 3.282964178e-16
296 8 -92.37323383 -92.536373 0.02039239617 1.781730319e-14 0 2.869088069e-15
297 8 -26.57169321 -26.77612 0.02555334914 3.722568957e-14 0 6.12999234e-15
298 8 -77.90866149 -77.544107 0.04556931099 4.718403291e-15 0 7.82035027e-16
299 8 -80.55563987 -80.114217 0.05517785882 7.690247523e-15 0 1.19775428e-15
300 8 -41.83500694 -42.143041 0.03850425696 4.320621035e-14 0 7.022862534e-15
301 8 -91.0207139 -91.040671 0.002494637097 4.870503311e-15 0 7.04659132e-16
302 8 -84.76871066 -84.499231 0.03368495759 3.263017465e-14 0 5.995312753e-15
303 8 -60.71232596 -61.825173 0.1391058795 1.525739923e-14 0 2.740212571e-15
304 8 -91.58126104 -91.156873 0.05304850544 2.371424987e-15 0 3.691753572e-16
305 8 -54.28651746 -54.658744 0.04652831778 9.1927999e-14 0 1.619696287e-14
306 8 -72.29254008 -72.277255 0.001910634789 2.067690874e-15 0 3.0939516e-16
307 8 -75.14366005 -74.923334 0.02754075605 3.276487179e-15 0 5.435466891e-16
308 8 -64.41787607 -64.798066 0.04752374092 9.567991212e-15 0 1.517593921e-15
309 8 -93.30055253 -93.048342 0.03152631678 9.16253879e-15 0 1.539729433e-15
310 8 -63.56339475 -64.38702 0.1029531559 2.741410705e-15 0 4.813044494e-16
311 8 -88.81221251 -88.352871 0.05741768908 1.347569279e-14 0 2.119524897e-15
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
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.3892208 -16.763625 0.1872021017 8.055096513e-16 0 2.752427915e-16
313 2 16.19621342 16.314145 0.05896578873 7.035458691e-14 0 2.798745032e-14
314 2 -21.24233305 -21.209071 0.01663102623 2.234837888e-15 0 7.898812933e-16
315 2 -15.80564436 -15.780524 0.01256018007 2.059777585e-14 0 7.852840195e-15
316 2 -19.0554496 -19.002205 0.02662229766 4.707323882e-15 0 1.629118937e-15
317 2 -22.67418212 -22.620568 0.02680706246 2.614416478e-15 0 1.023486851e-15
318 2 4.042432039 4.096885 0.02722648067 2.582921959e-14 0 7.72530188e-15
319 2 56.21033325 56.26276 0.02621337524 6.437757669e-14 0 1.684080844e-14
320 2 -22.55812404 -22.585113 0.01349447872 2.934881443e-15 0 1.170360105e-15
321 2 -21.75999407 -21.795501 0.01775346695 5.389157964e-16 0 1.989149586e-16
322 2 33.307593 33.110078 0.09875749949 3.226078415e-14 0 9.46233832e-15
323 2 -20.82158372 -20.885998 0.03220713949 1.149094239e-15 0 3.60822483e-16
324 2 -23.55240649 -23.601336 0.02446475277 1.645341111e-15 0 6.113228774e-16
325 2 -23.17149512 -23.207313 0.01790894248 2.937606127e-15 0 9.697459967e-16
326 2 -19.78176848 -19.898089 0.05816026146 3.206835173e-15 0 1.246687938e-15
327 2 -23.45030426 -23.405474 0.02241513077 1.103507767e-15 0 4.157553931e-16
328 2 -4.65307453 -4.781324 0.06412473479 1.483484967e-14 0 3.771288837e-15
329 2 -18.6753677 -18.864936 0.0947841498 9.922375661e-16 0 3.515706245e-16
330 2 -17.53442493 -17.813086 0.1393305363 3.703055658e-16 0 1.20274161e-16
331 2 -11.04842926 -11.197201 0.07438586763 1.150235279e-14 0 3.454123561e-15
332 2 -23.68492926 -23.696705 0.005887869384 2.123939382e-15 0 6.813126452e-16
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
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13357869 -19.075994 0.0143961719 1.329315554e-14 0 3.314406041e-15
334 4 -35.26072233 -34.873619 0.09677583338 8.730748016e-16 0 1.864285636e-16
335 4 -43.93369385 -43.950003 0.004077287669 1.683392501e-15 0 4.196585209e-16
336 4 -41.03696405 -40.991909 0.01126376229 4.25983607e-15 0 9.834436506e-16
337 4 -43.42248008 -43.453929 0.007862229828 1.245785098e-14 0 3.495848687e-15
338 4 -42.6738357 -42.686077 0.003060325446 9.389737656e-16 0 2.211411031e-16
339 4 -33.58855193 -33.224653 0.09097473132 1.317966364e-15 0 2.933128277e-16
340 4 -27.01173058 -26.862709 0.03725539489 3.682944582e-15 0 8.583276343e-16
341 4 -25.59010086 -25.519883 0.01755446476 8.917491094e-16 0 2.116362641e-16
342 4 3.441783426 3.463071 0.005321893397 1.201108661e-14 0 2.756746654e-15
343 4 -31.90723019 -31.59595 0.07782004868 6.177491325e-16 0 1.377659561e-16
344 4 -45.06031163 -45.100466 0.01003859173 1.940993631e-15 0 4.85281191e-16
345 4 -46.03956301 -46.052258 0.003173747018 8.500640653e-16 0 2.15105711e-16
346 4 -30.24297915 -30.001189 0.06044753861 5.520708064e-16 0 1.488248182e-16
347 4 -22.95809298 -22.8504 0.02692324581 9.73562068e-16 0 2.416325242e-16
348 4 -9.129907371 -9.164691 0.008695907282 1.849442755e-14 0 4.342428471e-15
349 4 -24.21763099 -24.150343 0.0168219966 5.015361281e-16 0 1.142026288e-16
350 4 -46.44761394 -46.426795 0.005204734586 9.86592618e-16 0 2.474872159e-16
351 4 -28.62072013 -28.451145 0.04239378371 6.055618828e-15 0 1.747227941e-15
352 4 40.31504594 40.341566 0.006630014132 5.440501363e-14 0 1.246578163e-14
353 4 19.5119097 19.617912 0.02650057603 2.813519851e-14 0 6.891206413e-15
354 4 -27.06318186 -26.954384 0.02719946611 1.476961946e-16 0 3.252606517e-17
355 4 -46.36820911 -46.323696 0.01112827654 3.733640788e-15 0 9.517849472e-16
356 4 -45.87283527 -45.828947 0.01097206759 1.868341477e-15 0 4.319461455e-16
357 4 -38.47140009 -38.16029 0.07777752238 2.095032516e-15 0 4.581115579e-16
358 4 -33.06773158 -32.919741 0.03699764463 5.395787589e-15 0 1.225293015e-15
359 4 -41.34515588 -41.272675 0.01812021982 6.360031364e-15 0 1.717708278e-15
360 4 -39.95831076 -39.753322 0.05124718962 3.27319922e-15 0 8.271183799e-16
361 4 -37.6620403 -37.547435 0.02865132425 4.356903402e-15 0 1.070541225e-15
362 4 -36.8970995 -36.52595 0.09278737396 7.486954785e-16 0 1.718821844e-16
363 4 -45.03336765 -45.016087 0.004320162589 1.632167385e-15 0 3.625572065e-16
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

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 0.011318 0.011365 0.113224 0.141496
Displaced_BCC.xyz 9 486 0.012168 0.013991 0.240351 0.311835
Displaced_FCC.xyz 9 432 0.001467 0.001613 0.082874 0.104039
Elastic_BCC.xyz 100 200 0.004433 0.004765 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002924 0.000147 0.000208
GSF_110.xyz 22 528 0.005795 0.006855 0.047304 0.097750
GSF_112.xyz 22 660 0.010595 0.011570 0.123316 0.191077
Liquid.xyz 3 300 0.013227 0.015409 0.567180 0.757189
Surface.xyz 7 236 0.025393 0.037552 0.096037 0.295185
Volume_A15.xyz 30 240 0.039261 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067606 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030077 0.041763 0.000000 0.000000
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
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012916 0.025804 0.122413 0.259832
All files 363 4224 0.012901 0.025804 0.122412 0.259831
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

26
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1
View File

@ -94,20 +94,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
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
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
All files 363 4224 0.012901 0.025804 0.122412 0.259831
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

26
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4
View File

@ -94,20 +94,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
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
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
All files 363 4224 0.012901 0.025804 0.122412 0.259831
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

38
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 2.21891 on 1 procs for 100 steps with 128 atoms
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.53037 on 1 procs for 100 steps with 128 atoms
Performance: 1.947 ns/day, 12.327 hours/ns, 45.067 timesteps/s, 5.769 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2.823 ns/day, 8.502 hours/ns, 65.344 timesteps/s, 8.364 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 99.95
Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 99.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00038894 | 0.00038894 | 0.00038894 | 0.0 | 0.02
Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.01
Modify | 0.00016188 | 0.00016188 | 0.00016188 | 0.0 | 0.01
Other | | 0.0002651 | | | 0.01
Comm | 0.0006036 | 0.0006036 | 0.0006036 | 0.0 | 0.04
Output | 0.0002713 | 0.0002713 | 0.0002713 | 0.0 | 0.02
Modify | 0.00041781 | 0.00041781 | 0.00041781 | 0.0 | 0.03
Other | | 0.0004803 | | | 0.03
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

54
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -97,42 +97,42 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 0.593779 on 4 procs for 100 steps with 128 atoms
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.53037 on 1 procs for 100 steps with 128 atoms
Performance: 7.275 ns/day, 3.299 hours/ns, 168.413 timesteps/s, 21.557 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.823 ns/day, 8.502 hours/ns, 65.344 timesteps/s, 8.364 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.57816 | 0.58286 | 0.58797 | 0.5 | 98.16
Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 99.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0049949 | 0.010104 | 0.01481 | 3.5 | 1.70
Output | 0.00018367 | 0.00020879 | 0.00024911 | 0.0 | 0.04
Modify | 9.0609e-05 | 0.00010382 | 0.00012125 | 0.0 | 0.02
Other | | 0.0005076 | | | 0.09
Comm | 0.0006036 | 0.0006036 | 0.0006036 | 0.0 | 0.04
Output | 0.0002713 | 0.0002713 | 0.0002713 | 0.0 | 0.02
Modify | 0.00041781 | 0.00041781 | 0.00041781 | 0.0 | 0.03
Other | | 0.0004803 | | | 0.03
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 7424 ave 7424 max 7424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7424
Ave neighs/atom = 58

2
potentials/Ta_param.pod
View File

@ -35,4 +35,4 @@ quadratic_pod_potential 0
basename_for_output_files Ta
# number of digits after the decimal point
precision_for_pod_coefficients 6
precision_for_pod_coefficients 5