388 lines
43 KiB
Plaintext
388 lines
43 KiB
Plaintext
# Displaced_A15.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471
|
|
2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622
|
|
3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016
|
|
4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527
|
|
5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218
|
|
6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664
|
|
7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847
|
|
8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977
|
|
9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806
|
|
# Displaced_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
10 54 -630.8081936 -631.019667 0.003916173668 15.97497492 16.625876 0.1021118884
|
|
11 54 -631.4580137 -631.719595 0.004844098796 15.24068909 15.58666626 0.1043856899
|
|
12 54 -631.1667565 -631.386255 0.004064786135 15.46091763 15.92378883 0.1062824237
|
|
13 54 -632.3004944 -632.575826 0.005098733889 14.42619736 14.55977162 0.09839143245
|
|
14 54 -630.0894752 -630.450212 0.006680311898 16.78432817 16.96340726 0.108510231
|
|
15 54 -631.3402507 -631.669379 0.006094968579 15.82894198 16.05757315 0.1000888506
|
|
16 54 -632.0447348 -632.431277 0.007158188469 14.73098392 14.69810718 0.09621570623
|
|
17 54 -630.7186534 -630.960068 0.004470640569 15.62236513 15.99073148 0.1063789504
|
|
18 54 -623.3884972 -623.378198 0.0001907256206 23.97393076 24.67640432 0.1519105242
|
|
# Displaced_FCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
19 48 -556.0112402 -555.899463 0.002328692595 5.300795182 6.084617063 0.07215984282
|
|
20 48 -555.9884375 -555.922478 0.001374155755 5.509767105 6.297071211 0.08438733778
|
|
21 48 -555.8765557 -555.800269 0.001589305952 5.420812181 6.021098636 0.07404420713
|
|
22 48 -556.2511473 -556.196151 0.00114575707 4.54185517 5.127955094 0.06609457327
|
|
23 48 -555.6590667 -555.488929 0.003544534966 6.087062872 7.050223459 0.09107544933
|
|
24 48 -556.1020654 -556.027926 0.001544570012 5.048523316 5.611881174 0.06751585758
|
|
25 48 -556.0607473 -555.968399 0.001923922354 5.20975666 5.979217189 0.08024051191
|
|
26 48 -556.0598013 -556.047132 0.0002639447837 4.995519809 5.544452585 0.07745365182
|
|
27 48 -555.8256423 -555.747848 0.001620713741 5.762702449 6.47892568 0.08480579641
|
|
# Elastic_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
28 2 -23.69025375 -23.689367 0.0004433760298 0.0006229109944 0.0006222748589 9.850145246e-07
|
|
29 2 -23.690768 -23.689888 0.000440000226 0.000618183093 0.0006166052222 1.005028422e-06
|
|
30 2 -23.69082186 -23.689996 0.0004129297806 0.0008798074771 0.0008810425642 1.74843114e-06
|
|
31 2 -23.69166748 -23.690957 0.0003552393384 1.000599337e-06 0 4.011213572e-07
|
|
32 2 -23.69137648 -23.690521 0.0004277400529 0.0005992883433 0.0005982273815 7.219128625e-07
|
|
33 2 -23.69120607 -23.69038 0.0004130356748 0.0005947953498 0.0005925723585 9.949545518e-07
|
|
34 2 -23.6900782 -23.689202 0.0004381010976 0.000626333442 0.0006279363025 1.11150918e-06
|
|
35 2 -23.69121642 -23.690482 0.0003672088756 0.0008635087452 0.0008640138888 1.400552377e-06
|
|
36 2 -23.69074792 -23.689902 0.0004229607524 0.0006176587851 0.0006152154094 9.894653378e-07
|
|
37 2 -23.6914111 -23.690563 0.0004240511901 0.00060523674 0.0006038725031 4.148446495e-07
|
|
38 2 -23.69095105 -23.690207 0.0003720260028 0.001071999141 0.00107369735 7.195432847e-07
|
|
39 2 -23.69007856 -23.689285 0.0003967815187 0.0008875288751 0.000890013483 1.187800698e-06
|
|
40 2 -23.69061639 -23.689768 0.0004241948328 0.001078744596 0.001080249045 1.098539288e-06
|
|
41 2 -23.69064479 -23.68968 0.0004823961198 0.0008702112502 0.0008680034562 8.482029159e-07
|
|
42 2 -23.6910243 -23.690074 0.0004751500988 0.00136892629 0.001373818765 2.351923075e-06
|
|
43 2 -23.68910107 -23.688108 0.0004965356565 0.0006334703054 0.0006336134468 5.99047899e-07
|
|
44 2 -23.69003986 -23.689241 0.0003994297476 0.0008886652258 0.0008880101351 1.319383612e-06
|
|
45 2 -23.69042994 -23.68952 0.0004549687915 0.0008868886746 0.0008860011287 4.687853177e-07
|
|
46 2 -23.68738487 -23.686278 0.0005534349406 0.0006426679338 0.0006406777661 9.71847259e-07
|
|
47 2 -23.69095089 -23.690097 0.000426944902 0.0008409063968 0.0008410160522 1.331156612e-06
|
|
48 2 -23.6915816 -23.690811 0.0003853023262 0.0008464479016 0.0008500070588 1.611941107e-06
|
|
49 2 -23.69114597 -23.690266 0.0004399833623 0.001039354426 0.001044322747 3.354790597e-06
|
|
50 2 -23.69142231 -23.690597 0.0004126527557 0.001045528808 0.001050833003 2.164976718e-06
|
|
51 2 -23.69157045 -23.690673 0.0004487231875 0.000604541849 0.0006038907186 7.137781043e-07
|
|
52 2 -23.69135377 -23.690551 0.0004013839772 0.0008554940241 0.0008590064028 1.199877126e-06
|
|
53 2 -23.6914855 -23.690693 0.0003962483174 0.0008561039044 0.0008590110593 1.062367199e-06
|
|
54 2 -23.69110782 -23.69021 0.0004489099543 0.0008699574153 0.0008730051546 1.100986285e-06
|
|
55 2 -23.68987142 -23.688943 0.0004642118095 0.0008789739049 0.0008800306813 8.920178193e-07
|
|
56 2 -23.69108099 -23.690136 0.0004724929669 0.000597100569 0.000593996633 9.80915639e-07
|
|
57 2 -23.6884849 -23.687444 0.0005204507995 0.0009046496679 0.000903059245 1.159810957e-06
|
|
58 2 -23.69061659 -23.689801 0.0004077972116 0.0008734820883 0.0008740011442 2.826546206e-07
|
|
59 2 -23.69129673 -23.690408 0.0004443660476 8.294236971e-07 0 3.094976021e-07
|
|
60 2 -23.69128183 -23.690362 0.0004599146498 0.0006083805154 0.0006067503605 7.610258412e-07
|
|
61 2 -23.68992957 -23.688881 0.0005242861565 0.0008210298141 0.0008250054545 1.716902102e-06
|
|
62 2 -23.6913441 -23.690515 0.0004145511761 0.001475621115 0.001475779794 2.846782756e-06
|
|
63 2 -23.69141171 -23.690551 0.0004303554398 0.0005957864934 0.0005996599036 1.205169041e-06
|
|
64 2 -23.69029628 -23.689487 0.0004046409478 0.0006212224483 0.0006194384554 9.873569794e-07
|
|
65 2 -23.69072139 -23.68986 0.0004306953753 0.0008858826742 0.0008860124153 5.860307089e-07
|
|
66 2 -23.69018379 -23.689288 0.0004478958682 0.001400962673 0.001396479144 1.244220213e-06
|
|
67 2 -23.69129611 -23.690457 0.0004195533333 0.0005914018694 0.0005939831647 1.147206273e-06
|
|
68 2 -23.6908455 -23.689792 0.0005267514192 0.0008274901181 0.0008340587509 2.92351135e-06
|
|
69 2 -23.69101454 -23.690006 0.000504270969 0.0005874525941 0.0005897694465 1.183929198e-06
|
|
70 2 -23.69137638 -23.690571 0.0004026908865 0.000593505398 0.0005939781141 8.885138938e-07
|
|
71 2 -23.69114123 -23.690213 0.0004641149057 0.001085936923 0.001084315452 6.622719884e-07
|
|
72 2 -23.69146017 -23.690617 0.0004215861743 0.0005980164348 0.0006024682564 1.268431385e-06
|
|
73 2 -23.69063494 -23.689761 0.000436969988 0.0008787869884 0.0008790688255 2.274049903e-06
|
|
74 2 -23.69116059 -23.69027 0.0004452945331 6.913231892e-07 0 2.06028124e-07
|
|
75 2 -23.69134793 -23.690599 0.0003744660856 0.0006108389518 0.0006137752031 6.965603905e-07
|
|
76 2 -23.69149586 -23.69061 0.0004429280005 9.198411365e-07 0 3.754400665e-07
|
|
77 2 -23.69139951 -23.690603 0.000398256099 0.0008543318552 0.0008590331775 1.578689348e-06
|
|
78 2 -23.68884519 -23.687908 0.0004685950581 0.0009053954566 0.0009010105438 1.65775018e-06
|
|
79 2 -23.6914255 -23.690688 0.0003687521098 0.0008461958108 0.0008470064935 1.24650271e-06
|
|
80 2 -23.69088798 -23.689988 0.0004499890418 0.0006191456007 0.0006194465272 7.975009516e-07
|
|
81 2 -23.69054504 -23.689613 0.000466018941 0.0008740606753 0.0008740732235 7.595178952e-07
|
|
82 2 -23.69150291 -23.690678 0.0004124549265 0.000610815433 0.0006123757017 8.072128622e-07
|
|
83 2 -23.69107508 -23.69017 0.0004525408662 0.0008712162343 0.0008750051428 1.392028307e-06
|
|
84 2 -23.68888775 -23.687892 0.0004978736601 0.001115255007 0.001112070142 1.300142654e-06
|
|
85 2 -23.69100617 -23.690132 0.0004370859053 0.0008623538074 0.000868018433 1.989858339e-06
|
|
86 2 -23.6915696 -23.690843 0.0003633021835 0.0006034842936 0.0006081134763 1.367591325e-06
|
|
87 2 -23.6914135 -23.690598 0.0004077489269 0.001205622222 0.001217674833 4.139631643e-06
|
|
88 2 -23.69152569 -23.690656 0.0004348445802 0.00059822098 0.0006024765556 1.339932217e-06
|
|
89 2 -23.69122964 -23.690254 0.0004878211992 0.001039614315 0.001043496047 2.818924297e-06
|
|
90 2 -23.69160573 -23.690694 0.0004558637161 0.0006005236901 0.0006010740387 4.468420123e-07
|
|
91 2 -23.69097667 -23.690097 0.0004398330703 0.0008742194238 0.0008730234819 9.401050256e-07
|
|
92 2 -23.68931979 -23.688402 0.0004588927364 0.0006323490707 0.000632180354 2.788475676e-07
|
|
93 2 -23.68957637 -23.688669 0.0004536826549 0.00109306805 0.001092474256 1.597364093e-06
|
|
94 2 -23.69136079 -23.690538 0.0004113947461 0.0008559690445 0.0008610145179 1.717539372e-06
|
|
95 2 -23.69064046 -23.689722 0.0004592303219 0.0006203234131 0.0006251287867 1.466461168e-06
|
|
96 2 -23.69148676 -23.690581 0.0004528821164 7.127209296e-07 0 2.255862749e-07
|
|
97 2 -23.68967251 -23.688755 0.0004587573049 0.0006269090495 0.0006251143895 8.455647387e-07
|
|
98 2 -23.69038245 -23.689312 0.0005352239912 0.000826073741 0.0008290597083 1.434612139e-06
|
|
99 2 -23.6885155 -23.687388 0.0005637521677 0.001127067737 0.001120237475 2.789972117e-06
|
|
100 2 -23.69147138 -23.690664 0.0004036885172 0.0006101342417 0.0006109402589 2.333615197e-07
|
|
101 2 -23.69059185 -23.68941 0.0005909249423 0.0005851627123 0.0005883553348 1.578374866e-06
|
|
102 2 -23.69082355 -23.690035 0.0003942736357 0.0008795917739 0.0008810062429 8.322936553e-07
|
|
103 2 -23.69101815 -23.690015 0.0005015752118 0.0008420115266 0.0008450195264 1.339974338e-06
|
|
104 2 -23.6915919 -23.690752 0.0004199489474 0.0005974769534 0.0005996415596 9.70832204e-07
|
|
105 2 -23.69060481 -23.689825 0.0003899071047 0.0008774615458 0.0008800215906 1.681763497e-06
|
|
106 2 -23.69149833 -23.690562 0.0004681669348 0.0008527073264 0.0008560011682 1.112325585e-06
|
|
107 2 -23.69145561 -23.690622 0.0004168042562 0.0008363622912 0.0008390017878 8.931080404e-07
|
|
108 2 -23.68965306 -23.688764 0.0004445309599 0.0008936261428 0.0008910185183 1.309260409e-06
|
|
109 2 -23.69077552 -23.690011 0.0003822599475 0.000620379228 0.0006194287691 3.13320397e-07
|
|
110 2 -23.68867102 -23.687696 0.000487511551 0.00108606805 0.001087589996 1.326985668e-06
|
|
111 2 -23.69172933 -23.691019 0.0003551640965 0.000852012982 0.0008540035129 9.847228238e-07
|
|
112 2 -23.68991099 -23.689025 0.0004429972401 6.462272267e-07 0 2.557212251e-07
|
|
113 2 -23.69080506 -23.689952 0.0004265320817 7.01277621e-07 0 2.758977153e-07
|
|
114 2 -23.69152793 -23.69061 0.0004589649051 0.0008542964546 0.0008580011655 1.338538453e-06
|
|
115 2 -23.69153556 -23.690595 0.0004702784057 0.0008679746125 0.0008680069124 6.687400365e-07
|
|
116 2 -23.69117399 -23.690231 0.0004714925881 0.0005924022792 0.0005925892338 1.259966552e-07
|
|
117 2 -23.69139497 -23.690469 0.0004629847699 0.0008486905112 0.0008500294113 6.345373178e-07
|
|
118 2 -23.69122801 -23.690482 0.0003730074478 0.0008734799561 0.0008740102974 2.172848871e-07
|
|
119 2 -23.69055118 -23.689613 0.0004690900383 0.0008237357642 0.0008320192305 2.927979209e-06
|
|
120 2 -23.68847553 -23.687426 0.0005247674818 0.00109373942 0.00109577735 8.309003636e-07
|
|
121 2 -23.69041353 -23.689562 0.0004257635066 0.0006210722843 0.0006265237426 1.574787587e-06
|
|
122 2 -23.69137916 -23.6904 0.0004895816263 3.712921572e-07 0 1.509058152e-07
|
|
123 2 -23.69152028 -23.690561 0.0004796420104 0.0005964910689 0.0005982273815 1.201534101e-06
|
|
124 2 -23.69012376 -23.689107 0.0005083815771 0.0008124995056 0.0008180073349 1.978492784e-06
|
|
125 2 -23.69112303 -23.690145 0.0004890142327 0.0008742243294 0.0008740766557 1.981009549e-06
|
|
126 2 -23.6913827 -23.690482 0.0004503495661 0.0005944562314 0.0005939983165 2.226897955e-07
|
|
127 2 -23.69071568 -23.689864 0.0004258395345 0.0008855409145 0.0008860124153 7.974979118e-07
|
|
# Elastic_FCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
128 4 -46.43709855 -46.437936 0.0002093612883 0.0008950060736 0.001265949446 0.000146452977
|
|
129 4 -46.4407039 -46.438504 0.0005499748573 0.000997595139 0.001492549497 0.0001384061782
|
|
130 4 -46.43497365 -46.436378 0.0003510862834 0.0005521282519 0.000810592376 9.989142068e-05
|
|
131 4 -46.44077415 -46.441551 0.0001942119059 0.001132198228 0.001283675193 6.296962032e-05
|
|
132 4 -46.41517164 -46.416957 0.0004463405792 0.0009179900208 0.001186145859 8.226328068e-05
|
|
133 4 -46.43849879 -46.440495 0.0004990525813 0.001000780392 0.001212440514 6.935589607e-05
|
|
134 4 -46.43777706 -46.437972 4.873549652e-05 0.001389269894 0.002358226452 0.0002414826841
|
|
135 4 -46.44772061 -46.44586 0.0004651531137 0.001363793596 0.002033949852 0.0001874007898
|
|
136 4 -46.43566097 -46.435744 2.075817254e-05 0.000953167535 0.001690849491 0.0002499304679
|
|
137 4 -46.4397151 -46.438209 0.00037652527 0.0008871613375 0.001160049999 6.827988406e-05
|
|
138 4 -46.42609455 -46.42629 4.886318637e-05 0.0005556350354 0.0005297018029 1.216514421e-05
|
|
139 4 -46.44149051 -46.443301 0.000452621879 0.001132511065 0.001818421568 0.0001734412183
|
|
140 4 -46.43896893 -46.439002 8.267057767e-06 0.00117987933 0.001416973535 6.937475084e-05
|
|
141 4 -46.43123556 -46.432438 0.0003006109725 0.001147766863 0.001010469198 6.008541597e-05
|
|
142 4 -46.41017485 -46.412654 0.0006197881873 0.001371501038 0.001801959766 0.0001610014005
|
|
143 4 -46.44246774 -46.443231 0.0001908139315 0.0008879090598 0.001691590967 0.0001867981606
|
|
144 4 -46.43057135 -46.431513 0.0002354125917 0.001455115673 0.001680544852 7.970584941e-05
|
|
145 4 -46.43314849 -46.435608 0.0006148762889 0.000895665118 0.0009593039143 1.661567686e-05
|
|
146 4 -46.43895751 -46.437689 0.0003171274211 0.001001645194 0.001217708504 8.864742137e-05
|
|
147 4 -46.42711221 -46.428447 0.0003336986888 0.001053852558 0.002060081552 0.0002791878112
|
|
148 4 -46.43182739 -46.432255 0.0001069024683 0.0007125257042 0.0006274201144 7.371629444e-05
|
|
149 4 -46.44177162 -46.442315 0.0001358457811 0.001140464208 0.002424436842 0.0003371036569
|
|
150 4 -46.43717254 -46.436613 0.0001398846117 0.0005515470177 0.0005321240457 4.259807028e-05
|
|
151 4 -46.43004027 -46.430825 0.0001961820031 0.001008903044 0.001399987143 0.0001075255526
|
|
152 4 -46.43208405 -46.43312 0.0002589878074 0.0005518527942 0.0007272771136 5.274203403e-05
|
|
153 4 -46.43371444 -46.434347 0.0001581399218 0.0008969170063 0.001284451634 0.0001164513128
|
|
154 4 -46.42879982 -46.430573 0.0004432945175 0.0009069765603 0.001315746176 0.0001014266169
|
|
155 4 -46.447298 -46.445665 0.0004082491075 0.001210138531 0.00180789159 0.0001638463617
|
|
156 4 -46.43544342 -46.435898 0.0001136443164 0.0008978232764 0.001869300939 0.0002335504189
|
|
157 4 -46.44021163 -46.442107 0.0004738420888 0.0007064273171 0.0006020930161 3.471659428e-05
|
|
158 4 -46.43498956 -46.434432 0.0001393900254 0.0009533481634 0.001092982159 7.242855195e-05
|
|
159 4 -46.43803609 -46.436308 0.0004320214507 0.001263659401 0.001839150891 0.0001727461182
|
|
160 4 -46.42268734 -46.423938 0.0003126639814 0.001014412723 0.001463463016 0.0001717552705
|
|
161 4 -46.42662921 -46.428115 0.0003714479779 0.0007136207343 0.0008584497656 6.405723356e-05
|
|
162 4 -46.42531434 -46.4269 0.0003964157023 0.001206355291 0.001845719914 0.0002046485935
|
|
163 4 -46.42224822 -46.421142 0.0002765553485 0.001156356337 0.001309150106 4.994080216e-05
|
|
164 4 -46.4302643 -46.432233 0.0004921740977 0.0007882965793 0.0007253109678 2.466489667e-05
|
|
165 4 -46.43017474 -46.429408 0.0001916838665 0.0008990219519 0.001068327665 6.20865224e-05
|
|
166 4 -46.44541887 -46.445145 6.846696931e-05 0.001028604655 0.001776038288 0.0001975508878
|
|
167 4 -46.43410132 -46.435868 0.0004416694333 0.00126629656 0.002376074704 0.000327900749
|
|
168 4 -46.43919494 -46.439663 0.000117015505 0.0005441673063 0.001119403413 0.0001039537782
|
|
169 4 -46.42584101 -46.428287 0.0006114965752 0.001286554786 0.001277000392 3.606394767e-05
|
|
170 4 -46.42254993 -46.424584 0.0005085169742 0.0007166928162 0.0008032957114 3.058247108e-05
|
|
171 4 -46.41053526 -46.413045 0.0006274343113 0.001077488513 0.001248322074 4.395077903e-05
|
|
172 4 -46.43440112 -46.436994 0.0006482188049 0.0009567631791 0.001331939188 0.0001491134555
|
|
173 4 -46.44377744 -46.443604 4.335960636e-05 0.0009956177543 0.001177046303 8.761451233e-05
|
|
174 4 -46.44028269 -46.439718 0.0001411721588 9.067047531e-07 0 2.475505668e-07
|
|
175 4 -46.43723548 -46.435527 0.0004271210489 0.001133620592 0.0009338393866 8.014318869e-05
|
|
176 4 -46.43396161 -46.434787 0.0002063463028 0.001150111497 0.00117329195 4.934566521e-05
|
|
177 4 -46.43612253 -46.434929 0.0002983827305 0.001267527163 0.001349491756 5.093505267e-05
|
|
178 4 -46.42638491 -46.426499 2.852212041e-05 0.001164859731 0.001248937949 4.347948673e-05
|
|
179 4 -46.43717201 -46.437025 3.675291261e-05 0.0007725497049 0.000938418883 6.831038145e-05
|
|
180 4 -46.4281895 -46.428937 0.0001868753733 0.001151244017 0.001286352984 4.994280583e-05
|
|
181 4 -46.44116364 -46.442516 0.0003380888012 0.0007032389703 0.00094855469 0.000108860383
|
|
182 4 -46.42978258 -46.428736 0.000261644323 0.001009630039 0.001424321593 0.0001089615374
|
|
183 4 -46.43305551 -46.433359 7.587324757e-05 0.001156683005 0.001276381604 4.128762871e-05
|
|
184 4 -46.44006475 -46.438799 0.0003164387002 0.0007752996484 0.0008186940821 3.548756759e-05
|
|
185 4 -46.44169053 -46.441993 7.561811334e-05 0.0008970971352 0.001887735151 0.000222339744
|
|
186 4 -46.43727222 -46.439033 0.0004401950631 0.0007708721421 0.000821568013 4.107006528e-05
|
|
187 4 -46.43632517 -46.436967 0.0001604569693 0.001052390429 0.001482323514 0.0001388091175
|
|
188 4 -46.42718259 -46.427245 1.560321473e-05 0.001072419719 0.001293885621 7.709436807e-05
|
|
189 4 -46.43874841 -46.438046 0.0001756028841 0.001260671466 0.001627288542 0.0001002073731
|
|
190 4 -46.41877429 -46.420083 0.0003271766028 0.001421603027 0.002395244873 0.0003233098337
|
|
191 4 -46.44621445 -46.445247 0.0002418621169 0.0009904379233 0.001219330964 5.687300364e-05
|
|
192 4 -46.44511464 -46.446044 0.0002323405647 0.0008790841215 0.001305329077 0.0001107509546
|
|
193 4 -46.43564394 -46.434472 0.0002929855068 0.0008903788205 0.0008323340675 4.743676385e-05
|
|
194 4 -46.44317175 -46.44458 0.0003520614781 0.0007034017538 0.0009744208536 5.172011109e-05
|
|
195 4 -46.44087095 -46.441776 0.0002262619087 0.001139223456 0.001339231869 8.765048343e-05
|
|
196 4 -46.43719327 -46.436389 0.0002010663787 0.001277509155 0.001786741168 0.0001303767139
|
|
197 4 -46.44563996 -46.446416 0.0001940092562 0.000700739078 0.0006588778339 5.645492682e-05
|
|
198 4 -46.44980864 -46.449806 6.612381167e-07 0.001232827144 0.002135055034 0.000238485636
|
|
199 4 -46.42466674 -46.427189 0.000630565232 0.001011828268 0.001050788276 2.797047063e-05
|
|
200 4 -46.42588994 -46.427857 0.0004917661001 0.00101091552 0.001487666629 0.0001398462851
|
|
201 4 -46.44273693 -46.44004 0.0006742322248 0.0007050797939 0.000757202747 2.506453736e-05
|
|
202 4 -46.43659247 -46.437214 0.0001553826468 0.0008924047139 0.001505586265 0.0001475570783
|
|
203 4 -46.42189527 -46.422628 0.0001831832406 0.0009120248401 0.001601713458 0.000220735026
|
|
204 4 -46.44387014 -46.443535 8.378488419e-05 0.001253187877 0.001590304373 0.0001006146179
|
|
205 4 -46.4386991 -46.439922 0.0003057250066 0.001138308596 0.001530493385 0.0001018467448
|
|
206 4 -46.4373267 -46.437675 8.707593122e-05 0.001448336679 0.002440246094 0.0003149340449
|
|
207 4 -46.44459348 -46.445558 0.0002411298298 0.0008716896548 0.00113392416 7.56133778e-05
|
|
208 4 -46.43888137 -46.439106 5.615857123e-05 0.001259801506 0.001830731002 0.0001709221809
|
|
209 4 -46.44452218 -46.443073 0.0003622950507 0.0005355234286 0.0005766870902 1.79131694e-05
|
|
210 4 -46.44072829 -46.4397 0.0002570731957 0.0008912596243 0.001204174406 7.190944969e-05
|
|
211 4 -46.43632905 -46.436374 1.123662554e-05 0.001004541694 0.001461656594 0.0001640759015
|
|
212 4 -46.42622449 -46.426557 8.312803221e-05 0.0009090508284 0.001359624213 9.61864457e-05
|
|
213 4 -46.43334095 -46.434009 0.0001670113496 0.001064727188 0.001391131194 0.0001118380498
|
|
214 4 -46.43528491 -46.436262 0.0002442731151 0.001381671346 0.002503347159 0.0002862586044
|
|
215 4 -46.43302209 -46.434505 0.0003707284248 0.001050895839 0.001041637173 1.89496147e-05
|
|
216 4 -46.43866543 -46.438768 2.564310569e-05 0.001038218766 0.001098285027 4.514347826e-05
|
|
217 4 -46.43867092 -46.440254 0.0003957707004 0.0005510961941 0.0006069892915 4.783704875e-05
|
|
218 4 -46.42481604 -46.42286 0.0004890088296 0.0005673661233 0.0007365242698 6.506186378e-05
|
|
219 4 -46.41707211 -46.418078 0.0002514713405 0.001292943112 0.002028412187 0.0002017017778
|
|
220 4 -46.44058128 -46.440513 1.707010597e-05 0.0008917164568 0.001158189967 9.459267259e-05
|
|
221 4 -46.40786735 -46.409824 0.0004891615343 0.0009159953828 0.001759573812 0.0002027400844
|
|
222 4 -46.44176165 -46.440329 0.0003581620037 0.0007050786772 0.0009534044263 7.330941275e-05
|
|
223 4 -46.43764613 -46.43773 2.096713934e-05 0.0007747180798 0.000926180328 6.358620118e-05
|
|
224 4 -46.41646676 -46.416525 1.456051792e-05 0.0007183861299 0.0007573664899 3.367542767e-05
|
|
225 4 -46.44086814 -46.440293 0.0001437847792 0.0008909027165 0.0007725386722 2.803789995e-05
|
|
226 4 -46.44027214 -46.43839 0.0004705341364 0.000707862255 0.0005612022808 3.305825174e-05
|
|
227 4 -46.44117428 -46.438916 0.0005645709574 0.0008843760681 0.001650878554 0.0001728225821
|
|
# GSF_110.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
228 24 -278.9717069 -279.068761 0.00404392159 1.716820058 1.756353161 0.02195806777
|
|
229 24 -279.8354387 -279.784296 0.002130947259 0.8360146768 0.9057668891 0.02306494032
|
|
230 24 -279.920921 -279.901657 0.0008026665456 0.2958425102 0.001565946359 0.01411644012
|
|
231 24 -279.6113309 -279.584238 0.001128868858 1.136927341 1.035572248 0.02681094686
|
|
232 24 -279.8354404 -279.784283 0.002131557037 0.8360110766 0.9056396189 0.0230536352
|
|
233 24 -279.3024349 -279.302158 1.153693867e-05 1.736732164 1.771965137 0.0337612822
|
|
234 24 -279.5958842 -279.55564 0.001676842348 1.457718728 1.405626506 0.02601747541
|
|
235 24 -279.1575825 -279.246939 0.003723188855 0.7701800349 0.4813964151 0.04047321686
|
|
236 24 -279.3024374 -279.302157 1.168449864e-05 1.736735452 1.771953347 0.03376037562
|
|
237 24 -279.1575945 -279.246935 0.003722519724 0.7692674812 0.4809484798 0.04044518496
|
|
238 24 -279.9208868 -279.896025 0.001035908286 0.2963183655 0.01060549839 0.01410249268
|
|
239 24 -279.6115694 -279.584237 0.001138851225 1.137705592 1.035836121 0.02686761868
|
|
240 24 -279.0645289 -279.124427 0.002495753535 1.763755884 1.809545887 0.03536481445
|
|
241 24 -279.3562358 -279.379366 0.0009637580399 1.070359709 0.8982692706 0.03586364626
|
|
242 24 -279.3561336 -279.37937 0.0009681812755 1.070186817 0.898081355 0.03582333417
|
|
243 24 -279.0645273 -279.124427 0.002495821471 1.76375235 1.809523374 0.03536506787
|
|
244 24 -279.920921 -279.901657 0.0008026665457 0.2958425115 0.001570374478 0.01411414901
|
|
245 24 -279.835369 -279.79264 0.001780376458 0.7694167211 0.8392614852 0.02365582641
|
|
246 24 -279.9208868 -279.896025 0.001035908286 0.2963183642 0.01060243293 0.01410272845
|
|
247 24 -279.0819585 -279.206496 0.005189062307 0.5487881184 0.005326518563 0.03225762846
|
|
248 24 -279.5958869 -279.55564 0.001676953548 1.457718908 1.4056319 0.0260184492
|
|
249 24 -279.8353874 -279.79264 0.00178114169 0.7694019544 0.8392625708 0.02365755724
|
|
# GSF_112.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
250 30 -345.1958147 -345.175835 0.0006659891847 1.417828523 1.057395322 0.04924265533
|
|
251 30 -346.4091655 -346.361714 0.00158171544 1.014644749 1.220284939 0.04659092137
|
|
252 30 -345.9623041 -345.795524 0.00555933642 1.67846042 2.112860875 0.06265038152
|
|
253 30 -345.1047773 -345.164602 0.001994155137 1.81758407 1.765832199 0.05258058282
|
|
254 30 -346.5687926 -346.593523 0.0008243469243 0.5266157132 0.01148867129 0.03755503081
|
|
255 30 -346.4165138 -346.396186 0.000677592277 1.101956155 0.9954683928 0.04399110273
|
|
256 30 -345.2521555 -345.319406 0.002241683384 2.024012114 1.772040852 0.05936121329
|
|
257 30 -345.5898529 -345.594794 0.0001647017128 2.048144748 1.516014157 0.06040124074
|
|
258 30 -346.0297766 -345.98566 0.001470553801 1.767327567 1.406252265 0.0524370388
|
|
259 30 -345.5053827 -345.383994 0.004046291647 1.336428827 0.963574308 0.05104898331
|
|
260 30 -346.5686343 -346.582564 0.0004643235194 0.5264211967 0.0126740587 0.03760970063
|
|
261 30 -345.4208874 -345.452139 0.001041721437 3.011664984 2.787719406 0.06345649604
|
|
262 30 -346.5687923 -346.593523 0.0008243564189 0.5266290267 0.01148834 0.03755658657
|
|
263 30 -345.4303119 -345.281949 0.004945431293 1.947208693 1.873142686 0.05337068276
|
|
264 30 -345.9593201 -345.928661 0.001021971125 2.36272379 2.100874472 0.0500210761
|
|
265 30 -345.0137679 -345.111657 0.003262969466 3.193781636 3.358068319 0.0653642582
|
|
266 30 -346.4078757 -346.367123 0.00135842305 1.085591177 1.335797131 0.04639233515
|
|
267 30 -346.5685865 -346.582565 0.000465950677 0.5264876602 0.01254743735 0.03760888491
|
|
268 30 -344.8663405 -344.91356 0.00157398253 2.930409434 3.441834403 0.06926997464
|
|
269 30 -345.9709087 -345.836703 0.00447352268 1.391835322 1.608769148 0.05570538969
|
|
270 30 -345.0229889 -344.984307 0.001289396737 2.372017585 2.542628782 0.05571754983
|
|
271 30 -346.4089446 -346.393931 0.0005004538568 1.297845709 1.211680725 0.04319349627
|
|
# Liquid.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
272 100 -1105.559726 -1105.601723 0.0004199685213 30.70196318 31.39853886 0.2273901981
|
|
273 100 -1099.629534 -1099.673012 0.0004347839505 31.9864667 32.03167218 0.2226202822
|
|
274 100 -1121.431681 -1121.31506 0.001166208152 21.23863487 20.81076453 0.2037539182
|
|
# Surface.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
275 24 -279.9208871 -279.911828 0.0003774638802 0.296319206 0.002753093533 0.01433131366
|
|
276 48 -554.2414777 -555.359452 0.02329113138 1.363109763 0.003020630398 0.05738251122
|
|
277 40 -459.5808396 -459.216162 0.009116939427 3.331498127 5.0461364 0.07877996732
|
|
278 40 -460.5932468 -461.144076 0.01377073069 0.885446861 0.005582740008 0.03813346389
|
|
279 24 -279.8214987 -279.635146 0.007764695863 0.9820115882 1.288799837 0.01857542284
|
|
280 30 -346.5687934 -346.592525 0.000791054458 0.5266151802 0.008446203407 0.03726635334
|
|
281 30 -346.0051972 -345.744506 0.008689705343 2.2667395 3.124961367 0.06591070418
|
|
# Volume_A15.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
282 8 -67.00264006 -66.990732 0.001488507429 1.215939804e-14 0 2.243358855e-15
|
|
283 8 -72.95775649 -72.957807 6.314313802e-06 8.336427488e-14 0 1.123457519e-14
|
|
284 8 -94.15079086 -94.145745 0.0006307320297 1.643238761e-14 0 2.292400473e-15
|
|
285 8 -94.55576973 -94.554682 0.0001359665592 8.781810015e-15 0 1.347934763e-15
|
|
286 8 -79.41651001 -79.438363 0.002731624081 2.791146139e-14 0 4.283068402e-15
|
|
287 8 -69.63190551 -69.627817 0.0005110639107 2.797159709e-15 0 4.945407509e-16
|
|
288 8 -82.61402421 -82.604907 0.001139651578 5.50518588e-15 0 8.533393899e-16
|
|
289 8 14.88715331 14.89048 0.0004158363277 2.277623074e-13 0 3.606918366e-14
|
|
290 8 -94.356027 -94.367599 0.001446500568 1.370656518e-14 0 1.897531383e-15
|
|
291 8 -89.24943611 -89.248227 0.0001511386032 1.664774127e-14 0 2.375992921e-15
|
|
292 8 -87.22359359 -87.211997 0.001449574005 7.983033839e-15 0 1.375635716e-15
|
|
293 8 -93.64917628 -93.66897 0.002474215442 2.161830962e-15 0 3.67529118e-16
|
|
294 8 -7.974970933 -7.989166 0.001774383436 5.099416125e-13 0 6.946546112e-14
|
|
295 8 -84.99735699 -84.982834 0.001815374179 2.170443421e-15 0 3.781697178e-16
|
|
296 8 -92.51696438 -92.536373 0.002426077641 3.718860295e-14 0 5.973231169e-15
|
|
297 8 -26.79883513 -26.77612 0.002839390901 2.233715834e-13 0 3.517493235e-14
|
|
298 8 -77.53738471 -77.544107 0.0008402860664 4.491324709e-15 0 6.054184931e-16
|
|
299 8 -80.11476756 -80.114217 6.882047834e-05 5.913998758e-15 0 9.669637776e-16
|
|
300 8 -42.12903277 -42.143041 0.00175102843 2.422750345e-13 0 3.585193613e-14
|
|
301 8 -91.02990945 -91.040671 0.001345193709 6.975614512e-15 0 1.271552308e-15
|
|
302 8 -84.50933128 -84.499231 0.001262535287 7.403156156e-14 0 1.406889651e-14
|
|
303 8 -61.79844785 -61.825173 0.00334064406 6.607450367e-15 0 1.159662644e-15
|
|
304 8 -91.13057634 -91.156873 0.003287081921 4.951266629e-15 0 8.926959288e-16
|
|
305 8 -54.64916673 -54.658744 0.001197159343 1.762087937e-13 0 2.65881147e-14
|
|
306 8 -72.27319254 -72.277255 0.000507807722 1.012753197e-15 0 1.548963504e-16
|
|
307 8 -74.91471828 -74.923334 0.001076965039 5.031158658e-15 0 8.218252467e-16
|
|
308 8 -64.81833234 -64.798066 0.002533292377 2.413198886e-14 0 3.886792508e-15
|
|
309 8 -93.03489737 -93.048342 0.001680578381 1.933770811e-14 0 2.823007783e-15
|
|
310 8 -64.39098016 -64.38702 0.0004950203573 5.491439235e-15 0 7.035387897e-16
|
|
311 8 -88.36401111 -88.352871 0.001392513469 2.448818319e-14 0 4.111150078e-15
|
|
# Volume_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
312 2 -16.76594324 -16.763625 0.001159120926 6.976263305e-16 0 2.428612866e-16
|
|
313 2 16.313727 16.314145 0.0002090019872 8.554299543e-13 0 3.258747439e-13
|
|
314 2 -21.21034404 -21.209071 0.0006365184639 6.640073969e-15 0 2.236638531e-15
|
|
315 2 -15.78459679 -15.780524 0.002036394156 5.203101774e-14 0 1.833927975e-14
|
|
316 2 -18.99841037 -19.002205 0.001897313323 1.54524867e-14 0 5.273488075e-15
|
|
317 2 -22.62451928 -22.620568 0.001975641435 2.616505909e-15 0 8.627358087e-16
|
|
318 2 4.098164524 4.096885 0.0006397621932 1.343238339e-13 0 4.308474873e-14
|
|
319 2 56.26275599 56.26276 2.005140033e-06 4.519068948e-12 0 1.619606237e-12
|
|
320 2 -22.58944013 -22.585113 0.002163564374 5.342497709e-16 0 1.665334537e-16
|
|
321 2 -21.79724015 -21.795501 0.0008695727187 1.356336346e-15 0 5.088522196e-16
|
|
322 2 33.11015633 33.110078 3.916319966e-05 9.447550921e-13 0 3.146094496e-13
|
|
323 2 -20.88315873 -20.885998 0.001419633105 7.79136136e-16 0 2.683038976e-16
|
|
324 2 -23.59568896 -23.601336 0.002823519876 1.786193989e-15 0 4.786425072e-16
|
|
325 2 -23.20858072 -23.207313 0.0006338593044 1.587616402e-15 0 5.168500994e-16
|
|
326 2 -19.89310508 -19.898089 0.002491959911 5.484204741e-15 0 2.212350673e-15
|
|
327 2 -23.40543383 -23.405474 2.008348612e-05 1.53358588e-15 0 5.31475905e-16
|
|
328 2 -4.78389031 -4.781324 0.001283154883 1.032154003e-13 0 2.824014171e-14
|
|
329 2 -18.86311291 -18.864936 0.0009115426575 7.879846534e-16 0 3.053113318e-16
|
|
330 2 -17.81642586 -17.813086 0.001669928234 3.605555037e-16 0 9.945747929e-17
|
|
331 2 -11.19369732 -11.197201 0.001751838472 4.930421981e-14 0 1.82568081e-14
|
|
332 2 -23.68308621 -23.696705 0.00680939721 1.854348399e-15 0 6.493648212e-16
|
|
# Volume_FCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
333 4 -19.07363593 -19.075994 0.0005895165228 4.539228243e-14 0 9.571047658e-15
|
|
334 4 -34.87911159 -34.873619 0.001373146366 4.198460887e-16 0 9.425330886e-17
|
|
335 4 -43.95312211 -43.950003 0.0007797776247 2.024630393e-15 0 4.763261544e-16
|
|
336 4 -40.99484531 -40.991909 0.0007340787492 7.390350347e-15 0 1.496325488e-15
|
|
337 4 -43.44688588 -43.453929 0.001760780713 4.008514517e-15 0 1.003087756e-15
|
|
338 4 -42.69057262 -42.686077 0.00112390473 2.201304978e-15 0 5.507566336e-16
|
|
339 4 -33.2256766 -33.224653 0.0002559009775 2.053725049e-16 0 5.088522196e-17
|
|
340 4 -26.86518979 -26.862709 0.0006201985978 3.140235603e-14 0 7.073764388e-15
|
|
341 4 -25.52095379 -25.519883 0.000267698747 6.385007894e-16 0 1.350193105e-16
|
|
342 4 3.462101351 3.463071 0.0002424122902 9.859120235e-14 0 2.313607928e-14
|
|
343 4 -31.59322682 -31.59595 0.0006807955537 2.683163594e-16 0 6.85215773e-17
|
|
344 4 -45.10086835 -45.100466 0.0001005869681 1.851345213e-15 0 4.233676619e-16
|
|
345 4 -46.05341345 -46.052258 0.0002888617397 5.706396539e-16 0 1.230208065e-16
|
|
346 4 -29.99832747 -30.001189 0.000715381888 4.217055326e-16 0 9.772275581e-17
|
|
347 4 -22.85257323 -22.8504 0.0005433065144 5.289057803e-16 0 1.249000903e-16
|
|
348 4 -9.165925355 -9.164691 0.0003085886251 6.994099953e-14 0 1.740903428e-14
|
|
349 4 -24.14844551 -24.150343 0.0004743734227 3.331030455e-16 0 7.459310947e-17
|
|
350 4 -46.43546878 -46.426795 0.002168446119 3.110946892e-15 0 8.45388574e-16
|
|
351 4 -28.4512672 -28.451145 3.054899355e-05 7.027034849e-15 0 2.024133176e-15
|
|
352 4 40.34134283 40.341566 5.579222461e-05 4.132267104e-13 0 1.032726433e-13
|
|
353 4 19.61887601 19.617912 0.0002410019119 1.957059783e-13 0 4.973561211e-14
|
|
354 4 -26.95747285 -26.954384 0.0007722115981 4.151755412e-16 0 1.006139616e-16
|
|
355 4 -46.33491981 -46.323696 0.002805952031 2.472781231e-15 0 6.375108774e-16
|
|
356 4 -45.83316789 -45.828947 0.001055221357 1.149213664e-14 0 3.283108739e-15
|
|
357 4 -38.16058672 -38.16029 7.417901943e-05 5.394515869e-16 0 1.214306433e-16
|
|
358 4 -32.91257361 -32.919741 0.001791847013 3.667266479e-14 0 9.583190722e-15
|
|
359 4 -41.2675262 -41.272675 0.001287200608 1.447869656e-14 0 4.164533482e-15
|
|
360 4 -39.74460491 -39.753322 0.002179272067 5.980937198e-16 0 1.292283933e-16
|
|
361 4 -37.55548161 -37.547435 0.002011651484 1.56813803e-14 0 3.793478841e-15
|
|
362 4 -36.53186907 -36.52595 0.00147976637 2.125160163e-16 0 4.741577501e-17
|
|
363 4 -45.01550152 -45.016087 0.0001463706371 1.97327102e-15 0 4.891920202e-16
|