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PO_1063736967062350540136604 | 10637369670623505401366040051004042555464531871797470088416820350956254269756814842928798377326858728579215454840263208532475335424458340610667623027705832 | 2025-04-16T15:44:21 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -79.402997 | [
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PO_4704725172899140166787611 | 4704725172899140166787611274913335778619437221179285644228064900622360773870748891208417986952871029203402406323268760589090837348247723907947452241769847 | 2025-04-16T17:29:28 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -752.634053 | [
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1... | [
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PO_4724240977537571120519923 | 4724240977537571120519923958463971173097660771821234350268729580637846455091261205097104858960721824011667900005305756617678077096454539930513723162077458 | 2025-04-16T15:44:21 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -17.949278 | [
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0.29578854,
0.0600931,
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],
[
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-1.002... | [
[
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0.00030059331032378245
],
[
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],
[
0.00030059331032378245,
0.0002243128068825611,
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] | true | null | null | null | null | null | 1.50597 | 0.813264 | null | CO_1010104661877750424159302 | 10101046618777504241593023907032538675415709018161068237947203753280944000120245014755927618852804415192081008348194419446362553056639425082976981184432251 | 7190006953555665882061255301905639728109197562539346593183078192329036892593693031081378777705915510490258795124434335317757971290822571185559290122083617 | [
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0
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[
0,
6.65959,
0
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[
0,
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23.3053
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] | [
[
9.93758,
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[
1.68793996,
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[
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[
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[
6.62811,
0.00255975,
0.00703517
],
[
8.34289999,
1.80508,
1.6818899
... | [
true,
true,
true
] | Ta84 | Ta | A | [
"Ta"
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1
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73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 84 | 1 | 3 | [
1,
1,
1
] | [
"unep_v1__testset_Fig-S6-Ta_heating__index_0",
"unep_v1__testset_Fig-S6-Ta_compressing__index_0",
"unep_v1__testset_Fig-S6-Ta_stretching__index_0"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_4763269914447966575171700 | 4763269914447966575171700379456023499750227160324374934558466998187605319287558211755800279375893441180638600943704599641471947799699346093244199414871398 | 2025-04-16T20:23:59 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -736.894841 | [
[
0.17375443,
0.74208036,
0.22104034
],
[
0.51073979,
1.14280821,
1.07148373
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[
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0.32527341
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[
0.79829457,
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0.05875023
],
[
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0.14106853,
0.91006347
],
[
0.41043397,
-0.67974854... | [
[
0.000791204215953361,
0.00421642776530966,
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],
[
0.00421642776530966,
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],
[
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-0.0004230897270022163,
0.005820926051871999
]
] | true | null | null | null | null | null | 3.696786 | 1.599013 | null | CO_5724663979978394094939072 | 5724663979978394094939072970391021268505563055634546291864387094401998751501021356737029200715944848248889166726110430592851530908667591960620748514326229 | 2767527752624378356259558585886191234985417801195762521310712675429175214035111450283578131188517865700277439918064853324185324175485960898206853886797256 | [
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[
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0
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[
0,
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] | [
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0.04805016
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[
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4.72962884,
4.21262981
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[
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1.52733151,
5.1605293
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[
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3.76590737,
2.94883243
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[
2.2429452,
0.37468996,
2.9373302
],
[
2.13131663,
3.70845756,
2.... | [
true,
true,
true
] | Ti48Zr48 | TiZr | AB | [
"Ti",
"Zr"
] | [
0.5,
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22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"unep_v1__testset_Fig-S9-TiZr_heating__index_24"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_1067813173809502965038217 | 10678131738095029650382175538184525686032202278641495329426873979028816680498096108330667600435908498881869019020524697065198911294834508440865758256741779 | 2025-04-16T17:08:25 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -303.195926 | [
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[
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0.84943308
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0.30300165,
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0.26006754,
0.09674923
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[
0.36589954,
0.1196305,
-0.05967262
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[
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0.315764... | [
[
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],
[
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-0.0007128826566371781,
-0.03750500840110351
]
] | true | null | null | null | null | null | 1.243156 | 0.507578 | null | CO_1226624975125067763530519 | 12266249751250677635305195151758297592717210405392265684616168928614611487948000490581830711579270230570943074175816606956043632835165514631341198876303132 | 472363608288841509169415761995989582869427254828825876590094261339441296758025539850449012670070485042448960728605989298728562709486966077810179712814949 | [
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0,
0
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[
0,
7.1924393,
0
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[
0,
0,
21.185054
]
] | [
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0.15232745,
0.13956036
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[
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0.11784704,
2.00610937
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[
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7.06518052,
4.31248001
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[
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7.09417806,
6.2911774
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[
0.10690815,
1.71673565,
10.6953673
],
[
2.00705058,
1.74423968,
... | [
true,
true,
true
] | Al40Cu40 | AlCu | AB | [
"Al",
"Cu"
] | [
0.5,
0.5
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13,
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13,
13,
13,
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13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 80 | 2 | 3 | [
1,
1,
1
] | [
"unep_v1__testset_Fig-S7-AlCu_stretching__index_3"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_1066719381974347851898167 | 1066719381974347851898167688152995509683142517258790849882425061447317238925208013967555627462808115788165735974073740319357966957269738436673723223336302 | 2025-04-16T18:32:29 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -621.476596 | [
[
-0.27521042,
-0.48198254,
0.35593515
],
[
-0.28339599,
-0.33043338,
-1.25033268
],
[
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[
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0.38550398,
-0.1697337
],
[
0.25166,
-0.34372713,
-0.48595172
],
[
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0.0607... | [
[
0.008754936029714753,
-0.00039341371638026317,
-0.000679094613855682
],
[
-0.00039341371638026317,
0.003403945772615932,
-0.0004957757683083755
],
[
-0.000679094613855682,
-0.0004957757683083755,
0.01364739775423256
]
] | true | null | null | null | null | null | 1.680815 | 0.6726 | null | CO_8319859875949149972577453 | 8319859875949149972577453300378633124589775864021643051522566291673836174214046675263302776188331725563555709316154527311391581135239899375102065647535127 | 3290327015757987973904690964882113904910227051307930945919107746125090961866687703407777635449387768023133483152677755576122444468965849890467841855938121 | [
[
15.5508333,
0,
0
],
[
0,
14.42034401,
0
],
[
0,
0,
9.27798
]
] | [
[
14.15598529,
1.35153939,
9.06716064
],
[
0.73552362,
2.73199589,
3.15628539
],
[
3.02795936,
14.29082567,
2.30580608
],
[
0.30442016,
14.13155052,
2.79455253
],
[
2.56291946,
13.38863401,
4.91391761
],
[
0.91490358,
1.02144791... | [
true,
true,
true
] | Au36Cu36Ni36Pd36 | AuCuNiPd | ABCD | [
"Au",
"Cu",
"Ni",
"Pd"
] | [
0.25,
0.25,
0.25,
0.25
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
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46,
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46,
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46,
46,
46,
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46,
46,
46,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 144 | 4 | 3 | [
1,
1,
1
] | [
"unep_v1__testset_Fig-S14-AuPdCuNi_compressing__index_20"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_1067163860942501727213376 | 10671638609425017272133764675546848338311234741360649358643943093359376571869961462670586557101549876684752874941343491892228927108161746344587577738636243 | 2025-04-16T18:44:30 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -349.205331 | [
[
-0.37515594,
0.03849713,
0.55814001
],
[
-0.68811069,
0.8121079,
-0.25980834
],
[
0.57226933,
-0.4048129,
0.17268625
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[
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0.00770797,
0.06061994
],
[
0.42895487,
0.89317679,
0.51407114
],
[
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0.7628847,
... | [
[
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0.0002587887908521799,
0.00017593095845850435
],
[
0.0002587887908521799,
-0.008657400784754625,
-0.0019943761939818614
],
[
0.00017593095845850435,
-0.0019943761939818614,
-0.003045242344198616
]
] | true | null | null | null | null | null | 1.969502 | 0.844754 | null | CO_8534976190580144695928578 | 8534976190580144695928578011014643516146988668191830677365473902652587008810440389324516479532133813957903663495836562679998069093110535115928588598648053 | 10452969612416650693345857799323477464688990152543819517081451026806038188080092514895647812100265350465730933723025116803746323554545033747008896555891140 | [
[
8.30584488,
0,
0
],
[
0,
8.20822927,
0
],
[
0,
0,
24.89788328
]
] | [
[
8.15684824,
7.84763027,
24.77132186
],
[
0.05805619,
1.58249309,
2.16139346
],
[
2.00806599,
8.07102002,
2.19893399
],
[
1.97636964,
1.84861225,
0.15717561
],
[
3.80238946,
7.96329111,
24.73137296
],
[
4.19663029,
1.63604612,
... | [
true,
true,
true
] | Al96 | Al | A | [
"Al"
] | [
1
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 96 | 1 | 3 | [
1,
1,
1
] | [
"unep_v1__testset_Fig-S4-Al_heating__index_7"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
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