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PO_1000811577441810606732462 | 10008115774418106067324622056210982997912498832310704746684805936858976785529735073503683231859803170930184857052851981948172608491177756053576442394188043 | 2025-04-16T15:43:19 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -70.888957 | [
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PO_1000899564242902257315986 | 1000899564242902257315986693027191141372054482870087001716044852440871745355593599349866366851782022298247717638580621570889281338907208398567180937512600 | 2025-04-16T15:43:17 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -44.769535 | [
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PO_1000897884854419673933759 | 10008978848544196739337593477684434352582612750251243384044685146474565678065807230002759238524653160777509004664153240553813530231251749509371496776610572 | 2025-04-16T15:14:06 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -25.781969 | [
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PO_1000819662093665377506166 | 10008196620936653775061660277617325866327789809075312220590259840423785247465205662149763832132202757862838150585172569771645940912093701314641745711810206 | 2025-04-16T15:43:44 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -45.086412 | [
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PO_1000809456558050833640332 | 10008094565580508336403323589679101793855303183849047827533430129551521306903871111010846631412169601960418424324211623634321764904206840566534010534679437 | 2025-04-16T15:14:03 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -60.468672 | [
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PO_1000849322622853170847490 | 10008493226228531708474902267158901482237967849587170136274239109979377565307064953678885222160134353668798415708224838114564850281681621995007194845928100 | 2025-04-16T15:43:52 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -11.787739 | [
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68
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1
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50,
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true
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3.7432823063737213,
0.6537355816728448
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[
0,
2.900107322014261,
3.673989531348225
],
[
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6.665164483626278,
3.407627898327155
],
[
2.08451786510... | [
true,
true,
true
] | Tb6Tm2Y | Tb6Tm2Y | A6B2C | [
"Tb",
"Tm",
"Y"
] | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
65,
65,
65,
65,
65,
65,
39,
69,
69
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005602780_2_35__id_4283079"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000870146204468762403512 | 10008701462044687624035121576715824899164547707599053561943945086517108854360038617858750620062361328942199455963401475006015778112627726441727453997495256 | 2025-04-16T21:14:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -25.508957 | [
[
0,
0.00010165,
-0.00189101
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[
0,
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0.00035255
],
[
0,
0.00012883,
0.00309164
],
[
0,
0.00024112,
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]
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0
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[
0,
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0.00003658615987713707
],
[
0,
0.00003658615987713707,
0.00020125593259436985
]
] | false | null | null | null | null | null | 0.003094 | 0.001787 | null | CO_9285375423115822532508421 | 9285375423115822532508421999940391178321926110868898318868337827184614257434759483495665087725271967650978530436739125296076760484058571423643103938216832 | 7506540686619773567030270750835391504372042258300064389739178735638269148718537195480313506061268560342933260429265827824936124947215532626071789015163349 | [
[
4.14732729,
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0
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[
0,
3.56323481,
0.00088276
],
[
0,
1.78682741,
4.89975559
]
] | [
[
0,
3.343235390665408,
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[
2.073663645,
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3.7782001394286566
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[
0,
5.126488934771341,
4.447154784558624
],
[
2.073663645,
1.5609898012868584,
1.669865274413546
]
] | [
true,
true,
true
] | FeMnSb2 | FeMnSb2 | A2BC | [
"Fe",
"Mn",
"Sb"
] | [
0.25,
0.25,
0.5
] | [
26,
25,
51,
51
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004159024_0_0__id_7682537",
"sAlex__agm004159024_2_0__id_7682538"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000837686802341492150681 | 10008376868023414921506813087049441709461360790076935148409545579267952041424370688356698835638063482671101014795301669274219968724510102072825201768457300 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -27.540841 | [
[
0,
0,
0.00150634
],
[
0,
0,
-0.00150634
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000026101298356930812,
0,
0
],
[
0,
0.000026101298356930812,
0
],
[
0,
0,
0.000008609156956186688
]
] | false | null | null | null | null | null | 0.001506 | 0.000753 | null | CO_1309706544034265588323672 | 13097065440342655883236729411349467503965355515725132715525730477591272745395218032481181481836863646323568752269944865461325272840918480591471914215391997 | 12856830837029966375876892333028008399705384260970701863101846954785244322855047939670584624097108751932423444470797986645535944648004834951554636819087259 | [
[
3.54584209,
0,
0
],
[
1.77292104,
3.07078933,
0
],
[
1.77292104,
1.02359644,
12.62387842
]
] | [
[
1.7729228137936437,
1.0235974644690438,
9.319197759869422
],
[
5.318761356206355,
3.0707883055309564,
3.304680660130579
],
[
3.545842085,
2.0471928850000003,
6.31193921
],
[
0,
0,
0
]
] | [
true,
true,
true
] | PmPr2Pu | PmPr2Pu | A2BC | [
"Pm",
"Pr",
"Pu"
] | [
0.25,
0.5,
0.25
] | [
59,
59,
61,
94
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001977700_0_0__id_6175445",
"alexandria_3d__file_alex_go_aae_011__id_agm001977700__trajectory_2__frame_4"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
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