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PO_1000057748291200912481025 | 1000057748291200912481025043906496486357024316729204382695090864808553367001116909619048797871668485207137958577139107641770466543601891597876410050883965 | 2025-04-16T19:06:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.069853 | [
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PO_1000049730743846279327626 | 10000497307438462793276266021266635456191136331270399532140525956008927520718092741227218053874447818627034270491319391519716864444050114047943362286860334 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.97488 | [
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PO_1000050476364265308715909 | 10000504763642653087159095418218570407955865819258878558165577844072049028590946861055152710447558235991260092213019236031178864436419003062364467860117534 | 2025-04-16T19:57:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.476963 | [
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PO_1000000705852903684300937 | 1000000705852903684300937467299784948091956428192425010706841501048625360548451946103254793786248652917030431208487865936915148383410301607620641357844228 | 2025-04-16T16:28:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.602734 | [
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PO_1000099321062219118115933 | 10000993210622191181159333390525327272905223397574547502726000353341718162208621447562244973053689699511543338243626970943990235793205845420457453512813017 | 2025-04-16T15:18:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.751258 | [
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1
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true
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0.25,
0.25
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12,
21
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1
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true
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48
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PO_1000097560606776653057944 | 10000975606067766530579442100475485057924710682020075124198286762047948140392372407336629567892076464351144081195555542793858347655355365931289650478935366 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.809132 | [
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PO_1000064616738940986823153 | 1000064616738940986823153033647453262714580985786330781586713459776654464092109959976398426802967310105527826273130597937876174954604430433522167471579060 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.494474 | [
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PO_1000020808525758352417990 | 10000208085257583524179900153060634888540095516281117193936471502351997677987763728543271089262850458283924962128626721771266705705336885850241664520041771 | 2025-04-16T15:18:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.234688 | [
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PO_1000053246334540743463359 | 10000532463345407434633591952822561505153867051129999545126322433822374672538128479242036009899127229146982360413730506648375227680118313385712586429669519 | 2025-04-16T16:02:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.353645 | [
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78,
82,
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82
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PO_1000071931874085762245601 | 10000719318740857622456012839158528323217279087964022131014444357188901895903323308675436608920866780267280340546621980911033456318472440611009861794060320 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.08633 | [
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true
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61,
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PO_1000089929395822334471730 | 10000899293958223344717300955616745505693989215913763779616909212755205448736504489084398348699398665952596856463983867832455620197646788722176283154575129 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.098911 | [
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PO_1000012669799893700644580 | 10000126697998937006445808375211283809486631567592365650030369547548316737651918532399170171960738382339998517653951839180491096502991575796018364431588643 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.014263 | [
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69,
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69
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PO_1000051508508285159267222 | 10000515085082851592672220913742600850319923349826788921449279062151434002048088903984531719266853418859182773494453683628432053194602383306203514744778740 | 2025-04-16T16:26:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -296.237416 | [
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PO_1000024337755484519773442 | 10000243377554845197734425529081311032668827798186907831662811655812547907739871359883738844549998184115670100405684673939840178464067126327414531636729175 | 2025-04-16T17:20:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -140.533411 | [
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true
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14
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PO_1000253998003680296366817 | 10002539980036802963668172048535481080485328149389342658058712751037198752826463705171731070760670083438831596003122013817522716640367391775721579969546657 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.780743 | [
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true
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1,
1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1
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1,
1,
1
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true,
true
] | Ga2O14Sn4Sr4Y2 | GaO7Sn2Sr2Y | A7B2C2DE | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 5 | 3 | [
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1,
1
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[
5... | [
true,
true,
true
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69,
69,
31,
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31,
31,
31,
31,
43
] | 10 | 4 | 3 | [
1,
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1
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48
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PO_1000274760287078671642238 | 10002747602870786716422385748274202206691898054225475317005205579196223089860668656473609050854505393799971145581708355802572220778256774300547947201270339 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.23034 | [
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PO_1000226759979460437533997 | 10002267599794604375339973690381814818966632332312449036699473123272451769258889037085651144042225284808383732072252152633381031356108176883702181835471932 | 2025-04-16T19:49:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.495057 | [
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81,
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] | 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_1000131572438796527865456 | 1000131572438796527865456407793888079290729974028805179600621988795278971670487536576754186580033843505930543271346797845523728154995057377192567795062876 | 2025-04-16T19:57:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.37778 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.46479491
],
[
0,
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0.46479491
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0.007021928034614847,
0,
0
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[
0,
0.007021928034614847,
0
],
[
0,
0,
0.0034780535102413098
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] | false | null | null | null | null | null | 0.464795 | 0.232397 | null | CO_1799847608338244601639604 | 1799847608338244601639604522600765255218719325996017053862980590211862406047384911380770506526688166915762084674696318406918096901240328419047625263104082 | 1867323726426929202589125560205649384565497003448649749169341611456493105626250217040244308515319305304595335585302340296443542287201258498208739108106260 | [
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3.58662511,
0,
0
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[
1.79331256,
3.10610846,
0
],
[
1.79331256,
1.03536949,
4.78471443
]
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[
0,
0,
0
],
[
3.5866251150000004,
2.0707389750000003,
2.392357215
],
[
5.379937672448711,
3.106108462448711,
3.514914856979919
],
[
1.793312557551289,
1.0353694875512889,
1.2697995730200808
]
] | [
true,
true,
true
] | EuO2Rh | EuO2Rh | A2BC | [
"Eu",
"O",
"Rh"
] | [
0.25,
0.5,
0.25
] | [
63,
45,
8,
8
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001929230_2_17__id_365577"
] | 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_1000143318378376103504547 | 10001433183783761035045477772108183031371567568322831272421992782030043494205952168529025101989584820572183792596571658385840241517248308250788239160211758 | 2025-04-16T16:02:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -107.529821 | [
[
-0.04925772,
0.07540134,
0.04721457
],
[
0,
0,
0
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[
0.04925772,
-0.07540134,
-0.04721457
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[
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0.04721457
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[
0,
0,
0
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[
0.04925772,
0.07540134,
-0.04721457
],
[
0,
0,
0
],
... | [
[
0.06464875223199862,
0,
0.0018980179560238405
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[
0,
0.06798260768254995,
0
],
[
0.0018980179560238405,
0,
0.0562992534274783
]
] | false | null | null | null | null | null | 1.405107 | 0.788672 | null | CO_1333112461985117705164236 | 13331124619851177051642369619661390800155912290232329049778964253543105449254343691328476865165032089741265071998642939282861967411417227030579557485255282 | 12421249554982027878092444867774493587121277547717278113438793418821643380109345279828147156902943608611676658978451689934811112263156145117942990250710099 | [
[
5.68871447,
0,
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[
0,
5.84127654,
0
],
[
-0.00190012,
0,
8.31542141
]
] | [
[
2.886911695321574,
5.558852045959074,
6.243180358474852
],
[
2.844357235,
2.92063827,
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],
[
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2.0223773415251487
],
[
0.0435045203215738,
3.203062764040926,
2.1104015084748515
],
[
-0.00095006,
... | [
true,
true,
true
] | Cd6O12W2 | Cd3O6W | A6B3C | [
"Cd",
"O",
"W"
] | [
0.3,
0.6,
0.1
] | [
48,
48,
48,
48,
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003570832_2_34__id_170449",
"alexandria_3d__file_alex_go_aac_043__id_agm003570832__trajectory_0__frame_1"
] | 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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