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PO_4828827683018839161363367 | 4828827683018839161363367972095182024479422193286397409909011472866754927455907844452718096385849764658509709263855739866654468239501733959012859654040585 | 2025-04-16T17:41:42 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.375048 | [
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PO_4840623602829405952637209 | 4840623602829405952637209857084217047923325731948525597069723870145478279268211887347632242112788663593966411843922295701560738720140177613233474819868169 | 2025-04-16T21:51:46 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -432.091037 | [
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... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_6_28",
"EOS_001_Jun2020_config_6_48"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5764/MD_5653781482616396525645764.json | null | {"spins": [[2.3961356389, 0.00208669322338, -0.0104334661169, 0.999943392646], [1.91609733573, 0.00365325908526, -0.00939409479066, 0.99994920105], [2.13812160552, -0.0102894054029, 0.00280620147353, 0.999943125067], [2.63200379939, 0.000759877322542, 0.00151975464508, 0.999998556465], [2.0540090068, -0.0029211166943, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4895125358220125452131148 | 4895125358220125452131148627449820783713623384283847043272631533145285396701048828739911035224299839334640767557145252277687556047381259038906906485287880 | 2025-04-16T16:28:45 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.794102 | [
[
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[
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] | null | null | null | null | null | null | 2.446069 | 2.446069 | null | CO_1085833478970743519353128 | 10858334789707435193531282085366271215735458781348213646366300037928830789175248379867195944206642933192988588049530229284564773127154281570581946591827035 | 5258308171005584746027627026615498443252202474155803173419328027835378420722959316538609115613484858693996267181643259238672936301777688674575569888963547 | [
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true,
true,
true
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"Fe"
] | [
1
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26,
26
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0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_461"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8950/MD_1088976427664901370478950.json | null | {"spins": [[1.663, 1.0, 0.0, 0.0], [1.663, 0.99939867709, 0.0, 0.0]], "hash": "10889764276649013704789506460557462780113285082375041521946863089732507116196175846156518919401849095344395112585283338195428979333907334225527292783866915", "id": "MD_1088976427664901370478950"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4905346554835092670570032 | 4905346554835092670570032547324896895521961442932187350699445837793296125642490165904282966745617195549219269403317616017432677630303640899833619054473053 | 2025-04-17T17:35:57 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.754876 | [
[
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1.695818,
-3.709884
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[
0.664072,
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3.709884
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[
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[
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],
[
0.003953557049674357,
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]
] | null | null | null | null | null | null | 4.132799 | 4.132799 | null | CO_1837387498884847742742207 | 183738749888484774274220766175708532697673418968396739551919125658390158908139525627693556404054059717932313260539190271822333286549347340805874231256067 | 7031569752821219598008661827340449115115058489864106545919373502108045898455014037883609961675492623017602114523060285082410775503084059207339421353209992 | [
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[
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[
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[
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[
0.11891,
1.64334,
1.79624
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8373/MD_5987067680385933239218373.json | null | {"spins": [[2.00300024963, 0.999999875374, 0.000499251061095, 0.0], [2.00300024963, 0.999999875374, 0.000499251061095, 0.0]], "hash": "5987067680385933239218373890691982774313283496718326468223381884282974463076361745279450438661146889551480861665229643423966797804599287247058333847011782", "id": "MD_598706768038593323... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4907462499577877247658120 | 4907462499577877247658120818033427965398689530236284097634502072108528010340448016331861915019588126697940723701376678829174083224837782272373237847144624 | 2025-04-16T18:33:20 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.189403 | [
[
-0.834834,
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1.866132
],
[
0.834834,
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[
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],
[
-0.006151040053909242,
-0.00023009909293134027,
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]
] | null | null | null | null | null | null | 2.065581 | 2.065581 | null | CO_4554180033894619564208897 | 455418003389461956420889784690530800784016166779655102177806017338467237340834448340754168173309602446432535489652954893547224168603936987620218352969880 | 2416256059492380077221826728537216130557197940843944101976822626373786265191205337577111252216756848509962097722457226238689179112597362740951846563352787 | [
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[
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0
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[
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] | [
[
0,
0,
0
],
[
0.45572,
1.4968,
2.68634
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1203"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9963/MD_1122327366285176710349963.json | null | {"spins": [[2.37900084069, 0.999999646621, 0.0, 0.000840689068197], [2.37900084069, 0.999999646621, 0.0, 0.000840689068197]], "hash": "1122327366285176710349963075048771442142862583566259015164038337318161047392867572543977126708726454320589805421463559165589909754501810709731495883671880", "id": "MD_112232736628517671... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4911235207598448656942880 | 4911235207598448656942880096785384777387881695435414154287868664372290228099950323044254780057771839723049681319510210717353547995128846910417600772675440 | 2025-04-16T18:46:47 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -435.868511 | [
[
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1.077054,
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],
[
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1.212733
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[
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[
-0.172825,
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[
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-0.489851
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[
1.581281,
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],
[
... | [
[
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[
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[
0.0000916504785345074,
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0.006027653671208832
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] | null | null | null | null | null | null | 2.9383 | 1.696934 | null | CO_4254713836525135031411839 | 4254713836525135031411839041800852219486540342333160819065091382472457310081433701696873144233859043038782997237363212442015563557284501125309147422233587 | 5700296819270671396811016371283531613906265964218808888933877736147196267586251981015815632334010291402039988839996534668465000628496771580971542627488072 | [
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[
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0
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[
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[
0.1028,
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[
6.9648,
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[
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[
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[
8.16866,
5.22035,
3.37625
],
[
7.07842,
6.77697,
4.8978
... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
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1
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_10_20",
"EOS_001_Jun2020_config_10_6",
"EOS_100_config_10_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2834/MD_1002038014927316326812834.json | null | {"spins": [[1.68006577252, -0.00297607396197, 0.00833300709352, 0.999960851222], [1.81504683135, -0.000550949971498, 0.00716234962947, 0.999974198268], [2.07102559134, -0.0043456730026, -0.00241426277922, 0.999987643154], [2.08015023496, 0.00961469016222, 0.00721101762167, 0.999927776871], [2.00309685238, 0.00399381587... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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