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2025-04-16T16:34:13
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-51.081497
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Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_127" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4949107439850072673526725
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2025-04-16T17:11:24
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-48.726437
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Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4950451064923561338425708
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2025-04-16T18:25:21
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-47.0348
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Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.017_set.000_5" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4950525934743159238214740
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2025-04-16T21:12:08
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-10.631538
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Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.037_set.000_49" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4950983488234783630534896
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2025-04-16T17:15:37
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-34.886787
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_83" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4952880515698729772794016
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2025-04-16T18:47:34
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-14.260869
[ [ -0.462581992149353, 0.22620299458503723, -1.1627310514450073 ], [ -0.3857269883155823, -0.4871630072593689, -3.9906411170959473 ], [ 0.04520300030708313, 0.09935600310564041, -3.2382049560546875 ], [ 0.2978599965572357, 0.15826599299907684, 2.127152919769287 ], [ 0.44629499316215515, 0.048753999173641205, 1.1538670063018799 ], [ 0.05894999951124191, -0.04541600123047829, 5.110558032989502 ] ]
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true
null
null
null
null
null
5.1111
2.84223
null
CO_8397306864189698041403740
8397306864189698041403740101672191211795655303331725010419922831219944715854610429070109035447609340282038701675790737781093416447986193421931118345391922
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[ [ 2.759413957595825, 0, 0 ], [ 1.3797069787979126, 2.3897221088409424, 0 ], [ 0, 0, 12.76717758178711 ] ]
[ [ 1.5145200490951538, 0.7306699752807617, 6.7662200927734375 ], [ 2.7783401012420654, 0.1766899973154068, 0.38335999846458435 ], [ 1.4345699548721313, 2.3311901092529297, 8.894559860229492 ], [ 1.3116899728775024, 0.8421599864959717, 2.391279935836792 ], [ 3.963629961013794, 2.323319911956787, 4.523920059204102 ], [ 1.4146100282669067, 0.7651299834251404, 10.84220027923584 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.036_set.000_68" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4952246374806776196978006
4952246374806776196978006735725481756185778219307915150974604406727067626709015868737685813129778400682470833083873728478732300865041853763742261061573841
2025-04-16T15:09:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-54.53572
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true
null
null
null
null
null
2.688194
1.280733
null
CO_2507326401449737344344485
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[ [ 3.5916099548339844, 3.5037899017333984, 19.321300506591797 ], [ 0.8491600155830383, 3.2744500637054443, 19.0398006439209 ], [ 4.663670063018799, 2.246079921722412, 10.41349983215332 ], [ 3.399709939956665, 0.12328000366687775, 9.127849578857422 ], [ 3.65231990814209, 0.13940000534057617, 3.1153900623321533 ], [ 4.773369789123535, 2.37253999710083, 7.4105000495910645 ], [ 1.822950005531311, 2.1662099361419678, 7.3104400634765625 ], [ 5.345680236816406, 2.2590200901031494, 4.09414005279541 ], [ 2.0720300674438477, 2.376879930496216, 10.101799964904785 ], [ 2.3513801097869873, 1.719290018081665, 1.1229699850082397 ], [ 0.335640013217926, 0.31499001383781433, 9.672240257263184 ], [ 5.467339992523193, 1.2352499961853027, 0.9747400283813477 ], [ 0.5878400206565857, 3.9457600116729736, 5.900469779968262 ], [ 0.8316400051116943, 3.775749921798706, 2.557810068130493 ], [ 3.555880069732666, 0.2929700016975403, 6.02200984954834 ], [ 2.2626500129699707, 2.3103699684143066, 4.617099761962891 ] ]
[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.035_set.000_15" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4960699913644218721082527
4960699913644218721082527835912122441385788066836466730332111200549139493209005618673594784916328776524153059167273392650219786258387691760414161036459764
2025-04-16T21:04:12
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-13.145796
[ [ -0.3121449947357178, 0.005911999847739935, 0.5191270112991333 ], [ 0.20678600668907166, 0.7061910033226013, 1.4853440523147583 ], [ -0.6720330119132996, -0.43338000774383545, 0.3673970103263855 ], [ 0.40166500210762024, -1.7469760179519653, 5.1060028076171875 ], [ 0.19005799293518066, 2.034759044647217, -5.7146501541137695 ], [ 0.1856680065393448, -0.566506028175354, -1.763221025466919 ] ]
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true
null
null
null
null
null
6.069069
2.747546
null
CO_6752845279752891611468537
6752845279752891611468537516724738662771656481882497828827730245525823129859230716035034187442880419483921761194561700736341310543999073601314185020691311
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[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.039_set.000_27" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4960457995935726189348883
4960457995935726189348883990672200569107755850620526547029374346442158205821195273888858924561692927767012606680742595072720795882519682075835392709297900
2025-04-16T16:48:31
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-54.937186
[ [ 0.12885076921167488, 0.26466231599323586, 0.04928461409848672 ], [ 0.574078450156301, -1.2089000296700096, -0.019408165810718553 ], [ 0.10517494699648108, -0.054626332969165414, 0.04964494114600265 ], [ 0.4874339363037513, -0.370360297937904, 0.33123868610566637 ], [ -0.5384494920064453, -0.11645108066236882, -0.05563139327113302 ], [ -0.3814318340561672, -0.252531797657557, -0.6448606244211884 ], [ 0.21290183093270115, 0.4235899257594786, 0.14877816510851538 ], [ 0.04539583909585405, 0.3248409278189308, 0.5641613326054404 ], [ -0.07745860357170026, 0.15742149064556032, 0.10247029490865675 ], [ -0.02660058142686712, 0.11337443229843144, -0.29959687007003544 ], [ 0.07613845850453295, -0.20647967070698592, -0.3241965656302326 ], [ 0.014950167123546673, -0.04568773752369815, 0.6607311002729302 ], [ 0.712293866674091, -0.03883660246213832, -0.06220130939814489 ], [ -0.5077500095585302, 0.7406202530931368, 0.3217454916142227 ], [ -0.953432376365289, 0.5050942389432385, 0.10760742835775558 ], [ 0.1279056452650252, -0.23572999025870048, -0.929766075084353 ] ]
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true
null
null
null
null
null
1.338425
0.641003
null
CO_1234266474735148101280282
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_65" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4960488214384808130710420
4960488214384808130710420966119044371747304190656699234218404395440993516557314524140831036818226923007046869432485071169624370981474101523814223048551612
2025-04-16T20:35:09
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-12.533607
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true
null
null
null
null
null
0.717678
0.37991
null
CO_7332336194897622138012886
7332336194897622138012886599348898793854544901140595643198787098235983798463030615153894834127198617423894108925628616948660047152903947338147506508042407
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_223" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_4951512340974084418825812
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2025-04-16T16:49:26
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-35.846928
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true
null
null
null
null
null
1.520637
0.775802
null
CO_1264869036519386532995238
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_33" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4966574539687380657833976
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2025-04-16T15:09:30
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-61.164132
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true
null
null
null
null
null
1.089251
0.57102
null
CO_8220589886049571331685372
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.008_set.000_10" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005822372846793065330932
10058223728467930653309328287558877691658415477615052677319015421919079515546644579251161465685742815486018888404536294609568661275710187302436375026505300
2025-04-16T18:47:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-39.612316
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true
null
null
null
null
null
0.316317
0.166784
null
CO_1027819831908498023005539
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_382" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005888533206370748763535
10058885332063707487635350233425652808212061178052212158967913834069343249577388223668467532728012356522966827542040653864874457612677032330259562761503412
2025-04-16T21:56:50
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-43.144247
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true
null
null
null
null
null
4.497377
2.158449
null
CO_6401508164204666547240203
6401508164204666547240203684799792211001918246002127126556315707050282525270974157174379258054086820221415523641774360723984687213519450166026367927674790
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.026_set.000_96" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005896639044202410462144
10058966390442024104621448202903294680757355388091296983278051493450633596258531792225994820752198925690667842420308106376205731591892004890637064900236050
2025-04-16T16:24:36
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-52.229176
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true
null
null
null
null
null
1.852966
0.839006
null
CO_3980816233273674301748159
3980816233273674301748159281012015364784157351999861669856357308437158436824352032917183201489455103690890614734919851663374037771293463320648075313001011
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.034_set.000_89" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005841963212915549059643
10058419632129155490596432084702998525792281112718092689378808127377822751250009693178297257859724964406971354808055280948799085814740742247804576964930446
2025-04-16T17:21:11
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.854183
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true
null
null
null
null
null
1.046413
0.561474
null
CO_1126575729876987081751119
11265757298769870817511191485523087267800850704315119972743014998250840640532364323141766591230171042477714697600602587747896766129281127114521171279100696
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.026_set.000_82" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005871647032633483241547
10058716470326334832415471998200185403318326268339112607055496323046715844168826144370716400701580566610939012566636960334008658127731318235037773108186237
2025-04-16T17:31:20
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-44.895327
[ [ 1.4458292543753526, -1.5011753865599982, -1.6278637275541967 ], [ -1.3024000788212413, -1.2247811446149608, 1.312147699395436 ], [ -2.0872085836342262, -1.0261883740284612, -0.3574153374064511 ], [ 0.7602573797076547, -0.10939018902378905, 0.09882957630996356 ], [ -0.42858043873233514, 0.432523126778868, 1.3143756767248318 ], [ 0.22388023596398737, -0.22470932572511518, -0.15580932540297945 ], [ -0.5941538427480209, -0.05001541591223199, 0.27862791371274853 ], [ 2.6326364411844394, 1.8518010128129936, 0.8465661381719743 ], [ -0.6322653297579791, 1.1403734415063598, -0.39360576845904516 ], [ -0.4186099754782135, -0.2819473620868498, -0.03269170572080435 ], [ 2.340234779465905, 1.2250957844419037, 0.27180058262707785 ], [ 0.5394210623486724, -0.6769688827676517, 0.7634360817261548 ], [ -3.4282657406318817, -0.7079781580252968, 0.32546468192776784 ], [ -0.8399900116794676, -0.19375890564343057, -2.4061319672981734 ], [ 1.8271681369907748, 0.7281854854919967, -0.7276070760110094 ], [ -0.03795250251717734, 0.6189333217533801, 0.4898765274543886 ] ]
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true
null
null
null
null
null
3.515703
1.775909
null
CO_4624582719863292214598668
4624582719863292214598668809845815567917092347445492217368276169799234949502353717748378192960432854379641287745953178654959506717281717769939609267471097
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.008_set.000_27" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1005976669926946323076702
1005976669926946323076702587810685055547397861434972625197521919281499106994127227541310342001146327268781990006909316577566770794978321332633478808960755
2025-04-16T21:27:22
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-43.128388
[ [ 0.21714452951754426, 0.09827189635779884, -0.7191646133241942 ], [ 0.13678215763125265, -0.33586247840566547, 0.16842149402658751 ], [ 0.10716018496691353, -0.23227404802694085, -0.09462574180149096 ], [ 0.11327123924888557, -0.22467701823457575, -0.31486283375864094 ], [ -0.005455827910370204, -0.27521410321027295, 0.22696541983801133 ], [ 0.06449371111844725, -0.0679821338561184, 0.2194701558797009 ], [ -0.24480214484248747, 0.01381959294483219, -0.043890465927833994 ], [ -0.2557657154581653, 0.42984557081908326, 0.5815126458725357 ], [ -0.2511349593978377, 0.37256368343687934, 0.48896174305895623 ], [ -0.09679058872287631, 0.10039730456794285, 0.28126534080336046 ], [ -0.29232496969654526, 0.26683063363217424, -0.2567180096037935 ], [ 0.5074224226607864, -0.14571895776713958, -0.5373351350631944 ] ]
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true
null
null
null
null
null
0.767033
0.470653
null
CO_5970078545870342807603512
5970078545870342807603512851400851018380638304655059678110936899910785016075353416999200244358098957112311277172650150544575483144682576869254745077350289
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_50" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006038216444740418998944
10060382164447404189989442444129063901690063438874911531392420972252254933185291147097690893289308289044582782181232442534702061147645080277655222974236761
2025-04-16T15:18:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-51.572349
[ [ 1.2820860753910512, -0.448711123685961, -0.6021786991880818 ], [ 0.12455695506354522, -0.9603074420068384, -0.49249439324036615 ], [ -1.5015724026898156, 0.7389032902250526, 0.08007376632436766 ], [ 0.2971042147244264, -1.3521349203130573, -1.2231655132045516 ], [ 0.2371409329330145, 1.8566477902362883, 1.7451129435166826 ], [ -0.6702877437765526, -0.13757143430548552, 0.2574941906632855 ], [ -0.37545269307163, 0.009345914194209798, 0.15371335918426535 ], [ -0.8257069115020645, 0.14118041754282568, -0.731456492720577 ], [ -5.6627884442428105, 4.877835111026908, -3.895166035869043 ], [ -0.14432307953764137, 0.7433202418471978, 0.49014852204381565 ], [ 1.4652037630282824, -0.439253236446437, 1.6362743888640083 ], [ 1.7502962501181973, -0.9244330677696685, -2.9303411913206845 ], [ -0.08438362343620838, 0.12895172074072925, -0.0366569768519146 ], [ -0.6510669064695702, 0.9089818844273599, 2.7120675247942576 ], [ 4.398066573521951, -3.4082574766452383, 5.556099763850699 ], [ 0.3611279861695608, -1.7344997589557414, -2.7195249035264197 ] ]
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true
null
null
null
null
null
8.428094
2.513133
null
CO_4383332153628258688541341
4383332153628258688541341805266969480443128434620205570265516249503606877018476235039168299951046531357941616440756992057058645589724854360598661256370164
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.019_set.000_3" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006180614079466512639360
10061806140794665126393600774455510686451598633885863559008480892780479936270836842604950673614726530547708603096313106121991060478422140671278420704692449
2025-04-16T17:25:18
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-55.708161
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true
null
null
null
null
null
0.902559
0.430809
null
CO_2704933353931460117311087
2704933353931460117311087067012532773585955686817161028277279223700220388800277052425216736446041525720860148789168464089502486999160643007076150897964049
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.035_set.000_33" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006156368608340985156483
10061563686083409851564835186852027461566493503617069595042970855808743237770353875394449755380145741271347884781541941851051882452878193574165603899097614
2025-04-16T19:57:36
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
73.589775
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true
null
null
null
null
null
11.781115
4.051574
null
CO_1322023710348765924267481
1322023710348765924267481970318267093540131807730887415318807964162147399151657057669196613652403795207938999989552794047985352347215803019808537950295437
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[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.038_set.000_10" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006388498688185604870775
10063884986881856048707759591777173103171696990745820776610316757957144351818349380711475658343873025719279244583813810084093708844279303126066765445757501
2025-04-16T21:51:00
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-22.169829
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[ [ 6.437883438326456, 0.16921691699196972, 1.3936407100432406 ], [ 0.16921691699196972, 5.831556928535754, 0.48896903763245647 ], [ 1.3936407100432406, 0.48896903763245647, 5.052423365175959 ] ]
true
null
null
null
null
null
2.951643
1.415593
null
CO_1626637047663448893820861
1626637047663448893820861836199544677967683893787526845722961337380954566812925645060023751222994540415281001822240396291748021385479666300549399071659650
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[ [ 2.759413957595825, 0, 0 ], [ 1.3797069787979126, 2.3897221088409424, 0 ], [ 0, 0, 16.26717758178711 ] ]
[ [ 2.9162399768829346, 2.2435998916625977, 3.998650074005127 ], [ 1.5063999891281128, 0.4654499888420105, 12.274800300598145 ], [ 1.475600004196167, 1.9066699743270874, 15.135199546813965 ], [ 1.5250999927520752, 1.6386799812316895, 1.4683200120925903 ], [ 1.3284399509429932, 1.4682300090789795, 7.445879936218262 ], [ 2.2858800888061523, 1.8362699747085571, 9.74586009979248 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.036_set.000_56" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006341399328270268213311
10063413993282702682133110931224186939364289376498756011018580915060011306747923259901820247442227321291507925125950799775872168554282673462273997861793500
2025-04-16T19:03:49
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-50.994957
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true
null
null
null
null
null
0.043844
0.029009
null
CO_1268144861036634197922851
12681448610366341979228510673313321287052128508775431366797496343963676507375561636204041077497970677023488557297441912259849100549939873993481692225693460
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_70" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006371142231261200058111
10063711422312612000581114471603714187943582212647454767327479387076565244684015372301911522419499843937241654198293635388372569914958119651032315377935915
2025-04-16T21:13:01
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-60.005961
[ [ 0.036667027058887997, -0.12450108641896238, 0.08734714674921647 ], [ 0.1270850087802527, 0.11827781406984357, 0.07703847347415112 ], [ -0.00699200748279959, -0.046373111494627375, -0.015313045141550642 ], [ -0.11962399849941924, 0.020381030705604528, 0.025234194472130076 ], [ 0.06674273559908672, -0.05904228116666602, 0.0665062601263524 ], [ -0.06424295038420277, 0.028488272080713514, -0.14543444913724685 ], [ 0.02771656173263671, 0.01659694767557622, 0.046412977734250835 ], [ -0.04287217871312851, 0.1388243134654708, -0.13980014965982807 ], [ -0.12220959355126502, -0.03332997587518619, 0.04933024787708703 ], [ -0.0734166891293471, 0.03441583096997266, 0.16728650512140983 ], [ -0.02939684887118578, 0.009013071826400869, -0.004255925818394511 ], [ 0.02733564706789955, -0.11403694817966002, 0.0018359699707201035 ], [ 0.12229318105817891, 0.06947052999079585, -0.06052445464892996 ], [ 0.21597261180613261, 0.041170315304188396, -0.028276799709731393 ], [ -0.16694443168250667, -0.15650103472787807, -0.06423302293565425 ], [ 0.001873929776019954, 0.0571683217208176, -0.0631429140711393 ] ]
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true
null
null
null
null
null
0.237674
0.138648
null
CO_1144136178211772339630181
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_663" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006253759312683946261703
10062537593126839462617033777167547859923752194995605831982309783168040863433688529386972027930358999072049761171434389817467105929521630235031499408383250
2025-04-16T18:12:40
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-50.479449
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true
null
null
null
null
null
10.123322
2.642066
null
CO_5258109853491516426660720
5258109853491516426660720371375460398064761753406243118396859119940027965890603945588489383260055101695811932680291366721282602427503233409376732300263772
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.010_set.000_36" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006313088255394680225204
10063130882553946802252043906114058204351630363068290838360754064162180029081244688331772654024792197087956889084991705945041995988131800339811754737001786
2025-04-16T18:42:23
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-8.26329
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[ [ 57.42341232299805, 0.9619978070259094, 0.5072186589241028 ], [ 0.9619978070259094, 57.04485321044922, 0.06045631319284439 ], [ 0.5072186589241028, 0.06045631319284439, 86.64773559570312 ] ]
true
null
null
null
null
null
6.005897
3.105011
null
CO_8295544701419262470044677
8295544701419262470044677376265856227123417551206099088118037853258653616210048023654557112748785836266527888924631719470790131252726863307364855712007941
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[ [ 2.759413957595825, 0, 0 ], [ 1.3797069787979126, 2.3897221088409424, 0 ], [ 0, 0, 11.76717758178711 ] ]
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[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.036_set.000_47" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006262295607670689955050
1006262295607670689955050452948698571344356524492152194781820292731128579457818148660394958600667570778626714501560879325397202503126248588307069291484814
2025-04-16T15:45:50
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-18.105585
[ [ -0.29343000054359436, 0.3421489894390106, -2.2415881156921387 ], [ 0.05642300099134445, -0.3420720100402832, 3.215272903442383 ], [ 0.06024700030684471, -0.028889000415802002, 1.162606954574585 ], [ 0.020323000848293304, -0.10055699944496155, -0.652899980545044 ], [ -0.006231000181287527, 0.10246499627828598, 0.8337630033493042 ], [ 0.16266900300979614, 0.02690500020980835, -2.317154884338379 ] ]
[ [ 7.859947204589844, 0.9982225894927979, -0.005409425590187311 ], [ 0.9982225894927979, 8.909191131591797, -0.44492432475090027 ], [ -0.005409425590187311, -0.44492432475090027, 15.17777156829834 ] ]
true
null
null
null
null
null
3.23391
1.751479
null
CO_1228884004320584331065639
12288840043205843310656394201040570438671130560301325524818770591828849504061482027179122546372554063010613194990789413028457099638970171903549675935803746
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[ [ 2.855635404586792, 0, 0 ], [ 1.4632467031478882, 2.568774938583374, 0 ], [ 0.10333897918462753, -0.22662858664989471, 13.825149536132812 ] ]
[ [ 1.6915099620819092, 2.3544299602508545, 5.145050048828125 ], [ 1.5546400547027588, 0.7919700145721436, 7.113749980926514 ], [ 2.9235899448394775, -0.1163100004196167, 9.369070053100586 ], [ 1.4414299726486206, 0.7448999881744385, 11.873800277709961 ], [ 1.5078099966049194, 2.466049909591675, 0.37999001145362854 ], [ 1.2558799982070923, 0.8683000206947327, 2.9796600341796875 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.039_set.000_30" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006335202129500078675945
10063352021295000786759457028474102879047262631438140713395161461755052148626472261213174540261888066230834304479832757828370609296725827752918847811098043
2025-04-16T22:03:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.760437
[ [ -1.6877230405807495, 0.8876010179519653, -1.435817003250122 ], [ 0.45543599128723145, 0.3230989873409271, -0.0548969991505146 ], [ -0.06774800270795822, -0.1591089963912964, -0.1698250025510788 ], [ 1.4811700582504272, -3.034050941467285, 3.1319050788879395 ], [ -0.35475799441337585, -0.5429310202598572, 0.5014309883117676 ], [ -1.746170997619629, -2.7750699520111084, -2.9576990604400635 ], [ 0.02924099937081337, 0.029441000893712044, 0.22693899273872375 ], [ -2.251810073852539, 0.4849399924278259, -1.2837580442428589 ], [ 3.8781120777130127, 1.2076170444488525, -0.9712120294570923 ], [ 0.7214879989624023, -0.69862300157547, 0.2883239984512329 ], [ 2.0118260383605957, 2.7679409980773926, 2.9887449741363525 ], [ -0.012891000136733055, 0.1145550012588501, 0.1312360018491745 ], [ -1.7046689987182617, -1.607740044593811, 2.376858949661255 ], [ 0.556128978729248, -0.17159099876880646, -0.0939129963517189 ], [ -1.2109440565109253, 3.2102630138397217, -2.50056791305542 ], [ -0.09668699651956558, -0.03634199872612953, -0.17774899303913116 ] ]
[ [ -7.691929340362549, 0.6337265968322754, 6.331778526306152 ], [ 0.6337265968322754, -2.1088874340057373, -4.008253574371338 ], [ 6.331778526306152, -4.008253574371338, -5.446835517883301 ] ]
true
null
null
null
null
null
4.605232
2.138525
null
CO_3130678666455085441434221
3130678666455085441434221724557159619750645857778211016224975839463535568142950366899301640318109473823900436494706805542816900911208393897278034108858387
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[ [ 3.338979959487915, 0.5480899810791016, 17.339000701904297 ], [ 1.789389967918396, 2.7079598903656006, 2.0983901023864746 ], [ 4.298449993133545, 3.1306700706481934, 14.67199993133545 ], [ 4.709259986877441, 3.0458600521087646, 3.304610013961792 ], [ 1.123039960861206, 1.2527999877929688, 4.263040065765381 ], [ 3.4355199337005615, 1.6798399686813354, 8.765410423278809 ], [ 1.5698299407958984, 0.36691001057624817, 10.433600425720215 ], [ 5.180200099945068, 3.2308499813079834, 6.121540069580078 ], [ 2.082819938659668, 3.425029993057251, 6.84483003616333 ], [ 5.440189838409424, 2.8072900772094727, 17.327999114990234 ], [ 4.4928297996521, 3.2525899410247803, 10.17959976196289 ], [ 3.45674991607666, 1.0737299919128418, 12.51449966430664 ], [ 0.7056199908256531, 1.6463600397109985, 7.928860187530518 ], [ 1.3418099880218506, 1.772779941558838, 15.309200286865234 ], [ 3.951430082321167, 0.7423999905586243, 1.6459200382232666 ], [ 0.8449199795722961, 2.7049400806427, 12.712300300598145 ] ]
[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.035_set.000_69" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006411683970277034954058
10064116839702770349540587839119853060511706161746817007016652907620038429979614907321529873301970211183525023010238902193539335834450725233286430734370012
2025-04-16T15:44:43
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-61.685864
[ [ -0.08882160603672866, 0.05657751782319086, -0.04664816187472352 ], [ -0.059496185464943105, -0.054892142849877354, -0.05218764647826449 ], [ 0.057950760091668496, 0.11989144697169803, 0.01688823017735128 ], [ -0.011093810745385119, -0.07955636480898512, 0.04804437944049747 ], [ -0.012143952683731215, -0.05164683288118206, -0.048308218800819334 ], [ 0.034987217113572305, 0.13546461264377446, 0.018100231877953624 ], [ 0.09681041726078624, 0.11271110856836408, 0.05452035312822928 ], [ -0.2256094702490076, -0.1074548856380816, -0.0718938448626584 ], [ -0.03298629337708164, 0.04289701527642752, -0.04693344941663929 ], [ -0.08345884911348429, -0.13106930609699857, -0.004800615130055996 ], [ 0.11205612376947396, 0.007691887566887897, -0.06224212100440468 ], [ 0.02671730501514232, -0.14158268759291825, 0.032919590829700196 ], [ -0.007524473446564384, 0.10638927646410465, 0.07430089894527314 ], [ 0.1397401308510126, -0.07144270637414324, -0.020644397072160307 ], [ 0.013478523428635156, -0.05720972126481814, 0.10773467006699858 ], [ 0.0394491484057823, 0.11325278759115061, 0.0010851015414257478 ] ]
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true
null
null
null
null
null
0.260029
0.131543
null
CO_7479808647208910745987263
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[ [ 2.8078699111938477, 5.096839904785156, 4.776529788970947 ], [ 1.4744999408721924, 0.7827100157737732, 7.157090187072754 ], [ 2.803960084915161, 3.4021599292755127, 2.380779981613159 ], [ 4.342820167541504, 0.8414499759674072, 2.383620023727417 ], [ 8.52556037902832, 5.166359901428223, 0.003379999892786145 ], [ 5.700550079345703, 3.403330087661743, 2.387209892272949 ], [ 2.835360050201416, 3.342590093612671, 7.14415979385376 ], [ 4.288660049438477, 2.5954999923706055, 0.01522000040858984 ], [ 5.74167013168335, 3.344719886779785, 7.151020050048828 ], [ 4.304490089416504, 2.5193700790405273, 4.773560047149658 ], [ 4.347700119018555, 0.7741000056266785, 7.160069942474365 ], [ 7.188469886779785, 2.5397000312805176, 4.750329971313477 ], [ 5.708559989929199, 5.027309894561768, 9.517370223999023 ], [ 7.147140026092529, 2.5923800468444824, 0.002199999988079071 ], [ 1.450600028038025, 0.8342800140380859, 2.3567099571228027 ], [ 5.676980018615723, 5.083580017089844, 4.762030124664307 ] ]
[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_259" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006453739147842092786187
10064537391478420927861870970234985270396550512116344362274823962578271982883751833358510044503695335433415100066924077144337043692627889395017081895654207
2025-04-16T15:43:59
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-5.97394
[ [ -0.703730293670169, -0.17999152539252145, -0.2714033996105636 ], [ -0.24893114235548752, 0.06618166948304084, 0.003622427812794 ], [ 0.13966881059114028, 0.5123086040047131, -0.11343280822946937 ], [ -0.2967787790551747, -0.631738829942072, 0.17904035371983698 ], [ -0.6220030526115251, 0.6555880894742454, -0.2025558942459426 ], [ 0.3019702453467859, -0.6531856578130234, -0.4077324691283296 ], [ 1.1460711600754443, -0.3702093893117995, 0.08172797501471887 ], [ -0.04610421344938376, -0.23509237889540927, 0.058738888787574606 ], [ 0.05927192991556443, -0.3317069058592835, 0.4520673621785353 ], [ -0.45480244941455844, 0.5327092865698336, 0.5203769154556566 ], [ 0.24163859418414405, 0.7305734866049178, 0.14479550044476341 ], [ -0.009004943287928968, 0.0732602490288823, -0.23821505942402452 ], [ -0.2248896165326402, -0.04652938554932883, 1.1052846174709516 ], [ 0.5019227030387603, 0.2027046243836912, -1.2170938087899132 ], [ 0.22634717351326727, -0.04691869038671195, -0.0056704273098639344 ], [ -0.010536196696820543, -0.27793730588198406, -0.08956111299602389 ] ]
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true
null
null
null
null
null
1.332041
0.684801
null
CO_6785349653802177634402592
6785349653802177634402592789454722958165719311053030268821501444754576814711502515667327625625207419828911207114951494592458036707784117974633700928699254
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[ [ 4.973909854888916, 2.8408899307250977, 6.149280071258545 ], [ 1.2505799531936646, 2.1617801189422607, 0.00011000000085914508 ], [ 2.5491299629211426, 2.8231399059295654, 6.145279884338379 ], [ 0.11659999936819077, -0.06541000306606293, 8.186420440673828 ], [ 2.5086400508880615, 2.864840030670166, 2.0535199642181396 ], [ 1.306480050086975, 2.1291699409484863, 4.101990222930908 ], [ 3.7564499378204346, 2.0886199474334717, 8.18649959564209 ], [ 5.042759895324707, 4.24822998046875, 8.187769889831543 ], [ 3.7347700595855713, 2.1273999214172363, 4.092959880828857 ], [ 1.250040054321289, 0.7021600008010864, 2.033400058746338 ], [ 3.7089600563049316, 0.6539700031280518, 6.12962007522583 ], [ 1.2899999618530273, 0.665690004825592, 6.141300201416016 ], [ 4.980329990386963, 4.291019916534424, 4.070099830627441 ], [ 3.6682000160217285, 0.705020010471344, 2.07000994682312 ], [ 2.563460111618042, 4.286970138549805, 4.095799922943115 ], [ 4.924749851226807, 2.8768301010131836, 2.0401298999786377 ] ]
[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_147" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006597027364154165895321
10065970273641541658953212340717223531497690359414631446679626585902400773127970257295415949341259803227050879888362279141472807396542363877251191632279844
2025-04-16T18:07:18
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-15.461789
[ [ -1.3030488160538876, -0.33537418293230564, -1.4135587776112835 ], [ 0.04644663317890286, 1.1545076199840123, -0.8047427266258435 ], [ 0.3009054992071221, -1.975780547187891, -2.1513674105861282 ], [ -0.7268595781463433, 0.8313410424343809, 1.7606146591261451 ], [ 1.0173034283029625, 0.5198357777983251, 1.1920180180671125 ], [ 0.6652538356143333, -0.19452966539303737, 1.4170371913043145 ] ]
[ [ 41.39086305989322, 6.221049259935834, 3.2839781800730568 ], [ 6.221049259935834, 48.22804752377984, -2.498845102739805 ], [ 3.2839781800730568, -2.498845102739805, 75.46479812029625 ] ]
true
null
null
null
null
null
2.936432
1.933811
null
CO_8918849345372342538925172
8918849345372342538925172097475524708764141292886523183588312222090325072991327845059942536817637756447694903831981757605172676090164764038475572129584367
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[ [ 2.7935726642608643, 0, 0 ], [ 1.3275673389434814, 2.335554599761963, 0 ], [ 0.04323234036564827, 0.1518123298883438, 11.965814590454102 ] ]
[ [ 1.4624300003051758, 2.3238799571990967, 0.738319993019104 ], [ 2.64342999458313, 0.07199999690055847, 4.734280109405518 ], [ 1.1430399417877197, 1.1249300241470337, 6.751279830932617 ], [ 1.6202199459075928, 2.354559898376465, 8.715559959411621 ], [ 1.2776600122451782, 0.7224100232124329, 2.7220499515533447 ], [ 1.5409599542617798, 0.8448299765586853, 10.682000160217285 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.038_set.000_17" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006575856366243186717418
10065758563662431867174189254604802642063443033607774380284518821609421743389983480819251329971447650913545003040718061504194179111929862605580909226597883
2025-04-16T17:21:07
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.66833
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true
null
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null
null
1.239771
0.708871
null
CO_8094675345353035561531605
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_69" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006513395950938828522151
1006513395950938828522151655693323567510546593259897391200312069654424066206733979511354615242783627561310370568879401509741805795912886327533298136693199
2025-04-16T15:43:19
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-53.22344
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true
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2.260461
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CO_1275443720399355004990115
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.034_set.000_0" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4965976554585991178388783
4965976554585991178388783678239506994833525352807781816125922305151256023156232087424286151387932569080133878313520628388001440077486943298038201226070219
2025-04-16T18:12:11
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
39.653782
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true
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null
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null
null
1.56358
0.919247
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_45" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4961159089869328653133911
4961159089869328653133911286728756491166905184708967011217621608550374712111976535593065550062790537761859438668221500857041706863807797973899908041201717
2025-04-16T15:44:05
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-50.339072
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true
null
null
null
null
null
3.674477
1.248593
null
CO_4245930847059261570616153
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.035_set.000_91" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4961981592918432696640947
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2025-04-17T17:35:57
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-65.07621
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true
null
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null
null
null
0.260851
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CO_1175183673733544785127419
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_580" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4961886668735929283096490
4961886668735929283096490149640139079363311020734190830891848614989659872595640016134309962833095526433240383111929005808433933972391420061382264784492087
2025-04-16T18:30:26
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-54.981825
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true
null
null
null
null
null
3.2939
1.691324
null
CO_6936614585959521860790206
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_45" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4970678693217963649627009
4970678693217963649627009440850859624197988085720989226274331977957124857766617326007153283554185205954626478689228042081040892274748530882518355850142368
2025-04-17T18:16:17
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-48.953205
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true
null
null
null
null
null
0.19548
0.115593
null
CO_1102471336665495200772651
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[ [ 5.63380241394043, 0, 0 ], [ 2.816901206970215, 4.879016399383545, 0 ], [ 0, 0, 9.199960708618164 ] ]
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_624" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4970243214336457542848471
4970243214336457542848471443154528337266236062096039438321222811784714506299689291964254380316169204142992756540742085607548840567973111919592437878148290
2025-04-16T17:49:42
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-18.514765
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true
null
null
null
null
null
5.780343
3.520635
null
CO_1096498093008210227121029
10964980930082102271210298783742773114663779240634038422577746754695048479711721778562010601573198410725925787587337243322066542727727818350688888709343957
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[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.037_set.000_11" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4972911673144719054728998
4972911673144719054728998574246445047908625422898962851573230687297322725323129407971519959657564467540849861488214384361521713412455016559933833646851102
2025-04-16T16:08:30
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-85.945969
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true
null
null
null
null
null
2.862876
1.32137
null
CO_9165267816751718813915024
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "data.005_set.000_24" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4971287684848992199582400
4971287684848992199582400111665907552648161717589176523859284360100201135436212167044975853305216882730040726270642735340460068246204907936370455348495934
2025-04-16T16:45:20
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
14.7004
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true
null
null
null
null
null
1.454054
0.856144
null
CO_2737889933174299193336545
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_88" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4971754519199620617167777
4971754519199620617167777494351263648374882257308190705858125965992142110819705337852988778530808471015636115535918489284619034213319916795869979753945519
2025-04-16T18:07:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-36.03511
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true
null
null
null
null
null
1.282171
0.80768
null
CO_5789812632260781399353917
5789812632260781399353917256714910375765237659219879831664878594152461753120078326040462223053627293500770339890354712162059942027852379302362237471450074
270381730799929353784797690398450701935351327421125572112575251652885321149954872344787873254047766481363387666973341606058530427225814656129152516030241
[ [ 4.065000057220459, 0, 0 ], [ 0, 4.065000057220459, 0 ], [ 0, 0, 15.16450023651123 ] ]
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_59" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4971539830584077734426018
4971539830584077734426018365388563275224233400311167919200101900723942075224148870165661444666330674256701186878242424045400742816488021886349407170024459
2025-04-16T18:54:19
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-80.889679
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true
null
null
null
null
null
0.000001
0.000001
null
CO_9381724156074931183376083
9381724156074931183376083509007526294144086911537460609979077003950365294349631001043372103339746128496931376413672223086347257161194937236223849032124489
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_500" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4971821289936121616064452
4971821289936121616064452143582121499477264343079753950047524850369100376280145285727686191760297508219784930972561275044578322909820483493273603646430487
2025-04-16T17:08:55
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-39.680958
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true
null
null
null
null
null
1.298704
0.770216
null
CO_1040625686889405684144951
10406256868894056841449518854284783677569036683068855514429789305820557656356437319258410141796185892702056578819677498073581288641138906370437906917966541
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_478" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4971637258139616778000428
4971637258139616778000428300088684212098115304075911632788137711949214955141821690921765077038447927717277749725143475058700706829653987159094274964307403
2025-04-16T17:52:48
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-102.955727
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true
null
null
null
null
null
0.085582
0.048046
null
CO_1733229874340722749996903
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_53" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4978206721246582951880097
4978206721246582951880097825502919507031307219445515036673745245982207936132393610724767841569106372652615883797375442392961862644980909826563972492365498
2025-04-16T20:39:54
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-30.765291
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[ [ 67.8115463256836, 0.433449387550354, 4.999785900115967 ], [ 0.433449387550354, 65.3238754272461, 3.1241397857666016 ], [ 4.999785900115967, 3.1241397857666016, 67.66069793701172 ] ]
true
null
null
null
null
null
4.099132
1.983277
null
CO_3494296892718406032756732
3494296892718406032756732106455662443454320767458098764248248999838353017158322833484303864161961639872449838870490436958315296645562088289275289764070565
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.025_set.000_23" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4978482038574075065874981
4978482038574075065874981490606614833030837415667463225043982519774740739417317324898538351287025698001502580456634749006878479495659167965362988064823261
2025-04-16T16:06:34
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-53.453812
[ [ -0.08394794991249802, -1.7590063536968132, -2.168394496110067 ], [ -0.5856540236601521, -1.8228800396392615, 0.48780638623844635 ], [ 0.9440499965132334, 0.44145678291797097, 1.711977983665658 ], [ -0.19469296186700855, 0.1122964208563812, -1.5106226473968083 ], [ 1.4690177764859664, -1.1086074273671955, -0.04336576755736676 ], [ -0.15458479375825945, 0.7276121038414523, 1.0892637648394299 ], [ 0.05660811995014509, 0.8210767810860211, -1.0389933182220679 ], [ -0.9066252774567712, 0.7394137355951971, -2.2993299320919904 ], [ -0.7333954169628695, 0.538149918368611, 1.199132470714141 ], [ -0.8816451370588321, -1.0515893573852697, 1.6099629718579334 ], [ -2.124302631860881, 0.723442374099006, -1.2804936151638233 ], [ 1.4209153174651517, -0.09092244379596381, -1.4540684392643546 ], [ -0.5525806570586018, 0.8617514294608127, 1.5181646312776749 ], [ 1.125870260831816, 0.7321551259216097, 1.7674517775889151 ], [ 0.6286371788513592, 0.3857488819915274, -0.6363802044873972 ], [ 0.5723310488643929, -0.2500968519198982, 1.0478873612280697 ] ]
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true
null
null
null
null
null
2.7934
1.865641
null
CO_1250143538351230805452611
12501435383512308054526113703551178545440222168283763698954426496543992798274469937589295860037760064891594390656591447735460901363927555253808920468455386
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_56" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4980387261055551779856268
4980387261055551779856268217808544539384464793910120708874891653371328289520421101096039340560500497199088401200702026867604311191282099210739153862339447
2025-04-16T21:12:08
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-22.169132
[ [ 0.1617347466761549, -0.11203977757273068, -1.234127232633884 ], [ 0.022277235495950842, 0.5680480336829286, -2.360909087864214 ], [ 0.08637597625839741, 0.052015632808134024, 0.7556687530067955 ], [ -0.02728463919691575, 0.11368981517755541, -1.189373310123298 ], [ -0.2536454516977695, -0.5702977041425855, 4.159502176604953 ], [ 0.010543125719708696, -0.05141497922375951, -0.13076121703396482 ] ]
[ [ 10.816067171278485, 0.9481199174073096, -1.1538152625654847 ], [ 0.9481199174073096, 7.7167246833381755, -1.6251310269490804 ], [ -1.1538152625654847, -1.6251310269490804, 14.787885560760039 ] ]
true
null
null
null
null
null
4.206071
1.663757
null
CO_5323363722154276460883980
5323363722154276460883980257814801268398913121164248741375951421310239690744280389408606510235433354682996080477811132888875252039465738985925658007058318
11243989081790778090937571794473904199540679706049774711469178456927360004771960180975712176149574915742776089675745098809648129556574330141037980110195636
[ [ 2.7892518043518066, 0, 0 ], [ 1.361580729484558, 2.4551303386688232, 0 ], [ 0.1429654210805893, -0.22065812349319458, 14.27734661102295 ] ]
[ [ 2.520550012588501, 1.2822099924087524, 9.41825008392334 ], [ 1.5989400148391724, 0.26809000968933105, 11.67240047454834 ], [ 2.807529926300049, 2.104840040206909, 6.871960163116455 ], [ 1.4231300354003906, 2.2885899543762207, 4.543079853057861 ], [ 1.6283999681472778, 2.183190107345581, 13.722800254821777 ], [ 1.5267800092697144, 0.9523699879646301, 2.0116899013519287 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.039_set.000_76" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4980763401056854400786434
4980763401056854400786434542084695603093214729885419507126865864115675804016572533538365868268953421900413450641452738132051348776060789269330869170847143
2025-04-17T18:37:27
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.270855
[ [ -0.07303246511665427, -2.1190231606919308, 0.1298468886807401 ], [ -1.1263934543436676, -0.34085371666264846, -4.571434471256106 ], [ -0.4582795377065372, -0.21709271683581355, 0.6674539783658162 ], [ -0.5118728989736877, 0.39721854332478695, -1.2713025879328843 ], [ 0.46951911027498094, -0.15695628794859467, -2.41047671063445 ], [ 0.10981940275220305, -0.22137630991245102, -1.5986256740660265 ], [ 0.938924212508093, 0.31360688227959477, 1.6880831340124904 ], [ 1.3325850290524603, -2.032219441726074, 3.5917678734521643 ], [ 2.8105899903621547, 1.2113705111229909, 2.1803139112861487 ], [ -1.1014027593340017, 2.3300627611107774, 3.19897932484908 ], [ -2.4780233772923177, 0.1242347011086271, -4.216098301058397 ], [ 0.08756789404223875, 0.7110272699805513, 2.6114910994818166 ] ]
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true
null
null
null
null
null
4.891985
2.912295
null
CO_5548096862210914284404990
5548096862210914284404990547826875497392803253394799446625118381343052127533004630675127304492772707477104021338142961797316691902391433883590556608974534
992133269544561236234287843164227707162513720819440819943890796264643506775810348303000602376555253305264686966995876078617388228803853311299214008955830
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_81" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4980017668145190613374449
4980017668145190613374449130204745830907569413057706465678922279369281142325793130546306026859261595317159748237834425304004186047940380666195279580945046
2025-04-16T15:14:02
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-94.387132
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true
null
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null
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null
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_428" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_4979572213001578756726189
4979572213001578756726189195324932192023542554207493604873095620399560209070896999649510306707680595503177352683824418608233657595836248531484532661955328
2025-04-16T21:09:01
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-61.318329
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true
null
null
null
null
null
1.004126
0.474655
null
CO_7313365745525758324909275
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.016_set.000_8" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006515373733590326835181
10065153737335903268351810883756690768607689212429567857118552691345518922753522191178367401465362774218343837844014601398968880928117798400705116316737707
2025-04-16T17:55:11
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-61.174179
[ [ -0.3321321925850867, -0.08689995980486641, 0.8830928995590464 ], [ 0.42090634367219915, 0.45969840545554247, -0.03736683679708316 ], [ -0.23578747918825904, 0.08609194111064401, 0.12755518916935316 ], [ -0.6571518214419773, 0.2673913412279881, -0.23612568337841078 ], [ 0.31730573186523453, -0.5542520024546898, -0.05850882608620747 ], [ 0.09201596922016025, 0.14294555356729816, 0.2208684215728632 ], [ 0.3248121475634612, -0.20900575710625707, 0.21176621906800483 ], [ -0.25977452716097243, -0.3793653790286071, 0.2099837959646979 ], [ -0.017960990987899453, 0.12382196907342115, -0.18207776589164254 ], [ -0.2582468199411394, 0.311493983601461, -0.260465209565447 ], [ 0.14740257437952992, -0.665496730421141, -0.5290681264617161 ], [ 0.012147734161533065, -0.006656493050107501, -0.12141640087161208 ], [ 0.37342575922112076, -0.06651739223990762, -0.21078356601070514 ], [ 0.426532085115374, 0.3248161331602744, 0.023682775081679194 ], [ -0.26879977684380024, 0.1146805272165399, 0.08225277832296717 ], [ -0.08469275146975239, 0.13725381312628163, -0.12338963014817228 ] ]
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true
null
null
null
null
null
0.947479
0.476977
null
CO_6879151943839679499623804
6879151943839679499623804786967273898833124398880363311146101653698814568650291397957367228970169894866894304952771345858495792564579730860425419037163995
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.008_set.000_96" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006595645360922584317947
10065956453609225843179472783966729374311973898745557912695726477901066266389797919013775684890409395129421119540850703687401759661069664662308764467445971
2025-04-16T17:10:46
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-41.741745
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true
null
null
null
null
null
2.066674
1.077546
null
CO_6430544688959334968502890
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_29" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006628705008399399164940
10066287050083993991649405850498852277421777304875283296944661321335090400630462349705305544085335402884590372523882623655722561359914397577615569517322569
2025-04-16T17:39:46
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-52.580815
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true
null
null
null
null
null
4.649266
1.555808
null
CO_1052225671290056537162144
10522256712900565371621449612599848450466339155761200626290630586204077801665886129815031000447867435315353010565259795996398274630164949240493063396974752
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.008_set.000_23" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006672986246456894117351
10066729862464568941173519975521626591590374801725164247847773271607249866382923263915798304750739768240715291032261254352449798461857303981625629974765630
2025-04-17T18:26:41
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-91.015732
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true
null
null
null
null
null
9.189234
1.831377
null
CO_1103883330430811312373980
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "data.004_set.000_3" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1006714831091297213590546
10067148310912972135905467733013228055838123015127553080746761739618419200292388168292376956459934315905066981061355809236193218527405822737929970843889599
2025-04-16T16:08:10
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-44.070154
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true
null
null
null
null
null
0.093968
0.050386
null
CO_6905126994023507346921329
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_797" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007051556197259064538154
10070515561972590645381542529689255232354406816736567761430268658101203625081495696098801288236475120238297302609160251399103574817473843285836558238384008
2025-04-16T17:18:18
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-51.969628
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true
null
null
null
null
null
3.272895
1.411532
null
CO_5273304431168231131640765
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.016_set.000_71" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007021925978500650847012
10070219259785006508470122537740686459171448829417928819109584579491000356771854032762635439144916704685934973002447310107546706676034152076252934380180660
2025-04-16T16:31:02
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-26.875337
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true
null
null
null
null
null
7.371015
5.142591
null
CO_1262480324017348371279907
1262480324017348371279907212922655989660772107188483270275502568857443388938342023535630126115032955292779895063325409500791397567584478446882195428684957
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[ [ 3.902400016784668, 0, 0 ], [ 0, 3.902400016784668, 0 ], [ 0, 0, 10.257920265197754 ] ]
[ [ 2.013279914855957, 3.8990299701690674, 5.666639804840088 ], [ 1.97816002368927, 2.013540029525757, 7.202869892120361 ], [ 1.8150500059127808, 1.957319974899292, 4.035319805145264 ], [ 0.02865999937057495, 3.8332300186157227, 0.9465500116348267 ], [ 3.8390800952911377, 0.04580000042915344, 4.049019813537598 ], [ 1.9234600067138672, 0.03740999847650528, 2.5887200832366943 ], [ 3.8513898849487305, 1.90556001663208, 2.581660032272339 ], [ 0.07393000274896622, 3.8688700199127197, 7.183760166168213 ], [ 2.0761799812316895, 0.09890999644994736, 8.798330307006836 ], [ 0.03626000136137009, 1.9326599836349487, 5.742350101470947 ], [ 3.8631999492645264, 1.8902699947357178, 8.82174015045166 ], [ 1.9157400131225586, 1.9318000078201294, 0.9305400252342224 ] ]
[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_18" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007054617002105211534439
10070546170021052115344394509730759833304408156219318355542016367670884220958724315828209165276567781387564372299804627494581583499238274501753099680948624
2025-04-16T18:26:34
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-44.844276
[ [ 5.216692924499512, -1.3371490240097046, 1.848201036453247 ], [ 0.8697590231895447, 0.4631060063838959, 0.8242340087890625 ], [ -0.47451698780059814, -1.4315760135650635, -0.0008619999862276018 ], [ -0.18194900453090668, -2.5220370292663574, -2.6288809776306152 ], [ -4.383813858032227, 2.917591094970703, 1.1928000450134277 ], [ 0.8450800180435181, 1.9771089553833008, 1.3258229494094849 ], [ 0.5073980093002319, 3.6006948947906494, -0.0219969991594553 ], [ -0.8023549914360046, -1.3251739740371704, 1.3554259538650513 ], [ -0.9004020094871521, -1.489601969718933, 1.943801999092102 ], [ -3.50960111618042, 1.4919079542160034, 0.48490598797798157 ], [ 2.9473350048065186, 1.2473520040512085, -1.3598519563674927 ], [ 2.1013360023498535, -1.6425009965896606, -4.158790111541748 ], [ 0.6273239850997925, -0.6631029844284058, -0.15140500664710999 ], [ -0.39411500096321106, 1.214887022972107, -1.49904203414917 ], [ -0.6043090224266052, -0.7394829988479614, -0.4137279987335205 ], [ -1.8638639450073242, -1.7620240449905396, 1.2593649625778198 ] ]
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true
null
null
null
null
null
5.693654
2.963646
null
CO_5806437747869623865225047
5806437747869623865225047182991165163016421862541240361613217990979053658998932468139706708868817759168918420621113562788496028992429294648993483354073322
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_11" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007023792905393850321062
10070237929053938503210625151503935925227247976687588283070951153211169970559311499929304995006615875352410177980341499169074515557930544807666407159877565
2025-04-16T16:33:13
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-32.409599
[ [ -1.9595500230789185, 1.9295530319213867, 0.19964900612831116 ], [ 0.17007899284362793, -0.9850280284881592, 2.3176839351654053 ], [ 2.5427820682525635, 2.8445780277252197, -0.4287939965724945 ], [ -2.5843539237976074, -3.0215909481048584, 0.9165289998054504 ], [ 1.0586910247802734, 0.2490749955177307, 0.5776150226593018 ], [ -0.6314939856529236, -1.3740559816360474, -0.4683929979801178 ], [ 0.04224900156259537, -0.4991309940814972, -0.3631420135498047 ], [ 1.8601499795913696, -1.7842390537261963, 0.09405899792909622 ], [ 0.8751699924468994, 1.1713049411773682, -0.8348760008811951 ], [ -0.4407989978790283, 1.7154779434204102, -3.122951030731201 ], [ -1.2287030220031738, -0.1982010006904602, 0.7128660082817078 ], [ 0.2957800030708313, -0.047742001712322235, 0.3997519910335541 ] ]
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true
null
null
null
null
null
4.080309
2.201789
null
CO_1161358842292495188782716
1161358842292495188782716101285960819165147673910388580135011056413284212334310713256465474632894672282983403559960088686189993227760255849449675999823162
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.026_set.000_29" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007238005755371367674923
10072380057553713676749237476729156764982725234774684721920715890731623684396025754604501364716954027009551993470557729844126231538853882481147682300853879
2025-04-16T18:44:19
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.199875
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true
null
null
null
null
null
7.860075
2.420527
null
CO_7518967600519729955596658
7518967600519729955596658809880466921250320331324732109819402465618567092669190820400022093914686897559653461705772752194269273724767492615119131730421623
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.010_set.000_26" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007296530314689151886960
10072965303146891518869608827532579157341345713846008283033713403153764478683142236952671470037465269402914614496323014790939527494505943051118282099991524
2025-04-16T19:01:13
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-22.248918
[ [ -0.04916476492780429, -0.03159281319720742, -0.5842048844833018 ], [ 0.005899886774201862, -0.011904824554060622, -0.06079745311470759 ], [ -0.008444408640346453, 0.0029940360884392067, 0.1365384281441538 ], [ -0.003087158119699132, 0.051880932836497945, 0.2892689640848678 ], [ 0.02884386696027922, 0.03644321394498409, 0.33546017383793186 ], [ 0.02595158143821241, -0.04782054558431198, -0.11626525082067965 ] ]
[ [ -1.1637366456175267, 0.5658489747837677, 0.19406787500022715 ], [ 0.5658489747837677, -1.8832867789779035, -0.0849557956903893 ], [ 0.19406787500022715, -0.0849557956903893, -1.9809719249161457 ] ]
true
null
null
null
null
null
0.587121
0.257853
null
CO_9039521535234241613955710
9039521535234241613955710407197025514083520101645368082310258671006821829659443287730700139156360796377101993616060761286612353317287793026194955331588556
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[ [ 2.8061108589172363, 0, 0 ], [ 1.3640241622924805, 2.456510066986084, 0 ], [ 0.0049196891486644745, 0.3327580988407135, 17.44350242614746 ] ]
[ [ 3.499959945678711, 2.327440023422241, 10.916099548339844 ], [ 0.3156900107860565, 0.23677000403404236, 3.833199977874756 ], [ 1.8722800016403198, 0.20361000299453735, 6.507199764251709 ], [ 1.3569400310516357, 0.9418900012969971, 15.959099769592285 ], [ 0.303710013628006, 0.7751200199127197, 13.387800216674805 ], [ 1.0175199508666992, 1.4270299673080444, 1.225100040435791 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.039_set.000_5" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007400567785514433276914
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2025-04-16T17:08:25
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-59.007536
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true
null
null
null
null
null
0.084337
0.047744
null
CO_1104013509468938944363743
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_189" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007439815977819315056470
100743981597781931505647007063109691657032617809406728547757324256674084235435360276660271497889462771831875661782110866026714528927553000124405707785089
2025-04-16T18:14:52
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-48.066907
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true
null
null
null
null
null
12.103972
2.904753
null
CO_4497247581151350606386483
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.020_set.000_9" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007338264775338881205366
1007338264775338881205366121295975505293927724975393740212625586328990223511000015046447696463789434158244210606610304706512386306879340855240514143010500
2025-04-16T20:08:38
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-31.72872
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true
null
null
null
null
null
6.501302
2.389167
null
CO_1272946213618324177388598
12729462136183241773885981556819304238095258543044922285240050756737866036285009589209094029735793885338984088528560177673587248293477867372925023804041657
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.026_set.000_55" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007337038108064337844127
10073370381080643378441277448181624516400000857158786356818045687274745224921484969351355779640396616388982329589427576429952084260677400066551021188364675
2025-04-16T19:02:01
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-50.58757
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true
null
null
null
null
null
0.937522
0.614915
null
CO_2833342035534791754098642
2833342035534791754098642024068697691406366732165941750969466883689308197855200241057550214238521552080108112073532367617300078153142556942257358442982788
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.016_set.000_22" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007518859732587072329199
10075188597325870723291995045021726024192880867164019734659368506224023055620433306110835897662145769126938493548043792040724758021729669617593430909103683
2025-04-16T21:17:28
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-44.486742
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true
null
null
null
null
null
3.134237
1.719771
null
CO_5367253511300736101171581
5367253511300736101171581748334820006534364008004950346481013354808866124593180691085300979197282354211877575660106288724580093056768606944906076369147335
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_64" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1007586742329103463846999
10075867423291034638469993260908496544734214274593773628132323442589883267464690741068305915829689301241445867308774918558673422514853532916549520738431566
2025-04-16T16:45:20
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-43.429562
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true
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null
0.228471
0.133355
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CO_8057774986816090350656814
8057774986816090350656814025365687817680055076832739505061148118385697178249193517811727153506731719205861283673685302704214703165301966567622615490652199
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_581" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007666542864291861689308
10076665428642918616893086930843406924066531587938716017809848731287623755909677504136637088859154153936882702458037201718861974649163917066365511805648261
2025-04-16T15:44:18
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
71.399086
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true
null
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null
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_141" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007604776942550855443014
10076047769425508554430144988282711075656765131312620258266300978728973506230366882071938071235627886440487454036285611910768290517067108156257876268627862
2025-04-16T19:00:55
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-30.440361
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true
null
null
null
null
null
2.169909
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null
CO_8701928182826253608712631
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.026_set.000_23" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1007672758801115382847316
10076727588011153828473164017144964278251475589215126002977036101596237016115596122374647456977044433718763552102804048791462675193410333052195196845165476
2025-04-16T16:25:12
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
29.247602
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true
null
null
null
null
null
2.091208
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CO_1242520381259594020838341
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_111" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007601186641181534613594
10076011866411815346135943924272006785364957283290265416946101435230082760170152457935556064359965981931355846857806644804168422082881742252939102868373715
2025-04-16T18:57:59
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-43.240606
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true
null
null
null
null
null
0.910364
0.358394
null
CO_2126768787888649702207872
2126768787888649702207872423754535430922780311313484105128963256219560254330956417423005839251816604617062240534173256798399147567318906779538921777121756
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[ [ 4.140387058258057, 0, 0 ], [ -0.09817352890968323, 4.133118152618408, 0 ], [ 0.01916193962097168, 0.0979207456111908, 15.00667953491211 ] ]
[ [ 1.9713300466537476, 2.290679931640625, 14.595499992370605 ], [ 0.1608700007200241, 2.2046899795532227, 6.005919933319092 ], [ 3.980560064315796, 4.139339923858643, 4.047910213470459 ], [ 4.048419952392578, 0.1674100011587143, 14.65839958190918 ], [ 1.9218699932098389, 2.147830009460449, 3.9215800762176514 ], [ 1.9083000421524048, 3.9838900566101074, 10.449199676513672 ], [ 4.082590103149414, 1.9551899433135986, 10.424699783325195 ], [ 2.2105700969696045, 0.1346299946308136, 6.180190086364746 ], [ 1.9858499765396118, 4.139050006866455, 1.7948600053787231 ], [ 0.034210000187158585, 2.0498099327087402, 1.720579981803894 ], [ 4.135540008544922, 0.08203999698162079, 8.317680358886719 ], [ 2.079400062561035, 2.1075799465179443, 8.27400016784668 ] ]
[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_25" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007607388875652481034006
10076073888756524810340060858098864970659695807471715764792398284090240141469012548924289766378177072557363380249462834497295380282677092085837522500090147
2025-04-16T19:02:16
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-18.061634
[ [ -0.3922789990901947, 0.5407009720802307, -2.4082109928131104 ], [ 0.41912299394607544, -0.560545027256012, 2.710124969482422 ], [ 0.0028359999414533377, -0.002483000047504902, -0.21352800726890564 ], [ 0.006459999829530716, -0.0020069999154657125, 0.011080999858677387 ], [ -0.2055409997701645, 0.01911200024187565, 1.27566397190094 ], [ 0.16940100491046906, 0.005222000181674957, -1.3751319646835327 ] ]
[ [ 1.5934451818466187, -0.47316786646842957, 0.34073519706726074 ], [ -0.47316786646842957, 1.7104545831680298, -1.1380164623260498 ], [ 0.34073519706726074, -1.1380164623260498, 5.551905632019043 ] ]
true
null
null
null
null
null
2.799045
1.367088
null
CO_1970584953865138884192576
1970584953865138884192576812783224335337121947335890972233540554826592301922554288558627341331788077154722922421863841616686484501058763646330653601881876
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[ [ 2.8184361457824707, 0, 0 ], [ 1.4087356328964233, 2.453246831893921, 0 ], [ -0.4635621905326843, -0.4913029968738556, 18.093603134155273 ] ]
[ [ 0.7277299761772156, 0.10824000090360641, 2.1819798946380615 ], [ 2.7852001190185547, 1.6079200506210327, 4.432400226593018 ], [ 0.4177500009536743, 0.6339600086212158, 15.50529956817627 ], [ 1.3907300233840942, 1.7157100439071655, 12.462300300598145 ], [ 2.76951003074646, 0.9734799861907959, 9.77361011505127 ], [ 0.46070000529289246, 0.9216099977493286, 7.2212300300598145 ] ]
[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.039_set.000_90" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007774507445677844551187
10077745074456778445511877294217004844499463864211858006650535840020565991433341592541252605003174019359895462567542466530138941741678253989614355357811181
2025-04-16T16:09:21
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-48.94952
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true
null
null
null
null
null
0.243355
0.143886
null
CO_5969736959993305667678988
5969736959993305667678988683463693271668448478857672365430437004739051272866792523669763922153583015808534292639391669674575901405716463572960162557648603
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_625" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007891172146890428689219
10078911721468904286892192797909148783623326840421231003075033114633153739880280157713919435469721707815753174646340346136918119677452532996947932514727432
2025-04-16T16:57:01
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-47.653096
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true
null
null
null
null
null
0.714489
0.377657
null
CO_7332336194897622138012886
7332336194897622138012886599348898793854544901140595643198787098235983798463030615153894834127198617423894108925628616948660047152903947338147506508042407
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_223" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007834407614250569594982
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2025-04-16T20:26:29
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.706177
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true
null
null
null
null
null
0.975847
0.501129
null
CO_1047717545324860153873190
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_511" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007830369333693482590581
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2025-04-16T18:54:05
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-46.738163
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true
null
null
null
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null
2.822538
1.187278
null
CO_1090612506920329570528150
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.013_set.000_0" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007801418803766276762647
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2025-04-16T16:09:45
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-49.527021
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true
null
null
null
null
null
0.014176
0.007902
null
CO_7087031987432607435428350
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_462" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1008033699915401446215205
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2025-04-17T18:06:06
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-51.146603
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true
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0.135566
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CO_1276244472932333701293646
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_133" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1008030359508564393113914
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2025-04-16T16:06:08
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-13.115194
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true
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1.728489
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CO_5458100178483441372461829
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.016_set.000_1" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007943312849588839561806
10079433128495888395618065129732379672669414196360734203777717503618094371334809867282580152744350088091239972951122020028379755756299729180195138533812018
2025-04-16T18:14:58
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-44.867234
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true
null
null
null
null
null
5.124547
1.578728
null
CO_1366588892922545536740293
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.019_set.000_5" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1007915375942685411557541
10079153759426854115575419468829150206965224997566687554560794494124630247571363799014874117997802582155690834808006646291034955918342419680526980982216214
2025-04-16T18:39:28
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-4.835352
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true
null
null
null
null
null
1.237057
0.694898
null
CO_6267115174632374882891698
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_248" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008225288339455030103611
10082252883394550301036117218286334672646774570707322321774156565424253037729915216729086994996771423449917683845960205019575408136953126342779466805874659
2025-04-16T16:33:14
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-38.389847
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true
null
null
null
null
null
6.921751
2.303432
null
CO_3079697237468318777433624
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.016_set.000_31" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008217239380554737501098
10082172393805547375010986563765323879865179601369625503570330256374267274796251522479739019237365755811667337401308698045529635751367876457930161493031089
2025-04-16T15:09:28
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-51.19632
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true
null
null
null
null
null
0.218424
0.126725
null
CO_1171950348866779512375532
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_46" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008278728030185507766581
10082787280301855077665810231240690382302628607673886585775306421901369014467538659846898871192072793987031782294001622210335987269985758409231615378563982
2025-04-16T20:44:11
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-45.117741
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true
null
null
null
null
null
3.596125
1.277006
null
CO_1110642782856886373361047
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_63" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008272005466451090108623
10082720054664510901086232743287460275324829068400544646966282289122678966102547650597077422604865900892353488249773443618414067182423207384934444346513090
2025-04-16T18:27:12
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-31.305244
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true
null
null
null
null
null
9.610772
3.468688
null
CO_8156753450305959372805383
8156753450305959372805383385361911492946114736799028742440018665399579143059402486213232919211872591626219508817114907156746943394582391910167033424980192
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.025_set.000_21" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008345705354155471517604
10083457053541554715176042320827313762380229491914961298478003278506113529636145266307257627969640980583266215875065213910384506023176904022135096843819779
2025-04-16T18:54:02
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-35.334312
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true
null
null
null
null
null
2.668388
1.509763
null
CO_1291593637649477211496769
12915936376494772114967693479473924535256687918560616056092824380524025629551285241416206764655594932812989919543736203470975288857256722616683812390908799
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[ [ 4.22760009765625, 0, 0 ], [ 0, 4.22760009765625, 0 ], [ 0, 0, 14.071080207824707 ] ]
[ [ 2.4303200244903564, 2.4146900177001953, 3.930619955062866 ], [ 3.569740056991577, 2.0940001010894775, 11.298399925231934 ], [ 4.218110084533691, 2.1684699058532715, 1.9256000518798828 ], [ 1.6007599830627441, 2.059429883956909, 13.527600288391113 ], [ 2.58243989944458, 1.7457799911499023, 8.13733959197998 ], [ 0.43953999876976013, 0.041829999536275864, 3.9701199531555176 ], [ 3.960890054702759, 4.032949924468994, 9.341469764709473 ], [ 2.387269973754883, 0.010639999993145466, 6.345930099487305 ], [ 0.07193999737501144, 1.9238699674606323, 6.078380107879639 ], [ 2.3900399208068848, 0.29649001359939575, 2.0620999336242676 ], [ 1.9523500204086304, 4.126319885253906, 11.23009967803955 ], [ 3.9898200035095215, 0.22352999448776245, 13.720999717712402 ] ]
[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.024_set.000_0" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008370669771046921128830
100837066977104692112883094882657682831260126213159934594101924786075460789066698416575438013019641203277735356488022940609582896818044373430870165896659
2025-04-17T18:06:06
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-46.17403
[ [ -0.0021269998978823423, 0.001851000008173287, -0.000009999999747378752 ], [ -0.0009590000263415277, -0.0003319999959785491, 0.001411000033840537 ], [ 0.00021300000662449747, -0.002478000009432435, -0.0017089999746531248 ], [ 0.0003859999997075647, -0.0022140000946819782, -0.0027260000351816416 ], [ 0.007079999893903732, 0.0015670000575482845, -0.0006569999968633056 ], [ -0.003120000008493662, 0.002901999978348613, 0.002615999896079302 ], [ 0.006173000205308199, -0.0023419999051839113, -0.0029039999935775995 ], [ 0.001943000010214746, 0.0024160000029951334, 0.0026140001136809587 ], [ -0.003074999898672104, -0.0015379999531432986, -0.0037640000227838755 ], [ 0.0004990000161342323, 0.000015999999959603883, -0.0003380000125616789 ], [ -0.004755999892950058, 0.0013139999937266111, 0.004352999851107597 ], [ -0.002213000087067485, -0.0009319999953731894, -0.003837000112980604 ], [ 0.0022479998879134655, 0.000846999988425523, -0.00011100000119768083 ], [ 0.0016589999431744218, 0.002406999934464693, 0.006901000160723925 ], [ -0.0035840000491589308, -0.0030499999411404133, 0.0007340000011026859 ], [ -0.0003809999907389283, -0.00045200000749900937, -0.0026660000439733267 ] ]
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true
null
null
null
null
null
0.007495
0.004304
null
CO_4693693047716014756825940
4693693047716014756825940162692104593181595627872886800376026277985755177528981454928039667993009467339193838286237568079670876363269300303224477974968641
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_222" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008547243757553730625033
1008547243757553730625033225158939461443346844322765551198174312803062227477047121261184604680729903285097271708375411138907951592160809207015744234575515
2025-04-16T17:55:53
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-47.288807
[ [ 0.16662999987602234, 0.5127760171890259, 0.299796998500824 ], [ 0.44846001267433167, 0.15166300535202026, 0.1406490057706833 ], [ -0.12966500222682953, 0.06529799848794937, -0.21609599888324738 ], [ -0.12055300176143646, -0.3132140040397644, -1.1038559675216675 ], [ -0.08618500083684921, 0.3138810098171234, 0.828561007976532 ], [ -0.41423898935317993, 0.9743949770927429, 0.29939499497413635 ], [ -0.06720399856567383, -1.0510139465332031, -0.6770340204238892 ], [ -0.015096999704837799, 0.6841890215873718, -0.1408029943704605 ], [ -0.26879799365997314, 0.09872999787330627, 0.7726659774780273 ], [ 0.1703220009803772, 0.4158729910850525, 0.29684099555015564 ], [ -0.562699019908905, -0.3199000060558319, -0.1792609989643097 ], [ -0.39640599489212036, -1.054705023765564, 0.5397080183029175 ], [ 0.15452800691127777, -0.03695699945092201, -0.07750699669122696 ], [ 0.46566998958587646, -0.26904699206352234, -0.22664600610733032 ], [ 0.7068189978599548, 0.13752399384975433, -0.6995490193367004 ], [ -0.05158400163054466, -0.3094930052757263, 0.1431339979171753 ] ]
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true
null
null
null
null
null
1.252007
0.741177
null
CO_2071390118240956643688188
207139011824095664368818891098716360145030353269413459891558280346406247093197857287504068500991715397010786288892203250889760602317515199539993782122390
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_76" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008550933640996911299232
10085509336409969112992324150776541122894989499890622435364730300550199607464625497174810952907656461993090571519600778818495675143577813329086559041087133
2025-04-16T18:08:14
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-43.928478
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true
null
null
null
null
null
2.00697
1.111042
null
CO_5050606931436504732495418
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.034_set.000_43" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008548856158252131040634
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2025-04-16T16:50:51
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-36.033821
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true
null
null
null
null
null
0.76308
0.538543
null
CO_1188092209217733004061047
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_14" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008694529909969566070600
10086945299099695660706002392794682412304276825502520216489442022515538296556013132881962585278432406389971926049272524967226845371589204022496442382366971
2025-04-16T20:32:45
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-47.460457
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true
null
null
null
null
null
1.813177
0.991201
null
CO_1097583328635160450396613
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.033_set.000_26" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008848748375086730886661
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2025-04-16T18:30:57
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-47.460962
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true
null
null
null
null
null
4.831139
1.515733
null
CO_1132064089508776083302732
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.008_set.000_98" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1008925933505033954611544
10089259335050339546115448349575629396892449782016294409223886744629967043327988846819926472117034746674279250415978671753244358539265759732995186835240542
2025-04-16T17:11:08
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-42.130141
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true
null
null
null
null
null
0.09855
0.058292
null
CO_6150706350275793790541273
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_697" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1009068060835104522894826
10090680608351045228948262309026553760380648163908778045482106124527863648224116572245798392427744021009918579060536725792186674867876689957612838964865615
2025-04-16T16:22:12
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-21.629147
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null
null
null
null
null
2.458757
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null
CO_1046627910807871223467564
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[ true, true, true ]
Au6
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79 ]
6
1
0
[ 0, 0, 0 ]
[ "data.038_set.000_83" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1009281017857237431247937
10092810178572374312479378779039306399608657590205071294381081767959732804671953639441086092883681738481476729157871082833121714227796648527946139383795650
2025-04-17T17:35:57
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-61.649244
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true
null
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0.044682
0.023781
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CO_2272600163949908433850926
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_2" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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PO_1009399817294995234197383
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2025-04-16T20:21:55
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-12.218578
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true
null
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2.218412
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_237" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1009618904024172007268231
10096189040241720072682315381018207601379297473941362925776359593548273181311244948450262774592670603389237645533410240666451494927195978385271939918645567
2025-04-16T20:40:51
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-41.386568
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true
null
null
null
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1.95372
0.90015
null
CO_1168752738877276393609286
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[ true, true, true ]
Au32
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
32
1
0
[ 0, 0, 0 ]
[ "deepmd_set.000_290" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1009662243953352592421344
10096622439533525924213446145511861347609331734299112768479419564152291527799030812747080429623184769494346297764573393217626554601282103898805593679324679
2025-04-16T21:44:51
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-41.200813
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true
null
null
null
null
null
5.812028
3.015133
null
CO_1750082074149143204391639
1750082074149143204391639564135992280666754564329485507535338967917091984953668989542569210865178670978652553031913537141599878573823544460528805894708549
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[ true, true, true ]
Au16
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
1
0
[ 0, 0, 0 ]
[ "data.035_set.000_56" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
PO_1009676007291460989864341
10096760072914609898643415916048755695852241549268894417984529719267328569134791074193325893551299580737671881974869871407993345572411281506141681037134165
2025-04-17T18:37:27
DS_tydu7u0h0hhz_0
1
VASP, DP-GEN
DFT-PBE-D3
-35.938297
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true
null
null
null
null
null
0.602495
0.42128
null
CO_2606839345073837534436928
2606839345073837534436928677479323544049239513838757217104782063558265239452067514867401087649486258769061529092895799526781957053623816479653039782206926
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[ true, true, true ]
Au12
Au
A
[ "Au" ]
[ 1 ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
12
1
0
[ 0, 0, 0 ]
[ "data.027_set.000_94" ]
null
data/MD/4240/MD_9985399391223336507104240.json
null
null
null
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