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PO_4884273950743493072965236 | 4884273950743493072965236987480506971671448356588768794389587764113885279699700955423938191145789648274717096784908590638418313232811938557006039932157388 | 2025-04-16T21:51:46 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -45.411461 | [
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PO_4884257126952529725708602 | 4884257126952529725708602175525419633102557310152480274545710396848721291836159666423153817483426737867706301322878904892344244249691279762176929974435010 | 2025-04-16T16:33:20 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -51.167847 | [
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PO_4884779848534934489240521 | 4884779848534934489240521569511351640013387519512580705476517973873310307578453323364098655929470461575375192390932332685996870946515479443784799083665855 | 2025-04-16T21:13:01 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -34.174866 | [
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"data.027_set.000_48"
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PO_4886043137181405837367707 | 4886043137181405837367707863693281148247743154043244388440797164282308034201488959231427262488404430036697418681244128800161072914028437945852252182864841 | 2025-04-16T16:06:08 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -22.729173 | [
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79,
79,
79,
79
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0,
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"data.036_set.000_32"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4887402298617555036594313 | 488740229861755503659431341259241819015447274607245306844091550052776233827048423865836331174352433616372495812382920568643256213289191186300893126036731 | 2025-04-16T21:13:40 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -61.820201 | [
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PO_4887929470597503849839178 | 4887929470597503849839178278723290490357267435408171873832890492883252788458580763534994388073151297885772547177823215631306055980451430593815251287583153 | 2025-04-16T21:57:13 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -96.738182 | [
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PO_4888070899500796297069424 | 4888070899500796297069424418362289666316721029919538100979337244467956132116259911807995789023691662793535279242872927435467044074151877335272571214487482 | 2025-04-16T20:03:41 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -56.087075 | [
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79,
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PO_4888604960849047435957078 | 4888604960849047435957078923198146185308468028391150020147399262949087949061152133415629876316734551432545594557551887223477399659944911611264006171806981 | 2025-04-16T17:11:55 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -40.548125 | [
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PO_4888327180404100728078317 | 488832718040410072807831748978703408195898623149102827894885716235356960237779448824286208696785131304276258231356136655637094269879721747597649963823110 | 2025-04-16T15:42:40 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -18.105219 | [
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... | [
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1
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79,
79,
79,
79,
79,
79
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0,
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0
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PO_4889151088481940817118738 | 4889151088481940817118738374100132767423696563360609322011100037077205018230705302929318700515757241872690308662766772367160425171369689268816988763224036 | 2025-04-16T19:01:02 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -41.390264 | [
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[... | [
true,
true,
true
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1
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 1 | 0 | [
0,
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"data.025_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_4889403565020692326185643 | 4889403565020692326185643925585687795340709130250162119610454267135204040036705935815582490781467426640910865590100660234150991111095275044965152928599905 | 2025-04-16T20:59:49 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -57.658855 | [
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true,
true
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1
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
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"data.017_set.000_41"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4875062829918716967899401 | 4875062829918716967899401113749438232204142785156861976831154624366499345813298212490595448464904089173563315186305583256418932751464584697488112045171052 | 2025-04-16T21:13:01 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -45.054854 | [
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... | [
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true,
true
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1
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
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0,
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"data.025_set.000_20"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4874801190835659260468272 | 4874801190835659260468272146328067760885420205783727703047688898979096701870985438429131570522490490646551252191604149992076321164611826046610074376281154 | 2025-04-16T21:27:46 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -32.931877 | [
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[
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[
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true
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1
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79,
79,
79,
79,
79,
79,
79,
79,
79
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PO_4874682600875524550149541 | 487468260087552455014954192241491383814814823791711691152732237174117699806599238227105763834874942990249418509706644889559545181228314630292741713450817 | 2025-04-16T17:44:41 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -50.549145 | [
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0,
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PO_4905351810705618543653381 | 4905351810705618543653381797835470139286861093507268684536512983379389025825590068411276655791170410275044901070443016169095610842178922294555320378456412 | 2025-04-16T15:45:08 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -36.536367 | [
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79,
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PO_4899621498267806257031709 | 4899621498267806257031709381129884826846239778285762202883451469452187036534398121979607844550116221570622576939051672208984330397908678771431429948204869 | 2025-04-16T16:20:57 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -29.277281 | [
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PO_4900531464529287414183720 | 4900531464529287414183720330529780021810332252538992704775798051915685559048144162262555407047091282530339823136992005436038897198761331611745545046262877 | 2025-04-16T16:04:01 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -29.489687 | [
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[
2.1197071075439453,
0.2744010090827942,
1.6546809673309326... | [
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[
1.01047682762146,
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80.12594604492188
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] | true | null | null | null | null | null | 4.873404 | 2.875114 | null | CO_8568002730184155872529770 | 8568002730184155872529770174856811851279646066703630769966593790379056317736169549160172020921274653372030571047173882336386986257709067604821998042242877 | 4389136486479676840227786466855121447944489001477816007170326936097522162611183589167078752282249191695110458824764968922887114456165125763454535626561146 | [
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[
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[
1.8119100332260132,
3.824820041656494,
9.446459770202637
],
[... | [
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_14"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4900385235204545395357765 | 4900385235204545395357765984220251521498445224110083316599757583223418977633258398771144124664552223905676224014857677536361984342724949883788091720231844 | 2025-04-16T20:20:36 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -40.288729 | [
[
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[
0.5365758580591086,
0.5380903745319136,
0.02660462... | [
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158.99210877581368,
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[
6.364868830347231,
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],
[
-1.3395453495493181,
-1.669548612618296,
165.5136398087498
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] | true | null | null | null | null | null | 0.812531 | 0.497692 | null | CO_5378676329389184505719895 | 5378676329389184505719895001397705136771413480190860002729150800114655310349701579082801110820544059633244582102873801832255131180942978079551967148556024 | 1476132445748437199832848543477118644841588118537324675916600970760523464138035062210009239137921848225520269446412905233547091153235550168531879838469949 | [
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[
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],
[
3.8824501037597656,
0.7620099782943726,
2.1321399211883545
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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_325"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4898523341234524644344744 | 4898523341234524644344744733664403950818250470184325207502441873769262383431468211395252164625719389258236164573872820006777559156214753874908627655882030 | 2025-04-16T16:30:05 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -64.760201 | [
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[
0.18056100606918335,
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0.598375976085... | [
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[
0.018786020576953888,
289.7542724609375,
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],
[
0.036796364933252335,
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289.8101806640625
]
] | true | null | null | null | null | null | 1.372331 | 0.688622 | null | CO_1375229849108158859079899 | 1375229849108158859079899706638700938556944287563460201369363994672458339538428825345827694772633640700423203345268702527463018990308477550769341694564685 | 4256382658661918145171092345183442034976559180078342885112288006135074467137104883119041504604314420675992027076963669643131358451737263245323783989394867 | [
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[
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[
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[
1.8616399765014648,
3.7187399864196777,
1.8507100343704224
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... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
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79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_416"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4898079673871409504523320 | 4898079673871409504523320888363430738173719802801647506041560673168133626853461795400260924365872077786678105803057203758740385316246967793501233818088259 | 2025-04-16T17:19:33 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -58.11378 | [
[
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[
0.006485313981426647,
0.012161343522150005,
0... | [
[
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[
0.21539741215910263,
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[
-0.1509155467039049,
-0.18565987773307674,
-32.597161436284026
]
] | true | null | null | null | null | null | 0.043452 | 0.028203 | null | CO_9902104056407798501186891 | 9902104056407798501186891684217592758612765416101589168149281230875885420038992356193222277365682990580397766062339471837467864950012857783191331691326617 | 11096315832078083360433861379463595421292268007351948522414586237931921698435996934947441723876286598266898458382846539912226055124489476762804581802826867 | [
[
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0,
0
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[
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0
],
[
0.16260908544063568,
0.20541317760944366,
7.0652079582214355
]
] | [
[
0.0887100026011467,
7.063930034637451,
3.5336899757385254
],
[
7.057980060577393,
7.185840129852295,
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[
7.051070213317871,
3.6882500648498535,
7.060629844665527
],
[
3.524970054626465,
3.581929922103882,
3.5169100761413574
],
[
... | [
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_168"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4907751274427111744448663 | 4907751274427111744448663080000386696381145280402272859931886781502925335372975457118884488604369912512214644009310649967051679565663049527664100852797126 | 2025-04-16T19:57:30 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -44.502657 | [
[
-0.2809364968445115,
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0.9714727386023433
],
[
-0.776067449474683,
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-1.9609068629391944
],
[
1.7995221037358002,
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1.6746292280798571
],
[
0.06360922416234378,
-0.38390661238845175,
0.142147931... | [
[
16.251992270151824,
1.31133576616349,
-0.6474344703435863
],
[
1.31133576616349,
14.86251716728258,
1.2983253773854475
],
[
-0.6474344703435863,
1.2983253773854475,
16.10588007298939
]
] | true | null | null | null | null | null | 4.766999 | 2.029699 | null | CO_9248110134948635667307035 | 9248110134948635667307035285313900801496060195500830754145690332997965610362959893281282908121010310245029755020183013464907658174108421845536151051474752 | 8927417181296003134262875438307571419222449731271767375932012511825584147426879250389214555011730838156827951117342088019884764723680312696266948732680813 | [
[
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0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
13.257920265197754
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] | [
[
1.794469952583313,
2.020900011062622,
8.167030334472656
],
[
3.796639919281006,
2.023789882659912,
1.6667699813842773
],
[
3.645440101623535,
0.06802000105381012,
8.119429588317871
],
[
1.9580899477005005,
2.07207989692688,
12.498100280761719
],
[
... | [
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_63"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4911880080770448878416041 | 4911880080770448878416041099283811588722799707516825091900691018938588433553802173884905459971131229247155543726434862320361374489744820679090889614608565 | 2025-04-16T20:45:40 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | 73.509628 | [
[
4.7273640632629395,
0.6417949795722961,
0.9940999746322632
],
[
-0.09839899837970734,
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],
[
0.06935100257396698,
0.003748999908566475,
0.4159800112247467
],
[
-0.004379999823868275,
0.18777400255203247,
0.6268619... | [
[
361.4130554199219,
0.06747254729270935,
0.12069957703351974
],
[
0.06747254729270935,
58.19255828857422,
-1.9853852987289429
],
[
0.12069957703351974,
-1.9853852987289429,
25.918914794921875
]
] | true | null | null | null | null | null | 5.174097 | 1.907476 | null | CO_1093720483355721255381283 | 10937204833557212553812835460120966625226893543313524762599033674056772712708865933871831672375648035659791688966577090647474504042343492828147573393989516 | 13024810718644557571207849082902960487239761917598053033321566764103340266305115618824974032713188392315911733908839771477956611414253505627880197290317629 | [
[
2.753502130508423,
0,
0
],
[
1.4011130332946777,
2.4868602752685547,
0
],
[
-0.186682790517807,
0.0871891900897026,
11.908275604248047
]
] | [
[
2.278779983520508,
1.509179949760437,
11.726200103759766
],
[
2.1742000579833984,
0.4424799978733063,
6.77577018737793
],
[
2.1586499214172363,
2.194509983062744,
9.000920295715332
],
[
2.145469903945923,
1.896440029144287,
4.5485100746154785
],
[
... | [
true,
true,
true
] | Au6 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79
] | 6 | 1 | 0 | [
0,
0,
0
] | [
"data.038_set.000_23"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
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