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PO_4711978014283663651788382 | 4711978014283663651788382024250887505163210082900510752144847314885559136478433934442263619588065283963527299900532106801191213176544969305875400185031429 | 2025-04-16T16:30:52 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.868844 | [
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PO_1021358442255210859622331 | 1021358442255210859622331216923559118696441963887559308018131090146454616832662287715894354336091821275428041440028542014254215862639423297566103222108930 | 2025-04-16T19:00:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.639577 | [
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PO_4702199838547825550374612 | 470219983854782555037461235396805863063907014110797745676957347961837484489369550300702245924513576535316960669861887371362524588373829714877453564218511 | 2025-04-16T18:49:16 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.803221 | [
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PO_4703148824424898218614654 | 4703148824424898218614654993704307693447204925168968576898086388151195510396099644265308136458232248771506363156667065018484239609381138390337085241021667 | 2025-04-16T21:29:37 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.854074 | [
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PO_4707213286444468493055378 | 4707213286444468493055378677120860986088180772174593787710319102883843040440987981651285438467939463358108061052521482722168859981994645632146104094637731 | 2025-04-16T21:43:16 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.671886 | [
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PO_4695114225926232195522693 | 4695114225926232195522693261681354983677609611135020534807429043902031848987429194040084914305618035896422775946645095464212682221198520535024131078856588 | 2025-04-16T20:32:44 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -19.468094 | [
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PO_4697088666511352579453820 | 4697088666511352579453820181878689005985522313231081189821638488392595335918723888042994494669825251333076411247583067158873155110867601270060197381389611 | 2025-04-16T19:56:42 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.858519 | [
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PO_4699310339657687331973732 | 4699310339657687331973732702029139168778470999547754254020474540502969642220895403274690898498059254920317060188833350482722044234843048939701449142920540 | 2025-04-16T21:56:50 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.908608 | [
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PO_4700308446357975366178598 | 4700308446357975366178598175465126557713800668456063910234030375835029046184328795704531779533739978794380177802720152671034031945179578723461244960452461 | 2025-04-16T20:48:59 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.413442 | [
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PO_4718539852467220428373916 | 4718539852467220428373916717350224732121800184229195695039018818210754520481664121517544372914778599946333962111908354371159010262130789408055457903594038 | 2025-04-16T21:12:08 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.876015 | [
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PO_4718079739599928002861772 | 4718079739599928002861772582060670937523890099339330778016676760612560912857872805687596847906088133617298891212566275770372386104371145973480771538389064 | 2025-04-16T15:44:54 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.618744 | [
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PO_4719190533029955049056496 | 4719190533029955049056496532966206885793447080863604503858358300179935012658668377407473776802336747126425502045104781210568929411311000947651610335245721 | 2025-04-16T21:14:40 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.814053 | [
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PO_4719996096664218460860815 | 4719996096664218460860815889659330202939018068593098713901750541402388626716705175084643276082587388914589378077840993304129271766370789197949258437356039 | 2025-04-16T16:06:23 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -128.173119 | [
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PO_4756019988636701614242498 | 4756019988636701614242498796062697485666226826704564316269205156093094367831788854753214107828375740709347194417496249796153747089937425581413873563111558 | 2025-04-16T18:31:36 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.872264 | [
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PO_1024062300346426242981435 | 10240623003464262429814352749501850058863659662532557339694975213046356491404920895852932329442210642951417526252671860169001471014772051642469822695299307 | 2025-04-16T15:18:43 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.835963 | [
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PO_1067052513656628253518148 | 1067052513656628253518148344193010377450539651848621418450182596236190262553002941454253869096245830705636161269517791928961755351132923848308244952991996 | 2025-04-16T15:45:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -17.394045 | [
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PO_1067024158647466005970947 | 10670241586474660059709473255877589122431648933024034937320505712544236025189769836532646099254644190032271090649350767420643484181965686943813822846055045 | 2025-04-16T16:31:02 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.73576 | [
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PO_4758700275352982125052862 | 4758700275352982125052862036764108520969341980206997954828000700773072883291972586198128933539230532533581081043045679570414149823917313966798478347758948 | 2025-04-16T15:23:10 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.846847 | [
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PO_4761384575620439906788193 | 4761384575620439906788193485282443809656549593033180630868945427187128579545008698884907231150419789492479030211163425193010774431253929182105678249475408 | 2025-04-16T20:09:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.469711 | [
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PO_4762343855135678769879164 | 4762343855135678769879164690122047655815226887082927904159076549666828075941566610873531108189651741404384840741560873467246078790733236513019760834183362 | 2025-04-16T21:28:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.855839 | [
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PO_1066601943163168218299412 | 10666019431631682182994128209037043122034128276435508037380692500292886412872025658216700205723910919587694202828090697205189691184942330212897149632401663 | 2025-04-16T16:33:13 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -562.238939 | [
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PO_1066948821339877070845141 | 1066948821339877070845141943712051782628554975675724574074501906500036567462846539010299334822821198938307424681857101945945177678033702590080586150802540 | 2025-04-16T21:12:44 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.651953 | [
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PO_4793559847804964512098244 | 4793559847804964512098244407602544576993273700954155882850847398901277191939254476000642671627381867596036601803818782440255403790242794540582817471886521 | 2025-04-16T21:13:40 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.857867 | [
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PO_4796380834324129589097452 | 4796380834324129589097452097982161793179848762517088094702876609511185503643864161548906116477092215802820770893148640979428444701268664444033313450472664 | 2025-04-16T19:04:33 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.847374 | [
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PO_1025410873212781118119146 | 10254108732127811181191461815882827482563197940954022650673619231361918398549712207482103841096322670533165261475037613993105630970846505355568553289642207 | 2025-04-16T20:19:02 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.795595 | [
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PO_1070248525686670135971322 | 1070248525686670135971322802128433546186264688880088340736328585910382738659928291471007615050286822010486025384553227097672905611136549641154496526410535 | 2025-04-16T16:08:56 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -129.685362 | [
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PO_1071071681560152026481580 | 10710716815601520264815805451081048625589635032943177405444583767954523583235240701008622662072880654121905578532866753604411239177221314364077199455739427 | 2025-04-16T21:28:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.777187 | [
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PO_5009151399413089896590180 | 5009151399413089896590180942838155665086192014220924604126784027002792270118841130001160518231996099002477649818819168045334642777997312593426277581614895 | 2025-04-16T21:51:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.671053 | [
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2.8600783064
],
[
2.88828529368,
2.80645657885,
0.0423921553864
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] | [
[
0,
0,
0
],
[
1.43418509,
1.43524844,
1.42531821
]
] | [
true,
true,
true
] | Mo2 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/7298/MD_3357755460560307353637298.json | data/MD/2770/MD_9785073725370572482662770.json | null | {"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"} | {"input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "335775546056030735363729804654857181464749744430560876069249513... |
PO_1073253043810690575172752 | 10732530438106905751727528202742641646144945100875826580068362816976621144519734621241572568485103425256896690321411393468188008611064597427100043655064232 | 2025-04-16T17:47:45 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.888593 | [
[
0,
0,
0
]
] | [
[
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0.04364604091843055,
0.014849331772261321
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[
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0.0006511923881902834,
-0.020781709037387217
],
[
0.014849331772261321,
-0.020781709037387217,
-0.02874719799430354
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] | true | null | null | null | null | null | 0 | 0 | null | CO_5392447766366995917867275 | 5392447766366995917867275619494237327117794817072785216172735670639557578781491527323284952628615577946602109624960821533547617552313043283548469813310550 | 12594923786530283549983254695186150739933235274830727151432229999620168263587398779095434054463061948523423499234127146743636012238089570724092532411503102 | [
[
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0
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[
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3.20797762423,
0
],
[
1.65994073897,
1.56065715764,
1.57861973878
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] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Mo | Mo | A | [
"Mo"
] | [
1
] | [
42
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/7298/MD_3357755460560307353637298.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "335775546056030735363729804654857181464749744430560876069249513... |
PO_1073426102917216163880475 | 10734261029172161638804757141316653834850437998879733339925352844808498983771042337161467438960597581285209230411474555280215192345333644688781777096898581 | 2025-04-16T18:21:24 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.821946 | [
[
0,
0,
0
]
] | [
[
0.13171441696269742,
0.021242054326720924,
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[
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[
-0.010984476724671767,
-0.02085834531984683,
0.00903983048560268
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_3906581557054353715908509 | 3906581557054353715908509542051678371486286663490815917684675540721415439147127016703635177719600583546188771673343020508324612643677054874891831824728873 | 2513346719784507350906072772219317102813390195539090785387583553418571158504556596469514609056947834389547367082677799427567432320405499356983033373257664 | [
[
3.35872200985,
0,
0
],
[
0.159608125132,
3.23545685936,
0
],
[
1.69685214885,
1.52469822752,
1.54296531581
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Mo | Mo | A | [
"Mo"
] | [
1
] | [
42
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/7298/MD_3357755460560307353637298.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "335775546056030735363729804654857181464749744430560876069249513... |
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