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PO_5055658612689842002784789 | 5055658612689842002784789482985047057445022067209494251209131945644440642438594405222619928750141305494847486967983446769313314422974521843542177750741618 | 2025-04-16T17:29:12 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -128.518811 | [
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PO_5045230866934842451366581 | 5045230866934842451366581477488592347697383919020481922086693660258320280219140267964306310975120199812262473597191034277589359803909504699357642937286359 | 2025-04-16T16:51:20 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.882493 | [
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PO_1076736375359160621591396 | 10767363753591606215913961921391195752171554072929379773057287074355439039706547345309778099529295519143855915737659767953330277977962648064587889981273470 | 2025-04-16T19:04:44 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.42982 | [
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PO_1076719639445913818579082 | 10767196394459138185790822371201516248643027276562449242549799692731836384707631909559555100636731918172250559606520264333080682379850248345917748677223364 | 2025-04-16T17:06:23 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.883446 | [
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PO_5101103784856496221910519 | 5101103784856496221910519187077200043383511957916413656372646600148876262662661106177601524550298251635518910875357362036454702102075458197625050676206299 | 2025-04-16T18:07:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.821162 | [
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PO_5062823310221766062793940 | 5062823310221766062793940417991358458950214810192623693100222343059396124094839713287563062158624942175442279205773233321288145675494986331541553730135674 | 2025-04-16T21:51:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.839023 | [
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PO_5070976166876405746322806 | 507097616687640574632280607626813505182707377358774883006757498546465889408498000037670816666976669648031092450971724697261797948547150549754315787061194 | 2025-04-16T21:37:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -575.554127 | [
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PO_1076988934444979600081865 | 10769889344449796000818654134299396807907358627888532453067291156489337575759948881593271344514009752625382831723287830772576323097343159417442663210260996 | 2025-04-16T21:27:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.926297 | [
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PO_1076946827340390965954230 | 10769468273403909659542301959314346525641628895857260242416992499995352649432821445823510694357001121361798649756741129687544993943993445695530017194501535 | 2025-04-16T15:42:57 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.800235 | [
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PO_1029042978952828776543261 | 10290429789528287765432618904673423875953606250622342189623698787123829932933185430251242594689972205605386139288443315203691815403752752113586113058929097 | 2025-04-16T20:22:20 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.913731 | [
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PO_1029543016756285796736926 | 10295430167562857967369268764954332853420813003490894493030923783512202990247018741164352469193096937786624796108893665870590512205960996038134074348648156 | 2025-04-16T20:22:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.850258 | [
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PO_1078723455393094116025032 | 10787234553930941160250323158554645005243814029821529353683840658888072974491156408574471721106719523133849130717025388393312140320019691214788827215400366 | 2025-04-16T20:11:56 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.886562 | [
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PO_1077767408322282494226422 | 10777674083222824942264223352057041606716282599119952381089638475169680608936929398909388161381605206336816552410006176849208026073457885865466518720589946 | 2025-04-16T17:16:57 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.929539 | [
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PO_5109939489695012167155594 | 510993948969501216715559490930780049789581187026604994419604045179326382684899409435018902727718872861608808327847760716696638004404024543147044282828736 | 2025-04-16T19:49:49 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.813862 | [
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PO_5111137814772756290668399 | 5111137814772756290668399327957681697406668911492264252449868720101293534620314258956882670493860302950940996874564303424810078529787467662521654562571333 | 2025-04-16T15:45:35 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.795924 | [
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PO_5111999596951835968990989 | 5111999596951835968990989142431208632605651696429949670888357082988732695748469278548729427692362215528543579217976676546751196010439234610616840144455326 | 2025-04-16T15:45:01 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.878239 | [
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PO_5111701031935865707440661 | 5111701031935865707440661129922551302160713416563983884301118037270273369314151302915748993680392620577916175868728977141730765620401308257938436950757226 | 2025-04-16T17:41:29 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.870964 | [
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PO_5112769451961148112767456 | 5112769451961148112767456762551162969209894375053600371633850133705407594964737758515789241928055524380241297873147645167599742300713443374117836021266950 | 2025-04-16T21:14:40 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.853629 | [
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PO_5116955057768244634975488 | 5116955057768244634975488546237537516963169561287597515524935535496911673548372465066514804056037719731016771774008168654625212379101911170385676540426447 | 2025-04-16T17:43:54 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.906907 | [
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PO_5092067032984589381946950 | 5092067032984589381946950153177201570179722470667989183992664485985547592275877205914546410952506952703276658973714533375326337168241986454450366112487219 | 2025-04-16T16:28:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.904155 | [
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PO_5092582095266286963423320 | 5092582095266286963423320160423681738036952336216702485962942307737154209156813947685935007983723240385296938554565607319630658182797804220653757342882934 | 2025-04-16T19:57:22 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.869685 | [
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PO_5126419156142240522458382 | 5126419156142240522458382806346642299588695645812868073936591815820988598957888407992628217796813837970163990071666173468888411634183239995602575296723286 | 2025-04-17T18:26:41 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.73074 | [
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PO_5126262998759849870494568 | 5126262998759849870494568441147031745529200565661277041347891816796081423723010084298133205399134824148075004916094306825901868534474864824778430434175266 | 2025-04-16T21:28:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.935049 | [
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PO_5166972492956451630863181 | 5166972492956451630863181737423299236294908402127733483105924514735136210651397389856453906035068100003908843947074018571858969454317255860447809718573140 | 2025-04-17T18:37:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.279441 | [
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PO_1082311075243969456270011 | 10823110752439694562700111610415297082696242073331151676206869295959853075311459550280698232813979225060698039131938068080430931362420130417970386782614868 | 2025-04-16T21:29:37 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.873456 | [
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] | null | data/MD/7298/MD_3357755460560307353637298.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"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_1083710866333280286856727 | 10837108663332802868567274466215352971295983091659011413462497649200940825802023183007215989160126337341932050331178035110177780882456639450623391693575934 | 2025-04-16T16:07:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.41968 | [
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PO_1083978682573347154256669 | 10839786825733471542566696839389241184505294102919203968580297454251990927802117084506749231900068107938399895226316463828397853796802599792148674188916814 | 2025-04-16T18:13:42 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.813328 | [
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PO_1032461675204198823169722 | 10324616752041988231697222791200447155815511339016803651238595322703038010524297658913847612885649408722695976817452268401247859203281844794527839316883824 | 2025-04-16T21:21:56 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.836231 | [
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PO_5213901957791396841728085 | 521390195779139684172808521542707870853666024810705876402093121348843455922779540073505878863422632887535778455100045981933312069174592504311851555436390 | 2025-04-16T21:09:01 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.806633 | [
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] | 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_5224592597303875221516710 | 5224592597303875221516710561721763567556136363213445443758251054209970707401081631904364509063977835793238676646339799223385077066664073389638128328817912 | 2025-04-16T17:11:10 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.857135 | [
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PO_5189222799372109418272450 | 5189222799372109418272450067858610075023716281432512973349477867273934145640116244123879800582631808695142022238576272721123421610141216999144731342686775 | 2025-04-16T16:26:45 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.783257 | [
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PO_5189577769575851638795750 | 5189577769575851638795750100690917640974529998571219151035073911766486138540976075162477504995804383853937057500161632967731660647778800390864884573069800 | 2025-04-16T19:03:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.382464 | [
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PO_5199265931373345400102329 | 5199265931373345400102329820258327754820240281408776508614261344595702003109999868013943582813147008599728257744360130528455668518032747764350583920013399 | 2025-04-16T20:41:36 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.916352 | [
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PO_5202533071924803336735785 | 520253307192480333673578553732817781557972885032347509246938780497428157202926634265669470706324657907419898417969799763205428301600832156489208690884750 | 2025-04-16T21:27:22 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.935471 | [
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[
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"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_5198616551633343124352153 | 5198616551633343124352153662368644469687841293057374835742703373521121559956939527391181760637224102454356011497208526411965998974427890175841644395296151 | 2025-04-16T18:56:42 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.511759 | [
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PO_5208996449522109725845167 | 5208996449522109725845167678736096247163077770766536413375416610961379293690538470323309514890359055951138546425762235748825115942963167734737816384177600 | 2025-04-16T21:27:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -575.235948 | [
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[
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[
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PO_5210787169896126075737429 | 521078716989612607573742979235739530085254144472254332274883395877306489187743932250134798689849995237630104797570026091909538470064235348683631957148879 | 2025-04-16T17:08:55 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.872998 | [
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[
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42
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1,
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"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_5210443985504233654669719 | 5210443985504233654669719080580493292626284638275499683634653624371336411117492587297539082938999801808556279170533941751038046763280521118905550979269415 | 2025-04-16T17:32:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.826495 | [
[
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[
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[
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[
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] | [
[
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] | [
true,
true,
true
] | Mo | Mo | A | [
"Mo"
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1
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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_1033291758214715225874190 | 10332917582147152258741901339931228049139996094409860254302977482076517250523602316146480586685079661923226139985233392481472195014194507279774158602434030 | 2025-04-16T16:07:26 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.833854 | [
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[
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[
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[
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[
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] | [
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42
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1,
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"slice_sample"
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