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PO_4538324208434341991768942 | 4538324208434341991768942468674446211370380035459501546814983991008066030273863917087573079883581398799661845278977510346834216922018282089924164608193059 | 2025-04-16T18:39:28 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.826707 | [
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PO_1053890854678548280028003 | 10538908546785482800280037783316776240302915043685619048454508336474237794723569582138046824812683944782986051159025398519911490524548914548298893895800528 | 2025-04-16T22:04:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -17.500576 | [
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PO_1053810824597136912813875 | 10538108245971369128138750541541601521568858157840680672081991899686132541525876192987447504134294732689280182439620476346574132785859258894452506131331363 | 2025-04-16T15:42:34 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.840689 | [
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PO_4553565641355357667003029 | 4553565641355357667003029647961440784069743134131454318814165175843526471588167581944678988307603402174871999846943577021185775742802565046241824940413067 | 2025-04-16T21:51:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.734028 | [
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PO_4553939814036909826288048 | 455393981403690982628804845771382570319442131354295012344559639711060787201152436934219141639224839723689744549874865132491345458575181081186103957219922 | 2025-04-16T21:27:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.883401 | [
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PO_4558468952738283315300991 | 4558468952738283315300991794369333506251096469312928779449457937873624210618098262105448171511297357236090362149835176897691794750683199642028773728293462 | 2025-04-16T16:47:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.833812 | [
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PO_1055603324321139706758968 | 1055603324321139706758968257324517174373242753456187052266778892876979778066255934792849516011712087660148747254093309159901443104535763844230260096288555 | 2025-04-16T18:29:47 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.764772 | [
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PO_1054391408118300700411932 | 10543914081183007004119326544051868109921470126015660929839834437320010015697632320523547181659859412107150243974808874414016483006848095172941551091368216 | 2025-04-16T20:29:58 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.916808 | [
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PO_4560597062803394540612162 | 4560597062803394540612162341807599478521736490781225521355391386455189471744657367053270025544708848108758868323859756414904069496705684181597247136742860 | 2025-04-16T16:24:36 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.838835 | [
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PO_1055876473453922646081704 | 10558764734539226460817049327799161141191094754634437935540784986524375591822524813003941907774152070686928555015522324832117490411645606340542711140795148 | 2025-04-16T16:06:08 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.886511 | [
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PO_1056437476903141704815655 | 10564374769031417048156557724260821249315775379507500457025049519616663217386555105840835950282541526465508565767725506349876400031656013092921687413132687 | 2025-04-16T20:11:56 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.505827 | [
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PO_1057339427953432966567928 | 10573394279534329665679283286423760236958398558850472861020604376255165482577393458104616190560534782413393456157540562719318824654515877791204228357338061 | 2025-04-16T16:22:41 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.84951 | [
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PO_1057447028080602628122884 | 10574470280806026281228840549588398381856544665862788344004126850418159879257466158097343394705437892429705436950602862843268053709297043384542974385573785 | 2025-04-16T19:02:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.858413 | [
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PO_4633053087017435974304657 | 463305308701743597430465706147499775694991656678685251042198939044976435884162629796447488360847792381209376574326429159009416428512161304494269208695841 | 2025-04-16T18:45:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -16.677475 | [
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PO_4633651413449930535176726 | 4633651413449930535176726124039576357334942256366802555180403616319108705517639034316045413292217604660100235200954189800287633222268212688379148719184037 | 2025-04-16T15:43:54 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.885965 | [
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PO_4639303334258452337539802 | 4639303334258452337539802633505782171514710373184752775265333970304133557882507960112527169085337970012356140116043899380975934962572838608430978717956024 | 2025-04-16T18:03:13 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.837211 | [
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PO_4637117651502012820921114 | 4637117651502012820921114914686527893005941169115556087977614224611966619044571943425852415717639284261559231463643061779719245257188603330349731579271601 | 2025-04-16T16:28:54 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -17.315339 | [
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PO_4637203820773119634678356 | 4637203820773119634678356083024921952904038830888316637693908405264464878429049038306385716529568052857327127341559800902167557748009798678336108051496379 | 2025-04-16T16:06:08 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -127.065781 | [
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PO_4640548878249112119326721 | 4640548878249112119326721882380825183590201994711204471600149141732206274640874119801583039645668267533128601016630589076645494384605912790861550564326525 | 2025-04-16T20:22:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.508013 | [
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PO_4642535043654326902219499 | 4642535043654326902219499462623794105068482394143824926824033106784846952165812686423211846982944800393193318351881732121196044707220657503350294795011362 | 2025-04-16T21:43:16 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -575.523327 | [
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PO_4658502164132607243669793 | 4658502164132607243669793489854453505816257784416235947378138277091050749513821701862819435441838221380896373452523592941130047723062328943340753678938102 | 2025-04-16T16:47:26 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.639241 | [
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PO_4666101315812847861626529 | 4666101315812847861626529901758584483508442369117345483915784026072370141769332000919551654625694889905402854305145274903857882700423952455061442888612746 | 2025-04-16T15:45:59 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -1,259.550928 | [
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PO_4662001426505710992530654 | 4662001426505710992530654675061030198381932774877151033982886994792997201466861928551127391612223104207172174581880122419785653622391745141015569428521620 | 2025-04-16T21:51:46 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.79805 | [
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PO_4664815198618763887975926 | 4664815198618763887975926820208051062889264110556163800781244415035722033850686559840452709690742718179081177997249753194205278994421029621477219622912969 | 2025-04-16T20:58:52 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.909443 | [
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PO_1060890069320210452216597 | 10608900693202104522165971707331367134269481029675637015972705490977050684640092360556799969462075981222808836417812121064293222731386529346618003945317660 | 2025-04-16T22:03:29 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.749225 | [
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PO_1060844622204995485565464 | 10608446222049954855654643434984590218547442254103454379902392808227378618096153939656374518003778887573119682727606653783120675006063604470312767167020720 | 2025-04-16T17:07:20 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.902412 | [
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PO_1060970495221184257758897 | 10609704952211842577588972424705606745692000996926671490754521433696122304236910968683942778411886021143023130986234094244980193086293993697476836819366827 | 2025-04-16T16:09:51 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.883875 | [
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PO_1060795343691327532484671 | 10607953436913275324846713768082949166904724324308107027958225742807451321423213736299936647254431396594138062990381089933757955350585596743668464233458341 | 2025-04-16T20:53:47 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.731072 | [
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PO_1060987301857903136877580 | 10609873018579031368775806166523616876476400196798506114079560418624067956520676965008844698188476017181490345680871185370872573234343146136936064233431348 | 2025-04-16T18:55:55 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.851675 | [
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PO_1061039456955416839001080 | 1061039456955416839001080540418646549200901555924028915673677286930269690706831531212895681836092004164499538856511857752735619030186487807126517460122516 | 2025-04-16T17:19:02 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -123.822537 | [
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PO_4670530073625315073709774 | 4670530073625315073709774567803409828229628876643172046469317468523024749476997806728157038963794263648103135068325628018598552042500274897483671530331044 | 2025-04-16T16:08:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.715853 | [
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PO_4670166140460722744179773 | 4670166140460722744179773297227838057705856484972637855644032113880830064479853111072077183096455157685917022210441058397063802138463639257726878725038386 | 2025-04-16T21:12:08 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.839124 | [
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PO_4687883467295207701770163 | 4687883467295207701770163905697817840591776442352335515579402929416338390656127543736085711154837011462488742703198003136808293943413154989820621639102094 | 2025-04-16T17:07:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.680852 | [
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PO_4686619112349548839525317 | 4686619112349548839525317627154295217270283605675151352028187545047070535157602409710999139411680256354652758529055299931798274375855001070197648753187202 | 2025-04-16T15:45:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.437379 | [
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[
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] | [
[
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] | [
true,
true,
true
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"Mo"
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42
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1,
1,
1
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"fcc"
] | null | data/MD/7298/MD_3357755460560307353637298.json | data/MD/0092/MD_3899010675055765347650092.json | null | {"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"} | {"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_1062483162767798011934920 | 10624831627677980119349201442277457905348986107588088234354384928879789142189598194988774431866186452530791133518667703713745153293151629481516981228789744 | 2025-04-16T21:13:01 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.705913 | [
[
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[
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[
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PO_1063090502894562874713548 | 10630905028945628747135485326357586832420266528557451325399856664414637639236339103935510292595987420560180894498157050043993646983261552967631459556257368 | 2025-04-16T21:22:14 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.773332 | [
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[
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PO_1063089233132728383618483 | 10630892331327283836184838060502902551081383934754388159525063088921645438472977875372795462005172013095232832612751053066004980005907250835392216389699363 | 2025-04-16T16:55:24 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.787727 | [
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[
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[
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[
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[
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] | [
true,
true,
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42,
42
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1,
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1
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"bcc_distorted"
] | 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_1022007750828556716902187 | 10220077508285567169021878493203888786800992167199743713842089422876908504560626708872155377435035281897995271517568747468364608071355608232134101690190550 | 2025-04-16T17:12:24 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.886919 | [
[
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[
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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_1022147888114946223371477 | 10221478881149462233714775498021750809345246185106162309416653265598630054258579432455839481803545759072584396971558832070008848488486758273423717754992981 | 2025-04-16T16:28:43 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.872635 | [
[
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[
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] | true | null | null | null | null | null | 0 | 0 | null | CO_9610292109486006885610543 | 9610292109486006885610543307301376712334649490941868923188473315583423460030246500442345045839202908532509784885463004996340978425699317396548761913733116 | 12352852660140225564410322888287329579321311228643382202031216543519822044455476698170528031601555659705084751715940435115691823463502474785097636129074894 | [
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[
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] | [
true,
true,
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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_1022112597063175052883265 | 10221125970631750528832657318513474999736021955291186670170792337259950646317412005538051965875397992123204249225299616039944762095435470719829483333423873 | 2025-04-16T17:32:26 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -129.011606 | [
[
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[
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[
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[
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[
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[
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