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PO_4270108227303862622592529 | 4270108227303862622592529356258486090099739006915904570942497030755843533908233674678852161693507049247359713216030776372354555666484166510623642596075204 | 2025-04-17T18:48:22 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.760678 | [
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PO_4311286618819827217944288 | 4311286618819827217944288380815249867868258105340959729965757626714975501268388018665149156061676783462230150061640573732881707650702048259532254000165244 | 2025-04-16T18:53:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.786792 | [
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PO_4316690713905079424876527 | 4316690713905079424876527196082302964303363901840135455209903828239625607715566279701797456064821357238556032791941539324847731716965291252409941601667967 | 2025-04-16T21:14:40 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.513355 | [
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PO_4310717068405203622295137 | 4310717068405203622295137222041394896999118531369813994286547521272635323423456080214822853903736328812869174804363259289425507732838697676020511530287410 | 2025-04-16T21:13:01 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -575.281431 | [
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PO_4312932601870637890600842 | 4312932601870637890600842596844138083798594703631416846234446168768000815495385873536486253715197860522655967305259515605503288554890947966704055719935536 | 2025-04-16T19:00:55 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.866691 | [
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PO_4314771507690418106394716 | 4314771507690418106394716620548593160058351863360147310597587978865699083377626290964029839267049601742941177600836266829922687651464136868374560827874924 | 2025-04-16T21:38:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.901868 | [
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PO_4319375152901717921440847 | 4319375152901717921440847404650884427370359930243552657938566752327935235449719120171051469703036821522530227384975179827861396351865161235829086162390934 | 2025-04-16T21:38:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.896504 | [
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PO_4320925468868167305294055 | 4320925468868167305294055587734082138745159519499930099571378109949381978543061435819861904434911567196148950983648498906976707457056418841753252996613627 | 2025-04-17T18:37:27 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.49802 | [
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PO_4322500434298413295367303 | 4322500434298413295367303958652854699116373700526619687525225686196072814190020733729843844376209761193975476094538430269349299732100129300996373336638573 | 2025-04-16T17:45:01 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.917077 | [
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PO_4330805763235227306013284 | 4330805763235227306013284069589490728367650344920996614636175108185476769051658562090459578438190311225084263153485378501385756298514568059210408855611151 | 2025-04-16T22:04:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.592207 | [
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PO_4337417744379850806282834 | 4337417744379850806282834240167276411812595361195989471849782705142888908074001499231857261412926984983326123117512645861078822637459405040198373178651243 | 2025-04-16T16:57:14 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -548.045417 | [
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PO_4343984738886517131005396 | 4343984738886517131005396316476000286826700625418535281702193682311842001427989412614194477507017638560768828936007602863756241606816718974706393309924282 | 2025-04-16T20:48:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -20.949286 | [
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PO_4355253464868494442426366 | 4355253464868494442426366474026747913865413412772490826033138892933936287997278551116986716285082868674789695965174806289014018218412837079987568683071235 | 2025-04-16T18:36:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.751129 | [
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PO_4357724150829933851827944 | 4357724150829933851827944187449091553368423377108842575486231276756440394718163691070978367869363340818525877738845340883301539659906036636593396810401348 | 2025-04-16T17:16:57 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.409425 | [
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PO_4359631014975486331940894 | 4359631014975486331940894274380979987910240576887177479323993514852763841710877141499024725625688206939702735495516433182785579390338858487881121386490249 | 2025-04-16T18:03:02 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.88402 | [
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PO_4347279375118096392102672 | 4347279375118096392102672789368616548277909981296996013287501157714037050743955435828063074559864578723253735759094303690167130245087763830123984760732697 | 2025-04-16T16:45:11 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.842833 | [
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PO_4347946720842654874670109 | 434794672084265487467010902070045176415235525604301027452482714227462354031155633796991064497687223541489419209477236116187494958235635519595183319063843 | 2025-04-16T20:10:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.877326 | [
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PO_4360595956551270498835797 | 4360595956551270498835797059494968525033299956345397038862358958509437446776973619327180407292629122755560990057243346397208983722676949850453220865281493 | 2025-04-16T18:56:50 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -63.402287 | [
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PO_4370127733789478098743558 | 4370127733789478098743558430827163048190023775719322386182685776065592103490521401517358754719912541069823495339448787774856934061496864972570481580201384 | 2025-04-16T15:44:21 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.888272 | [
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PO_4369323629344265165785699 | 4369323629344265165785699432635733341137126205600588228120497021366443772371971495258400373713413439775810783203580719944449506536832287291332508760874091 | 2025-04-17T18:26:41 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.777308 | [
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PO_4368375121073549619275701 | 4368375121073549619275701296546487586001843419951551600782014930168157997007325399500609607338483022372545548342574832682095162370221879478120880697842760 | 2025-04-16T21:37:17 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.716587 | [
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PO_4385621532522476127327133 | 4385621532522476127327133813460408435939925981392492582610173177578858809477423612039452420710615023215471719824953010911537397964114737307772266974601355 | 2025-04-16T18:29:47 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -20.514757 | [
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PO_4803130376449958742460152 | 4803130376449958742460152582378727908113171322773184908173177191237135342014048689957055084118978389688406810565295680110254001898067318970885588386058533 | 2025-04-16T16:01:29 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.778438 | [
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PO_4409089843103345869675051 | 4409089843103345869675051455788997015164491773286916082859559445968179368527220090895919052232975382162361745196068515937490407912456295988456582739150420 | 2025-04-16T15:44:09 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -17.411209 | [
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PO_4836321941476787493237154 | 4836321941476787493237154315961135891515658585353178254917109617271936514437440415201870551878038064828241527429205094571185388985046682542648458498915144 | 2025-04-16T21:43:16 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -20.917012 | [
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PO_4839435829352911272928458 | 4839435829352911272928458897573625608520560143588534410417769735498810445556375977838451328005672021850951262347636340899147778009523660441047782388231936 | 2025-04-16T19:00:55 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.655775 | [
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PO_4839035459361689086687415 | 483903545936168908668741590164182483590946192982810590958125309566718407211530725903101520663621326908845990279516578414184146786890123104281880278451362 | 2025-04-16T15:18:29 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -17.2204 | [
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[
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42,
42
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1
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] | 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_4860484268322194167484960 | 4860484268322194167484960165216997929490590096842068970759544805339834907834707265343857599113655526884650531720505003383869877735917108550135099487301914 | 2025-04-16T15:40:19 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.907192 | [
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PO_4864052514156206457145020 | 4864052514156206457145020351314013265860300637724259872522606404442533769617890796159713582653722224209584157348806552260311526833059591977482268256246986 | 2025-04-16T16:44:56 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.783197 | [
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42
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1
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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_4862593622074247820483316 | 4862593622074247820483316663954782348236583027622417788527218729310439813898648934824394970441111452337396836097589902599491917713858026654277636117047378 | 2025-04-16T17:55:53 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.833628 | [
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[
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true,
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42
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1
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PO_4848317795523276446883754 | 4848317795523276446883754232823306555250877623116183947625738102156399032636224902144993609496976805885606088636267167818923275083767035445150020987071814 | 2025-04-16T21:43:16 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.803049 | [
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[
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true,
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42
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PO_4853780236510579191435136 | 4853780236510579191435136724658328435462331083435649869866917193845859513375435081993297620037017211028967102944662711438388755905090527073244931237900138 | 2025-04-16T18:09:14 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.906648 | [
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PO_4854009174979978345036654 | 4854009174979978345036654147695861040238940119876147746668774949802747076363394997771176938856486155931333694917185026217272431519825666844505292233514401 | 2025-04-16T21:57:13 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.859479 | [
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PO_4843756705517856928807863 | 4843756705517856928807863128006196195094650238975207434823316796580298923587286379295477992893128304476970396313719871944188748313244606899271634148255776 | 2025-04-16T16:07:11 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -129.307731 | [
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PO_4863180635482592273222591 | 486318063548259227322259158623404922896547501036034501051109025096590781502827194784782612678144245206785932520021189818366771161979804726630638712880987 | 2025-04-16T15:09:28 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -1,309.49757 | [
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PO_4867588425232897736101010 | 4867588425232897736101010024452366728133082146503514586608319027657524131766906490581175718052478303714217386249257812275491573891797991152948178736480786 | 2025-04-16T17:26:14 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.825277 | [
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PO_4873705795512146444054348 | 4873705795512146444054348755884688693082250461914651291644889313986734050674330472084162812197024524168967348984232008743578439332401101981735001504130815 | 2025-04-16T18:59:53 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -128.393753 | [
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PO_4873525110776202455575632 | 4873525110776202455575632174676837702836346143724988707201161594375188242938557240248843061800526557669336947891108524587074600788066514922178273947903277 | 2025-04-16T17:19:38 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.935278 | [
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PO_4871079519260656984801614 | 4871079519260656984801614308420488090777835814583512337180173098543175075736100479213276036106386607157542619807981840927364288036907997007167276789632580 | 2025-04-16T21:22:14 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -21.258052 | [
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PO_4891354935313456815493632 | 4891354935313456815493632822146854888352676653796079966512906085147676128810243548000496606724004537780782943634956975386711544530025538097896877776673155 | 2025-04-16T20:34:49 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.868186 | [
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PO_4897198521144009332768812 | 4897198521144009332768812460293438481017399126151066134755124242147626563422550556008011426322542341611135733488495525927095490279888226375913438970780258 | 2025-04-16T16:28:54 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -9.684854 | [
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PO_4874058437892962863007982 | 4874058437892962863007982363743721278061053787951432634821778589269089470644069787502209068459452071684562668699746908191889377423794637363271027370111721 | 2025-04-16T18:31:06 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -575.404318 | [
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PO_4878061863450110982673380 | 4878061863450110982673380727146292931420490148751063778262569392925560574529973127643525911623951535533257450904119158647857450332380468130228465179059453 | 2025-04-16T18:58:19 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.82429 | [
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PO_4881491182850482527194171 | 4881491182850482527194171235963386541095591763174672631590013846452891151361840545731778762473405923562503216176041908014476828595424290776395666282152257 | 2025-04-16T16:31:58 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.514107 | [
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PO_4899856747971227745571704 | 4899856747971227745571704387333360903456097213010352611958494184118835160630767908498523314732248923838464197356949957788953539031022467548693877548073283 | 2025-04-16T17:52:39 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.856538 | [
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PO_4911778132324841049530002 | 491177813232484104953000227239532013069251709912630143251084681677016967855886911807270631012268894577531637877002562416601449999888975748712658836280525 | 2025-04-16T21:14:40 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -20.950508 | [
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PO_4910509193027384485199928 | 4910509193027384485199928801794396857161612521026055974564111914633536034150182471177833051963753755792484034937823685433245226082602091109021027277179469 | 2025-04-16T20:41:30 | DS_5aeg7va6k305_0 | 1 | VASP | DFT-PBE | -10.696499 | [
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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... |
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