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PO_1002505100650101465469252 | 10025051006501014654692525636033976270521603225245562865313114128282036818655838115807794843501135928367962597534862888090109817188723876854982052716604201 | 2025-04-25T20:51:45 | DS_xnio123pebli_0 | 1 | VASP | PBE | -76.226662 | [
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PO_1002555239102800054059375 | 10025552391028000540593759002109362694471673439059241871801000220144735171526313874860021302741228171550717483875040240850342459683831576396744188867468615 | 2025-04-25T20:51:45 | DS_xnio123pebli_0 | 1 | VASP | PBE | -57.676126 | [
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[
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true
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PO_1002530046023007279185892 | 10025300460230072791858926997224447497084370516206231327154625242884547454066741433312007913930265679086326292739808409516617288345620720729148293484561150 | 2025-04-25T21:03:37 | DS_xnio123pebli_0 | 1 | VASP | PBE | -232.139654 | [
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[
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true
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PO_1002539395156319036974723 | 10025393951563190369747230178875400568069733483611801692108551765784221355143064895922572424835832299231964966628307547024986884115108194017226931080724530 | 2025-04-25T21:09:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -105.14889 | [
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[
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[
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true
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PO_1002508864473172580338538 | 10025088644731725803385381822254331925215445786531655924174632824814310583411703528988670670302859355983885919290549762464246136585155683267116512978209072 | 2025-04-25T21:09:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -80.365422 | [
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[
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[
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true
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PO_1002547314721067006020784 | 1002547314721067006020784946523415061530020648984243785794060854531711161551791606046839309211419661084535571323900523316598648063949468269272953450876761 | 2025-04-25T21:09:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -200.637517 | [
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[
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[
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true,
true
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] | [
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PO_1002522685898105187147318 | 10025226858981051871473187605428501958548266367915560418549271409765982321835658951507358448906051241632069868610923211095811158052631865858906371311442802 | 2025-04-25T21:15:07 | DS_xnio123pebli_0 | 1 | VASP | PBE | -57.732509 | [
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[
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[
5... | [
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true,
true
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50,
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] | 16 | 2 | 3 | [
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PO_1002598098464925461263286 | 10025980984649254612632862280944661245109660184087021927387111129429085363195721597336030128911311428012792926811082798274963868909146720367584987487410758 | 2025-04-25T19:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.354045 | [
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] | [
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true
] | Se3W | Se3W | A3B | [
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74
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PO_1002564482098707693405973 | 10025644820987076934059733375868105205334394906369310301935155567893338984305532945786243679888247203641361370766608817108656208489351790154371439188428788 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.723425 | [
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[
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] | false | null | null | null | null | null | 0.906286 | 0.57209 | null | CO_8364190680496891688558302 | 8364190680496891688558302043328347328878712913271806855017008979589391773535653131446087391799185353806923689239728216065018910953727980174395410101602773 | 4381691265657522492189435842042726409262271252938147786156616656670906139730017790258184711521850928149424039636481728268818701595258157257600483116800059 | [
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[
4.7695110810... | [
true,
true,
true
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0.3333333333333333,
0.6666666666666666
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73,
73,
81,
81,
81,
81
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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PO_1002513320587218284098722 | 10025133205872182840987221034125741694224384533182306364317197882313493718217019147480073253365226996831553777863755487293807319451160240359978621989177245 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.891521 | [
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[
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[
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] | false | null | null | null | null | null | 1.133029 | 0.676883 | null | CO_1151453604728814329310052 | 11514536047288143293100526926101438653344375172910624197350820215913983026221195803038672701654760577424241844285690084056021336954168652384666144363400722 | 11280325732190773051357556163136364915968029921083699558853565171898253460445238138826876677055993136072050481880834436385055578385949318208946335406964923 | [
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[
3.3048536... | [
true,
true,
true
] | Fe3Te3 | FeTe | AB | [
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] | [
0.5,
0.5
] | [
26,
26,
26,
52,
52,
52
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/8291/MD_5315992667916982841458291.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "53159926679169828414582917273195434270303912630119790584867573170932205885902726127347626404488210262865261351301029534650562443221... |
PO_1002532393107358932351672 | 10025323931073589323516729224340327341562494413360996251155740305408298345638583317000093383427464676222888254582333814226668447085900520659858466393331636 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.372996 | [
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0
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[
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[
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0.82589388
]
] | false | null | null | null | null | null | 0.13165 | 0.087817 | null | CO_3316498212560223109990067 | 331649821256022310999006774418889385162896722565610412964050070520624344180493106900947113274989395207156354532232502186061045174701739258123287242084777 | 13205471596163431910996829251920259217903936795282657256939813289470390983991880802892564505314056163357524976070537944039038344170638879358867070076220011 | [
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0
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] | [
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true
] | CeS2 | CeS2 | A2B | [
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0.3333333333333333,
0.6666666666666666
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58,
16,
16
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1
] | [
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PO_1002541446470155978189892 | 10025414464701559781898928498808594774005512731975369700109419143562457832943349412750203896504679946101227868054996345887609496801926585782615044145042426 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -43.425207 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.006072 | 0.003342 | null | CO_7986084207733653401284541 | 7986084207733653401284541318895876572437249594355799601527557447728608417715236592037188625543442729871718565616787814315877228891408642449594980379099855 | 11514249930026868810853284273303878857236536828661929551232525769839428728847877622917091788011617696149766607077616200696998033308588040783967681291620839 | [
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[
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[
... | [
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true,
true
] | Cl6Eu2 | Cl3Eu | A3B | [
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0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
63,
63
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/8433/MD_4135514921680932394318433.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "41355149216809323943184331808609087030948654608999699966420333162726080597999375006485036760919120156927351824088795527367162694483103... |
PO_1002508766705774344579675 | 10025087667057743445796752797739075139592289503826423956822139960605147870564192169652073139498646143776104601694268527616921554549186857113837044624854851 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -234.946959 | [
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[
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[
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] | false | null | null | null | null | null | 0.062397 | 0.03474 | null | CO_1055635690000556241585001 | 10556356900005562415850019268039558531307864439468946941383451503986421428436267535699304214439305882875486623153009587167255306875333500541949098789289961 | 7576129033597661468560021878007577788663317115003255716537879295059760665265526993297105149886416805597764842329188766695937448643803007868133994222651295 | [
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[
... | [
true,
true,
true
] | Mn14N14 | MnN | AB | [
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0.5,
0.5
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25,
25,
25,
25,
25,
25,
25,
25,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5257/MD_1301650015739833034695257.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13016500157398330346952579677135394819237436499340318525212684716772884062307946767534653247546188803630456267657096435084665444507606... |
PO_1002591798445708462095044 | 10025917984457084620950445532845484457061166550038083854583797874718683576169080814499218822900301076129152833842893683221969764805911424674187113624494792 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.001867 | [
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0
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[
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0
],
[
0.00160469,
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[
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0
],
[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.002771 | 0.002568 | null | CO_2972367984717642112725024 | 2972367984717642112725024470207052232683199546729010898629330974857100825997604467439546266648870405583197807684403859891485978887031029388436018856937890 | 1794289687983624268796938893322158856477106530690969893745795499031140556980100699921333667234083861341932628968397374207135322440595154910819030941169971 | [
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[
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[
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] | [
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[
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5.004833350661969,
2.6860868650488445
... | [
true,
true,
true
] | F4K4 | FK | AB | [
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] | [
0.5,
0.5
] | [
9,
9,
9,
9,
19,
19,
19,
19
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/1464/MD_1293771470260456810261464.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12937714702604568102614641519264576355481586707462775821566302645196818534984200099674063868404349376625708120015324306589714751111416... |
PO_1002509049641163360210802 | 10025090496411633602108025100334051927076312227848701649855802253060717812411698610736810241841910985161852193238641189375898189251310426816583944932184264 | 2025-04-25T18:10:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.921683 | [
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[
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[
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],
[
0.0130438,
-0.002211... | [
[
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[
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],
[
0.00004249,
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]
] | false | null | null | null | null | null | 0.020707 | 0.016358 | null | CO_2014209392134107446442184 | 2014209392134107446442184509869854734202653506768050101278986057980910649787042012467296142104189061336998064577102605945662535247560726168623596884277281 | 3186005804027606904070363645323079075402794110539940842457741120742989500397855285734525102003539727088501614530675875930748362876742146649866546315429675 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Pb4S4 | PbS | AB | [
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] | [
0.5,
0.5
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1966/MD_4917087685140188393211966.json | null | null | null | {"input": {"ENAUG": 391.914, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "49170876851401883932119661748072516578430901537038906844587360999950188640725157105464036982725957483051207379725929636148643531927666... |
PO_1002566389238784883472719 | 10025663892387848834727193726677625892653979462275006079062124953763011078190830170899829099584850912979798507543841433388033983923744552908412572576473148 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -79.8841 | [
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[
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[
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[
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[
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[
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[
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true
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PO_1002584486382809748474101 | 10025844863828097484741017111483021166944801408473357653139464729149751608605652745816432002959927712030875219857717994353183863382537815206155144410992128 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.099984 | [
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[
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17
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PO_1002533203776984080089335 | 10025332037769840800893358767357359073342069302088507027948476957612578926812982687539974278161252584757093714101305652616419284671849669389853543526471884 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.243426 | [
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25,
25
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PO_1002516248585455970333306 | 1002516248585455970333306581163537373887715592481825681037534988014744701475766149667976944437514579751884010854228191058509627662348709228411306032660944 | 2025-04-25T18:52:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -53.502409 | [
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[
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[
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true
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1
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PO_1002681611133053180309662 | 10026816111330531803096625827978806797542550177399851724144622468161929546635270706480312462228031942720743943586393406173639442359277584745233117392577111 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -184.376814 | [
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[
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[
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true
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] | [
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PO_1002695275891510425538556 | 10026952758915104255385567042950546836614786542183943312722635601241748361711900309224219033294875952924822516538747982991717167325358824896026460290073919 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -54.578885 | [
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[
... | [
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true,
true
] | In9Te9 | InTe | AB | [
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49,
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52,
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52,
52,
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] | 18 | 2 | 3 | [
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] | [
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PO_1002627301188937151355034 | 10026273011889371513550349373408017140895959631998085005839500676482769818501258580119831499986559533511110363859198991596674710141047981891390461767955711 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -83.421081 | [
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[
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[
... | [
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true
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3
] | 18 | 2 | 3 | [
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] | [
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PO_1002662154182957940712488 | 10026621541829579407124883135840612730085049371881771946836254996363762982650750554937133370499244561395540357743098326911463850655686468985739696819931406 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.265787 | [
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[
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[
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[... | [
true,
true,
true
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0.5,
0.5
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80,
80,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16
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1,
1,
1
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PO_1002615688042614019143133 | 10026156880426140191431337293074372380508443315187761056360747810306365835307872490535181733186690431996684173930648445149116723049552236166407320177373061 | 2025-04-25T14:48:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.727916 | [
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true
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23
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PO_1002640904825416543270884 | 10026409048254165432708848018731960511605547249140432716561419002440607857240317963544000452020824363128423007567278612198498433096775747905995599307119805 | 2025-04-25T14:56:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.445159 | [
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[
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[
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] | false | null | null | null | null | null | 0.469826 | 0.248536 | null | CO_8457475359128934046837448 | 8457475359128934046837448534392293571047540297254564537201739359536299896970666554504027220051565299503861884008332211161533169798469735937125444450777953 | 1107791262156584632526287393507873629940289900524352497667242417285208097469750171013523084217059036289063243745678793594455433360556965236942971084556351 | [
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true,
true
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PO_1002632605027372126340461 | 10026326050273721263404616327202846673601142181138842301887960950710452106707507033835089027260240692076463411954303839302270192328324925746828487633009292 | 2025-04-25T15:45:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -86.390387 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.081311 | 0.047624 | null | CO_1085068117780027452179061 | 10850681177800274521790611868207301324600129519261609481113396851173511858051252375015957976925283094657252857182824630514312770258902215208589595047424712 | 10503354412651389505019454464899428783688136441027914887040972439439340709403114857092342728328272545652497248745347379566298463708040977363624361888054216 | [
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[
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true,
true
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25,
25,
25,
25,
25,
8,
8,
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8,
8,
8
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1
] | [
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] | [
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] | data/MD/3887/MD_9968774893621819045723887.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "99687748936218190457238877271567667673024769283379127839470969733133094005354513746402102278699934881748579351168717581846265200955102... |
PO_1002670020251008079328534 | 10026700202510080793285349863575303689083071003434282274474976814919846909529556865457308561679451196388278234791968621770771396259166400309823568016843089 | 2025-04-25T15:45:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.099529 | [
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[
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[
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] | false | null | null | null | null | null | 0.008598 | 0.005061 | null | CO_8686761592521701381088187 | 8686761592521701381088187689030363364413956783965457928251277270060211617869239756851683665158542227450536946153922158895692597591195937761716674975110423 | 1042727739613244017614413932628015439759331820315997329898601872204799831756211065814153794771243274772442291532828747078211396758072828230683709817447026 | [
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[
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... | [
true,
true,
true
] | Mn2S4 | MnS2 | A2B | [
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0.6666666666666666
] | [
25,
25,
16,
16,
16,
16
] | 6 | 2 | 3 | [
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1
] | [
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] | data/MD/8056/MD_1275209216696507572518056.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12752092166965075725180566639712477382027120846839524932563567134070370554120121397219509118304501312559180679282560934975185503138652... |
PO_1002699830657302177350415 | 10026998306573021773504152485954577068766029453651533467656869639788587626257742133851523679874985367625251935222393488659849467470089685080560056317508592 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -76.013025 | [
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[
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[
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],
[
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0,
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] | false | null | null | null | null | null | 0.046947 | 0.02592 | null | CO_8126298745532479550689853 | 8126298745532479550689853079301951725378276704249028668456197122560542028061967015162410196313337475266301245157066861298265401603472139138957822549261619 | 9247495659016146207658416140800048345633937124202261506958607653550222277701093920612649434767815355646620378797378208853346647587989283694613177392745440 | [
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[
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true,
true
] | Mn6S6 | MnS | AB | [
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0.5
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25,
25,
25,
25,
25,
25,
16,
16,
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16,
16,
16
] | 12 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/3216/MD_4606137878866794731243216.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "46061378788667947312432165957978917812132052194511993892532783463705135148218977187238084685754672171562388366755848315363683671558347... |
PO_1002632191606135341594379 | 10026321916061353415943793444924311652458565248850293494929773820934243323812507074565434730051928667862264243515091300141866364965232665270276591292550737 | 2025-04-25T17:12:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.769369 | [
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[
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[
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[
4.4... | [
true,
true,
true
] | Tl4W | Tl4W | A4B | [
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] | [
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0.2
] | [
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81,
81,
81,
74
] | 5 | 2 | 3 | [
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] | [
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] | [
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] | data/MD/4038/MD_5214222389430221661934038.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "521422238943022166193403824302084030391828111762763733212634138526064354220047461518914254910529010030869555730310158391418638429... |
PO_1002698906282320024603539 | 10026989062823200246035397544198697662015061368670238824878568871027613350387045313242929677593248319972834795592468993766271625089333055107310639143684120 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.084887 | [
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[
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[
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[
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],
[
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7.508705536890537,
0.6420624975019139
],
[
2.1573779175668184,
7.6586052831094635,
0.6420624975019139
],
[
4.4560303729634505,
9.806250234923462,
0.6441851553713396
],
[
4.3008206170365515,
5.3610605850765385,
0.6441851553713396
],
... | [
true,
true,
true
] | Mg4O4 | MgO | AB | [
"Mg",
"O"
] | [
0.5,
0.5
] | [
12,
12,
12,
12,
8,
8,
8,
8
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011291__trajectory_1__frame_17"
] | [
"alexandria_id:agm1000011291"
] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "30881252399032303417798261787402240952647734622262336087994459094409131238016615793271189982711644751800831616035178793476155674614283... |
PO_1002629982910492812138898 | 10026299829104928121388981152810736513706204452758027009193093058641044280528793858013326610317584605816212533129208707910901097213256182600008948449148246 | 2025-04-25T17:28:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -63.924062 | [
[
0.01705534,
-0.0044417,
-0.00835793
],
[
0.00107763,
-0.00548042,
0.00943351
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[
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0.00704152
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[
0.00178509,
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],
[
0.00469608,
0.01621191,
-0.02527822
],
[
-0.00506192,
-0.0073... | [
[
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],
[
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],
[
-0.13492171,
-0.10930572,
-0.0109747
]
] | false | null | null | null | null | null | 0.030395 | 0.020501 | null | CO_1308214449716665839491632 | 13082144497166658394916325030754549164315757195813174653476320344947782325281023279249019947117561597876061811693059649082567471482321104900960732077564577 | 1689895448908261441154338948985892839915217845676850200019548314473295930084065628762160438865625164994734164724537772120100940117745965777139015169119085 | [
[
18.71146524,
0,
0
],
[
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16.20460424,
0
],
[
0,
0,
3.4107961
]
] | [
[
7.306744190871661,
9.79140476142251,
1.2951539073886682
],
[
2.0453577499704965,
6.416756227162124,
1.274868777419255
],
[
2.994347693891534,
10.73172278147851,
2.9885794150264093
],
[
6.365201784345448,
5.472865091871205,
2.992466869881384
],
[
... | [
true,
true,
true
] | Se4Ta4 | SeTa | AB | [
"Se",
"Ta"
] | [
0.5,
0.5
] | [
34,
34,
34,
34,
73,
73,
73,
73
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011964__trajectory_0__frame_72"
] | [
"alexandria_id:agm1000011964"
] | data/MD/7841/MD_1193270737190498077077841.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 279.59375, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "119327073719049807707784184507214854457135796451216621471568175508467030035598948837429557208436156817849242138360353590061633999... |
PO_1002675958986475251344202 | 10026759589864752513442029449342608684528296166903200333671895578809111992330281352421422963270937725278436022517932642667996458394151001967044465634399358 | 2025-04-25T17:37:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.459472 | [
[
-0.00177666,
0.00251078,
0.00253132
],
[
-0.00051494,
-0.001361,
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],
[
0.00037843,
0.00010435,
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],
[
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],
[
-0.00015137,
0.00338734,
0.00040156
],
[
-0.00032057,
-0.002... | [
[
-0.65998242,
0.00356423,
-0.01108102
],
[
0.00356423,
-0.62450404,
0.04293039
],
[
-0.01108103,
0.04293039,
-0.0035116
]
] | false | null | null | null | null | null | 0.006894 | 0.004012 | null | CO_3524755662452375894240426 | 3524755662452375894240426353302729439361713110860884465709724697089598855142472423823488804892937301284121971696245505243275525397495004870639535362067719 | 2475480880811006530597859488978755709718459372692072869742521213087755015565063099793318461727578320468374748973906632060799458307287919704280841079624321 | [
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20.08148936,
0,
0
],
[
-10.04074468,
17.39107993,
0
],
[
0,
0,
4.43978099
]
] | [
[
8.109313760654135,
8.011185143871764,
2.111980730081852
],
[
1.08259811176994,
6.867914505550687,
3.68326002403015
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[
4.249832841511054,
11.62912941374775,
4.29305506344467
],
[
6.817081165972176,
6.233805992556207,
4.34196377962613
],
[
3.7049... | [
true,
true,
true
] | Au6Cl6 | AuCl | AB | [
"Au",
"Cl"
] | [
0.5,
0.5
] | [
79,
79,
79,
79,
79,
79,
17,
17,
17,
17,
17,
17
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000012205__trajectory_0__frame_54"
] | [
"alexandria_id:agm1000012205"
] | data/MD/8551/MD_1168641515149749135518551.json | null | null | null | {"input": {"ENAUG": 356.67, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "116864151514974913551855145220310325003106498269568571013371553493176496616092800272369075992842170000084674155598870560993067493469087... |
PO_1002644261610729692678641 | 10026442616107296926786414976882386311604176817029368931863342791532033728706664872582164615167181455859433602462379352907253192543947423917724065675789151 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.209434 | [
[
0.04103756,
0.06824228,
0
],
[
-0.04103756,
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0
],
[
-0.03116572,
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0
],
[
0.03116572,
0.05072588,
0
]
] | [
[
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0
],
[
0.2446416,
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0
],
[
0,
0,
-0.00885043
]
] | false | null | null | null | null | null | 0.079631 | 0.069583 | null | CO_9682369745439705368879932 | 9682369745439705368879932257694136292085224625330709541518903927445169604037020774426553134864289658088119307394935048315784746003906120076199942894606793 | 437224309150487424126792622893609656291519088568167430931964092056742550062004150593313384377672352428749812223719479161014091887872024701427888020625824 | [
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0,
0
],
[
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15.12036094,
0
],
[
0,
0,
3.16373135
]
] | [
[
5.619998834614179,
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2.04144447681148
],
[
3.1097456253858202,
5.415508927881228,
2.04144447681148
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[
4.854707968964395,
8.39621546709448,
0.45955792118457
],
[
3.8750364910356048,
6.724145472905519,
0.45955792118457
]
] | [
true,
true,
true
] | S2V2 | SV | AB | [
"S",
"V"
] | [
0.5,
0.5
] | [
16,
16,
23,
23
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013242__trajectory_0__frame_10"
] | [
"alexandria_id:agm1000013242"
] | data/MD/0627/MD_1258490081099416668890627.json | null | null | null | {"input": {"ENAUG": 526.568, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1258490081099416668890627910619843164270349982137532689075735138452568665849301742239677659409515835887403108731109007891795484136621... |
PO_1002633574290589986095906 | 10026335742905899860959069980566177468338069516578418232779618163737252812982487828529509761103402945513276656434074352334329483974892016893373519043471432 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.011747 | [
[
-0.00705857,
0.00669866,
0.0110328
],
[
0.00570222,
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[
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[
0.00150886,
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],
[
-0.00168493,
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-0.0006279
],
[
-0.00187077,
-0.00096... | [
[
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0.00170059,
0.02797911
],
[
0.00170057,
-0.52641321,
0.01423359
],
[
0.0279791,
0.01423359,
0.00842225
]
] | false | null | null | null | null | null | 0.015815 | 0.007883 | null | CO_7092425492759878403784916 | 709242549275987840378491620044443390551331023651842850356847455004759626360652440185246685590504883803525797767966349886640265896848596256720156019875405 | 10469326486876509921407408690311307491744938337033436549235619836459482751352678855317446320205681083082657331393220564560413156623112472719827405953235904 | [
[
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0,
0
],
[
-9.02594212,
15.63339033,
0
],
[
0,
0,
6.04945241
]
] | [
[
4.6043425675286045,
7.69425304493031,
5.761517047102899
],
[
4.390938336830334,
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2.722792530215207
],
[
2.83499354216391,
10.269078841971345,
4.288543502102035
],
[
6.2377588285994126,
5.393279065972822,
4.185679944201925
],
[
2... | [
true,
true,
true
] | Ce2Tl8 | CeTl4 | A4B | [
"Ce",
"Tl"
] | [
0.2,
0.8
] | [
58,
58,
81,
81,
81,
81,
81,
81,
81,
81
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000014979__trajectory_0__frame_26"
] | [
"alexandria_id:agm1000014979"
] | data/MD/0665/MD_1121692787948147074540665.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 374.875, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "112169278794814707454066593095374039112001164196520852529972535798749920827113587485921480556983547810521730046370147850201662885279... |
PO_1002641416245540766485977 | 10026414162455407664859771233985197704360275031865861474266849406623275913440302711621375647146608831463150139644235168999077871664336662892266525961610830 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -48.636364 | [
[
0.00020647,
0.00177702,
-0.00515869
],
[
0.00103301,
0.00127168,
0.00398714
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[
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[
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],
[
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0.0023356,
0.00228393
],
[
0.00246859,
-0.00077043,... | [
[
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],
[
-0.00432417,
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],
[
-0.02471672,
-0.00072743,
0.00546557
]
] | false | null | null | null | null | null | 0.014747 | 0.005018 | null | CO_5325126109648189466479697 | 5325126109648189466479697431317901199370117134609254420537722188038306232614044982369288837804750388269235028202898392668917553461379225292625553637448361 | 7509404820970791265280216788292219629886904725901926763475035964930548507689765891080545089499927237618673446435938045671605011177267103751515552990699272 | [
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[
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17.28311478,
0
],
[
0,
0,
7.51994237
]
] | [
[
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[
2.9912105979498675,
6.088993946897507,
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[
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9.342963567713468,
6.4311502180921
],
[
6.0737594774132955,
7.328031852331461,
6.518583836033852
],
[
6.... | [
true,
true,
true
] | Cl10Re2 | Cl5Re | A5B | [
"Cl",
"Re"
] | [
0.8333333333333334,
0.16666666666666666
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
75,
75
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000014955__trajectory_0__frame_70"
] | [
"alexandria_id:agm1000014955"
] | data/MD/9557/MD_2310088000224184684619557.json | null | null | null | {"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "231008800022418468461955781499772527016819627689931698285017575893739206484621301357571869033779130898277060873095685386288346785380653... |
PO_1002669709388331129464359 | 10026697093883311294643596086426822711385826346463802811253070523674912239288299566083311418591132990535307528930345423373438385360969449367626013791945241 | 2025-04-25T20:45:15 | DS_xnio123pebli_0 | 1 | VASP | PBE | -5.184593 | [
[
0.00547296,
0.01233129,
0
],
[
-0.00547296,
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0
]
] | [
[
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0
],
[
0.00224972,
-0.01281027,
0
],
[
0,
0,
0.00046768
]
] | false | null | null | null | null | null | 0.013491 | 0.013491 | null | CO_6782967580269264297101993 | 6782967580269264297101993555591354995217082406927090552590546420131354135705148788011733362433934736613152426965694762992570053236460745280900880930681326 | 1533038384832496074769619978048612767994585952239608994831780401276562359907187731413453712927946894384170314150037547558240338833565911449241949041557159 | [
[
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0,
0
],
[
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14.03447798,
0
],
[
0,
0,
13.58184784
]
] | [
[
4.529082950346822,
8.12382221183849,
6.79092392
],
[
3.5737266896531774,
5.91065576816151,
6.79092392
]
] | [
true,
true,
true
] | AsEr | AsEr | AB | [
"As",
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] | [
0.5,
0.5
] | [
33,
68
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002257__trajectory_1__frame_5"
] | [
"alexandria_id:agm1000002257"
] | data/MD/6561/MD_9696489316149032754806561.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9696489316149032754806561328763868630614618402845625891587628455179149367375861534084031988164644328136724447282855740126577278076130... |
PO_1002639005721785665327552 | 10026390057217856653275526034437287506609399636363706270787582409589388968304292115826510655029162021782969431203400695874692835743285992554858541414378426 | 2025-04-25T20:51:46 | DS_xnio123pebli_0 | 1 | VASP | PBE | -83.029081 | [
[
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0.00577463,
0.01193258
],
[
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],
[
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[
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0.00153846
],
[
0.03036823,
0.01015678,
-0.01987584
],
[
-0.00725119,
-0.0220201... | [
[
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],
[
0.18994696,
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0.00607486
],
[
0.02651057,
0.00607485,
-0.01651595
]
] | false | null | null | null | null | null | 0.038245 | 0.024946 | null | CO_4985639346156784682838167 | 4985639346156784682838167452123239541076361441814632481839734824867344143587851698821320965709140943571244136067929406084387876317136634811074713509383886 | 12812236112047199235737528849469261178477558505258229092518030105707233760963727434860674272439392395242855269122057449664882826192569615852216796540886742 | [
[
19.02310079,
0,
0
],
[
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16.47448855,
0
],
[
0,
0,
10.78656213
]
] | [
[
2.7678584033220295,
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6.532712328605923
],
[
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[
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6.8827741305574985
],
[
6.733626959179782,
5.6420085385151415,
1.1894600938242121
],
[
... | [
true,
true,
true
] | Cl18Pd8 | Cl9Pd4 | A9B4 | [
"Cl",
"Pd"
] | [
0.6923076923076923,
0.3076923076923077
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
46,
46,
46,
46,
46,
46,
46,
46
] | 26 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019538__trajectory_0__frame_12"
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PO_1002689852954196337611468 | 10026898529541963376114682501155270991014453813648817395630063918039248227662482695165361724166346922144869398841714851374668514968516433984375095455705039 | 2025-04-25T20:51:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -127.122236 | [
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PO_1002625969356395269536295 | 10026259693563952695362959347089461417918181111628504661530925026723856113662897315573023426177268139189284029106695841591358722782295361270557740589220325 | 2025-04-25T20:51:46 | DS_xnio123pebli_0 | 1 | VASP | PBE | -91.382542 | [
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PO_1002649178001335413299058 | 10026491780013354132990589093907629262310337468476003461740950538067475629247454008080418743505134355018464218549684641916939887980595648166701521843467987 | 2025-04-25T20:57:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -47.424327 | [
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PO_1002683881932166112465599 | 10026838819321661124655993216340149175320594361319813235527030011724924596291948695446131638679090037678477572235934535235652285853402391747292189261720546 | 2025-04-25T21:03:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.292014 | [
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PO_1002656906963950069889518 | 10026569069639500698895188401792911201796074982845722168977786857045140604240769558727293520325670239643537857260939305330531916847819293053422947820000929 | 2025-04-25T21:09:53 | DS_xnio123pebli_0 | 1 | VASP | PBE | -196.088075 | [
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PO_1002665762391278648894317 | 10026657623912786488943178027899711547012240807359613402114167604527151144018961095149003504680318676704277054522496937010780108308877160802340257563895425 | 2025-04-25T21:15:08 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.971924 | [
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40,
40
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PO_1002636122366243433637775 | 10026361223662434336377754137261033743270665258919127721021462046915019325725972469691935737840350669488807748692295922957167963979022592117497100730438375 | 2025-04-25T21:15:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -121.561731 | [
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[
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true,
true
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PO_1002633010816944921623769 | 10026330108169449216237699026954309976790839481854948124321509707152567411961460854186167886491616143399000396214799037271897207111428366822920764464639588 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.912476 | [
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[
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[
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true
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PO_1002635161187132436555043 | 10026351611871324365550430955055115672702520312084598995153762568453493303277362636923259848400002793933495620548847097620460144385788407419765886311952347 | 2025-04-25T19:42:28 | DS_xnio123pebli_0 | 1 | VASP | PBE | -114.156386 | [
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[
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[
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true
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] | data/MD/4681/MD_5464505888277466621084681.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 288.03625, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5464505888277466621084681371646610987606191502265992858198035085825085527258958271298559781201019535433325390594142719331584152890... |
PO_1002642087790555955516918 | 10026420877905559555169186091166426813423844368791117888182914148230591939216470425116283973987876411132462693788525193762078820264071420908718090107531060 | 2025-04-25T19:42:28 | DS_xnio123pebli_0 | 1 | VASP | PBE | -47.600654 | [
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[
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[
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[
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true,
true
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9,
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19,
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] | [
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] | data/MD/3266/MD_7978637475361401951463266.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "79786374753614019514632669012785006607172375205575539628871441126452337007165578593088496935309426827257582718269416195484197787746058... |
PO_1002627437578205879059213 | 1002627437578205879059213235706943866089688423808095063041202938969942460008760416410088746244334225043201562021181765619146036354296765207020853855949749 | 2025-04-25T16:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -12.537205 | [
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[
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] | false | null | null | null | null | null | 0.008726 | 0.006424 | null | CO_8591820865911544291171772 | 8591820865911544291171772515628141228458603254425571143422970311936158462503790093527121746795913391625904493245766126194489242031678530506866798295879273 | 8040197346499247805882692986399450070482929732782049129680982874280165493201545718353318926688392585473518470843720113939962136516360298103795710320088266 | [
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[
3.902381... | [
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true
] | Mg3P2 | Mg3P2 | A3B2 | [
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15,
15
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PO_1002675529206179880605386 | 10026755292061798806053867390519683330500876685536352852755368940842967625707094017440338207197459908329025648437732139760117182709023592533104681919232015 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.069935 | [
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[
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[
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true,
true
] | Te3Y2 | Te3Y2 | A3B2 | [
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0.4
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39,
39
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] | [
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PO_1002676581845427360358314 | 10026765818454273603583143274495742603689918850675802640873476327614123293204669576424501693361098009908523453096657433692380700529222102231778063904914685 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -65.630354 | [
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[
0.00700577,
0.00... | [
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[
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[
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] | false | null | null | null | null | null | 0.011879 | 0.008362 | null | CO_3908810608198180416794338 | 3908810608198180416794338729160274155757735121237673419643890209325659840877906781160525398100138322209484591960543005982128979151996450164823445596439722 | 296341506700065394895632619235696705981460614135558903352112144433546673731509330388230468274064985612204754073910131827439206725607910954905602364119526 | [
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... | [
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true
] | Ru4S8 | RuS2 | A2B | [
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] | data/MD/8918/MD_4130726230499524504558918.json | null | null | null | {"input": {"ENAUG": 379.033, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "41307262304995245045589187547712661318334780025804469710230433703603180523718466088675505424831249224810362841261207880095245486533701... |
PO_1002641485425980341160674 | 10026414854259803411606743700060606793072183924720708859809193024396788624065837432601997769533485008511440239098602240342627476059103567808852947541250748 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -67.252173 | [
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0
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[
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[
0.05007524,
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0
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[
0,
0,
0.03656193
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] | false | null | null | null | null | null | 0.01154 | 0.007675 | null | CO_8154892287600495455881704 | 8154892287600495455881704682605799859726581126007060638691168958545665455053842782545834354800617792644308639069263293662375908895777636935765039625431645 | 11012587210044059518049348139944080531665027082566910704494872363245776904375225502973953551580816112723897314591889565325538760417456004927239453729679192 | [
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[
6.56298488479239,
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1.248938667805959
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[
... | [
true,
true,
true
] | Mn4N4 | MnN | AB | [
"Mn",
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] | [
0.5,
0.5
] | [
25,
25,
25,
25,
7,
7,
7,
7
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/6293/MD_2692390168467434650566293.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2692390168467434650566293727223230973232507286950695715875465212084807520909023734266732484870788572423863828716835510954359291531123... |
PO_1002688026650444490534603 | 1002688026650444490534603170183894576289492681627297964307791244358513178775366217846061514316380556663008062024428851295791929434513014543589242348217386 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.897355 | [
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] | [
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[
0,
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0
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[
0,
0,
-0.90678295
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] | false | null | null | null | null | null | 0 | 0 | null | CO_7685388326086540476546406 | 7685388326086540476546406060066762865402885378064597982608409212233749100105735193590638331804808700115640887068726001413320705394843531877825950843630175 | 11332406668302937973807020034914755066043623913696381475047904254385735694468795566846455800848360070922072872632275916933073038463562321251476411359478182 | [
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[
0,
0,
7.41102039
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] | [
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3.75,
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0.5265927958889943
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[
3.75,
6.49519053,
4.232102990888994
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] | [
true,
true,
true
] | Mn2O2 | MnO | AB | [
"Mn",
"O"
] | [
0.5,
0.5
] | [
25,
25,
8,
8
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "48563154570084995716494781417967230781737077534604544018875373737319739198077051809903384512827872299078418162473676300339921421333279... |
PO_1002642167315112870861486 | 1002642167315112870861486312388856834064212351139004870331862451086542242143165704792561782354439444369225779315827036248639218034371990612237268665915870 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.835823 | [
[
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0.00372463
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[
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[
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[
0.0019091,
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[
0.00211134,
0.0190... | [
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[
0.00483145,
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0.00091039
],
[
0.00624244,
0.00091039,
0.04425686
]
] | false | null | null | null | null | null | 0.019532 | 0.011192 | null | CO_2326379234325774480909898 | 2326379234325774480909898117083954066147604036570219089911568249423973732933105675211825113472105044265704106121280117427059165770581791275252792001875512 | 7323383365855494239351156630639421522102486619874173683889179174105905240302374298966089296551624394119072535997083631278510912244454266298083596815715680 | [
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0
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[
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0
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[
0,
0,
2.73551857
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] | [
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[
1.820006881451735,
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1.146120184558461
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[
... | [
true,
true,
true
] | O4Rh2 | O2Rh | A2B | [
"O",
"Rh"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
8,
8,
8,
45,
45
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000009295"
] | data/MD/7590/MD_3378657654435855326447590.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359... |
PO_1002623951433712847103099 | 10026239514337128471030998212085860182726758329978890017130367178163883265594182398788964091540956495740243794524434192103036232345604126491032206985828395 | 2025-04-25T16:48:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -262.540858 | [
[
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[
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[
0.00869521,
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[
0.01494194,
-0.00322... | [
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],
[
-0.2461182,
0.43919675,
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] | false | null | null | null | null | null | 0.063262 | 0.028918 | null | CO_4679049979948176830780576 | 4679049979948176830780576159654936641634956865835139607727866922724152011989603907550669900735686999459804007954902179749817080156145616685472211647344388 | 7677057203924319616280453541221580994445395046882721828093247058116924653960554173020002884904196571341456021432370863366751968544960633494537413953495497 | [
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[
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[
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6.57725532
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] | [
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[
2.166895278476063,
8.097434352687607,
4.2984733301291795
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[
... | [
true,
true,
true
] | Mn18P18 | MnP | AB | [
"Mn",
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0.5,
0.5
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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25,
25,
25,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000019252"
] | data/MD/2756/MD_3944242177327010577962756.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "39442421773270105779627569036864372596532551096447450924292156575769848600708838290993132184238103837018591281490527972031906166200351... |
PO_1002649396408811229425078 | 10026493964088112294250780716658500195322309621695405415061801470199128883739133003161211425930364759618721546770170413614911724887626805264142769713029529 | 2025-04-25T16:56:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.858117 | [
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0,
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0.03097492
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[
0,
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[
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[
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[
-0.00621713,
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-0.01602725... | [
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0
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[
0,
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0.00539748
],
[
0,
0.00539757,
-0.02057555
]
] | false | null | null | null | null | null | 0.041947 | 0.039264 | null | CO_2599776756621137029033754 | 2599776756621137029033754504131768672383188925172279597447404301435043268367017999985063339720551914665412643371624058883560060072161141912495039380905271 | 9061626486708006694454134270613186853842202803680538023061593466097982768122488216611917378902367298655702202649536146170939507263801012991915203289421775 | [
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[
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0
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[
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2.9957652
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] | [
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[
2.502117615402983,
5.584723647280279,
0.738364181766012
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[
6.... | [
true,
true,
true
] | Mn2Se4 | MnSe2 | A2B | [
"Mn",
"Se"
] | [
0.3333333333333333,
0.6666666666666666
] | [
25,
25,
34,
34,
34,
34
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000010715"
] | data/MD/5321/MD_6864016535287041364185321.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "686401653528704136418532179481004916712534075315596292522788475335465012841073389232971296651346891166307149967682948810480376967... |
PO_1002681743136294480830547 | 10026817431362944808305475819967363746384226460569771422957358971333472220410923868439639604531003838461808047351223943640435187338530512528104497763652672 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -41.861273 | [
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[
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0.00058083
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[
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0.00467071,... | [
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[
0,
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0
],
[
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0,
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]
] | false | null | null | null | null | null | 0.009528 | 0.005487 | null | CO_7677600192282334449424879 | 7677600192282334449424879630398619366389222742447439413460167510957084128416414327667971100314832618810411234724438140774104055122952353117934544970383784 | 5345440726398838858510929368801189533905869952065162515445807968577050044744462916600038688225949314685966700535007404209496437721633316755940040195440733 | [
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[
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0
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[
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5.14933271
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] | [
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[
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[
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[
... | [
true,
true,
true
] | S6Yb4 | S3Yb2 | A3B2 | [
"S",
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] | [
0.6,
0.4
] | [
16,
16,
16,
16,
16,
16,
70,
70,
70,
70
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000010084"
] | data/MD/0373/MD_4348608252770390796570373.json | null | null | null | {"input": {"ENAUG": 572.871, "ENMAX": 364.735, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "434860825277039079657037359679454881074612284411870074542575656978086735513366032810400762229106914502819371589693376844657283955021... |
PO_1002681893380746635607870 | 10026818933807466356078704161815472097532432636468865404419734076212341660783872594237305065740640556199348118196298443970665110051416857271320371635255462 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -84.15016 | [
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[
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[
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[
0.03783951,
0.0248649,
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],
[
0.01854926,
-0.0160791... | [
[
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[
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],
[
0.0002542,
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]
] | false | null | null | null | null | null | 0.106074 | 0.037673 | null | CO_9606806272224428621265933 | 9606806272224428621265933175347539932463705922850832055704750156264116704889124281446059888833260778780622926448925209751562876593557371691843760956926347 | 13359116077503895854891793060302944608189743072755726393848220978741010044475035616955307669121318774068691197611135652182729057064219645269149596910023800 | [
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[
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[
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3.34782487
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] | [
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[
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3.264341868607494
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[
... | [
true,
true,
true
] | O6Sc4 | O3Sc2 | A3B2 | [
"O",
"Sc"
] | [
0.6,
0.4
] | [
8,
8,
8,
8,
8,
8,
21,
21,
21,
21
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1002691365174149838360803 | 100269136517414983836080387574323448881929050565842245084175867401396727062900285459200649767850272690040026130950400692121523568172634340157016221048724 | 2025-04-25T18:02:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.370133 | [
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[
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PO_1002655097139393543221756 | 10026550971393935432217563620150387609339596450633868430824861349097461720211629856100981692993093250524226056113915169180534375183638265512517688348973269 | 2025-04-25T18:10:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.728073 | [
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60,
15,
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PO_1002685528636153758914283 | 10026855286361537589142839337517156269208318050639432493038293868869700286853786695053963035554710065469800260485880974575070423692993039780556227690948445 | 2025-04-25T18:18:56 | DS_xnio123pebli_0 | 1 | VASP | PBE | -65.406248 | [
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PO_1002633172016858209117504 | 10026331720168582091175041957637153095738858640370310200713371661115308322609642007128506136988331639248511770610791480274345308532226914343821052205050442 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -64.698611 | [
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[
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PO_1002672887096263806321835 | 10026728870962638063218350676370804442413111938763778000331288898802982308319563162002250474875457599586897297939567887611557034532558776924615608334280883 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -80.582877 | [
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[
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[
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PO_1002613603350812379364398 | 10026136033508123793643980706453860405903721698308382521867613607365386120572376478917712344962313544765611773355575635980219425131241707880123684889055726 | 2025-04-25T18:52:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -19.259972 | [
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[
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[
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PO_1002606009331109065751638 | 10026060093311090657516381355686968514656595772260144457185825093549987854866895962829598359178087062380575645371490749973106172095467868134559509345357808 | 2025-04-25T22:21:26 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.290833 | [
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[
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[
5... | [
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PO_1002677676448203443628846 | 10026776764482034436288463488575042835446706202219704527000148008790922914636293727648426182094325827681447096473361426901854668506764168495369740921333158 | 2025-04-25T22:21:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -9.847854 | [
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28,
8,
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PO_1002662469624949437751585 | 10026624696249494377515856069857453421134009332554164488841792270960329094381204754818433407663190615109043306637268824799344762089613287777344676395985792 | 2025-04-25T22:25:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -50.125986 | [
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[
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true
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0.2
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PO_1002689166278676959685260 | 10026891662786769596852606296313593093673030719903358750720458493950207321700893477418375790300854637862454634802845129761011135582781300773724930190241018 | 2025-04-25T21:50:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -106.191624 | [
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[
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true
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PO_1002615985065710770657332 | 10026159850657107706573327710972645269693702423687502315843109552312311270978681566682926664509442295537062704536373288637191678422263794598895263305285883 | 2025-04-25T21:59:02 | DS_xnio123pebli_0 | 1 | VASP | PBE | -144.521244 | [
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[
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[
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[... | [
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true
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PO_1002671969959742495358346 | 10026719699597424953583462367086629207701246337568865225082358214789849832241726526031422911323867043137189816704456830981891701166494134110719590573841321 | 2025-04-25T21:58:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.229956 | [
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[
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] | false | null | null | null | null | null | 0.01167 | 0.008628 | null | CO_1002720357180182529219629 | 10027203571801825292196291250377100111481600013593204929025541553798726567500154068025223924934399179813506238974714457402353119994653846136558983297442724 | 8526737136038541288241090402030990490902970318471010675694673994672366767625424045504820342711942592863009874381971722588120439575566039825566649698830035 | [
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[
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true
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24,
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PO_1002690590970154733848030 | 10026905909701547338480307119368657463362457355630058416425025083838719011880448841885861412986294831551876126753415269800349301314802083909020693171182052 | 2025-04-25T22:03:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.032082 | [
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[
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[
4... | [
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true
] | I6K6 | IK | AB | [
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53,
53,
19,
19,
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19,
19,
19
] | 12 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/8334/MD_1107359373288455172078334.json | null | null | null | {"input": {"ENAUG": 427.853, "ENMAX": 324.02, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1107359373288455172078334784517814423973127933012387579915109708566898034550732206404936058716519405148065491017531618617886032235081... |
PO_1002619465540809879012498 | 10026194655408098790124985745459165874775057373102778677155724504746930533940782610357777105616385614871512825073941621568284314352773467293284989012109138 | 2025-04-25T22:08:25 | DS_xnio123pebli_0 | 1 | VASP | PBE | -95.156372 | [
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[
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0.0001978... | [
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[
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[
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... | [
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true,
true
] | S6Ta6 | STa | AB | [
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16,
16,
16,
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73,
73,
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73,
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] | 12 | 2 | 3 | [
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] | [
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PO_1002626467607964615471736 | 10026264676079646154717366651209060165517520018817813780131104466799339139185348358550496451899400898746075744746353443095845436282317001055548154766921012 | 2025-04-25T22:08:26 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.211187 | [
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[
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[
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true,
true,
true
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0.42857142857142855,
0.5714285714285714
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49,
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49,
34,
34,
34,
34
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1,
1
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PO_1002659899080008017699288 | 10026598990800080176992883364304614151129150116804907771841794745544335067538476288964449878872967771687524693097450160007149833609796299020949550760924254 | 2025-04-25T22:17:17 | DS_xnio123pebli_0 | 1 | VASP | PBE | -67.915941 | [
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[
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[
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[
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[
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true,
true,
true
] | Ba6O6 | BaO | AB | [
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0.5,
0.5
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56,
56,
56,
56,
56,
56,
8,
8,
8,
8,
8,
8
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "30881252399032303417798261787402240952647734622262336087994459094409131238016615793271189982711644751800831616035178793476155674614283... |
PO_1002693271943785412293682 | 10026932719437854122936826751144516263931882350932482433618194128638244686564532457769737601020070164645885774038228543914542057137379423023928998365327054 | 2025-04-25T21:19:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -60.542688 | [
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[
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[
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[
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true,
true,
true
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17,
17,
17,
17,
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17,
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29,
29,
29,
29,
29,
29,
29,
29,
29
] | 18 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/4652/MD_8503775098534256388644652.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8503775098534256388644652389685863185885831762860737445997787184249981368648011673864700878580824790130331553554450826420436462983... |
PO_1002604209310711245859943 | 10026042093107112458599437952673562996587018982173038216082545461893642644976950732975134883729177225941721572024311953187624811107707368782212079075510190 | 2025-04-25T21:28:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.500212 | [
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[
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0
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[
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] | false | null | null | null | null | null | 0.228812 | 0.157272 | null | CO_2420798658060347570295340 | 2420798658060347570295340172193492764799434494225448936756324093126177494821304711838964700243805051212126035072324301183101976552273175906868982397022921 | 4090649578644511844486558698429518185836467147514910377027343624314639596605811799424318885768650799930904457607833045295514553326851740911580153825564825 | [
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[
5.12212... | [
true,
true,
true
] | B3P3 | BP | AB | [
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0.5,
0.5
] | [
5,
5,
5,
15,
15,
15
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/3700/MD_6756545329818969939923700.json | null | null | null | {"input": {"ENAUG": 535.514, "ENMAX": 398.2575, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "67565453298189699399237006380767909171423344168289373284730674788294327169654346629213407105701341237817564403357495220586578699757... |
PO_1002630273323654851010225 | 10026302733236548510102254819502217577794193420321756666366190989336758939360219058124331189734483833853755286204755023321081736869494770720017896385181272 | 2025-04-25T21:28:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.589359 | [
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[
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[
0.47482036,
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[
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0
],
[
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] | false | null | null | null | null | null | 1.237607 | 0.697858 | null | CO_2188650935195784655530109 | 2188650935195784655530109982101876922545985229522690251730531906595327428422559653649920974213053968875698710566452604871650736851614662085725584470355882 | 12391242281445057607063900086347963997403667098963084484101170212241114243920902244750972861331906569206422787014542145666255225205910048210231077868683929 | [
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[
5.... | [
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true,
true
] | Ca4Cl8 | CaCl2 | A2B | [
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20,
20,
20,
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17,
17,
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17,
17,
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17
] | 12 | 2 | 3 | [
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1,
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] | [
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] | [
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] | data/MD/5313/MD_3658046316855646882515313.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "36580463168556468825153138761640655103179822611710829354476738409041762456566912688602045228414570225642492740050015614396089146665492... |
PO_1002663375560635745113363 | 10026633755606357451133632330197746469554276576328210600692674980943114010209957792616317885562398236647370319150237238234246527232355016742806140603819950 | 2025-04-25T21:28:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.218735 | [
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[
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[
0.00054904,
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[
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] | false | null | null | null | null | null | 0.048238 | 0.031653 | null | CO_8292398950376080407316245 | 8292398950376080407316245136771594864161267909483949596812472914205618798502268557813832343242109470846471486439987341413878964861735125316918152806053540 | 2360654617638278694809604450543617124498134590017065568131420299322642038973952461702600899288516504893729804440588967654522386511812791512562658926451350 | [
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[
... | [
true,
true,
true
] | Mg4S4 | MgS | AB | [
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] | [
0.5,
0.5
] | [
12,
12,
12,
12,
16,
16,
16,
16
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1718/MD_6031556190533379085511718.json | null | null | null | {"input": {"ENAUG": 458.128, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6031556190533379085511718330371439123670874204097620014922835738494110193911515855116472690701229113980544075363939445158492190380389... |
PO_1002691643519401818148512 | 10026916435194018181485127294153537598717856224895745614320522519977395496964401306857606089576929251411420593269723096102753145950178757060892879133183290 | 2025-04-25T21:28:32 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.297534 | [
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[
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] | [
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[
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],
[
0.02406842,
0.05406408,
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] | false | null | null | null | null | null | 0.141709 | 0.080543 | null | CO_1271246269034495617619035 | 12712462690344956176190356759131302346929705891977921706258211508136540449449263885228488370428943774505939851711120794730222871929196266174001118252700595 | 8948986216302423913824606621802490561317191090782854710268833214024913162356821543388691967935006022879658449452477953264578878232247043962792352671586494 | [
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[
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[
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[
... | [
true,
true,
true
] | Cl4Re | Cl4Re | A4B | [
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] | [
0.8,
0.2
] | [
17,
17,
17,
17,
75
] | 5 | 2 | 3 | [
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1
] | [
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52
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PO_1002660438497429244485505 | 10026604384974292444855053679727309084592112188341984630896528810965174053843821907183687319699278045218800179876855800773765232826418450163193046786581536 | 2025-04-25T21:37:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.460745 | [
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52,
52
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PO_1002672076139548578684534 | 1002672076139548578684534603828657133332644940598020723358259385634762242746074070037606377374299653656533111014613014576764220971025644102224966476226565 | 2025-04-25T21:37:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.690766 | [
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[
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PO_1002601192042714622776861 | 10026011920427146227768614996050399533666476887651044240260042785513059252568583366276304342697727541167974516659630218055486356787000455283107154720654096 | 2025-04-25T21:41:57 | DS_xnio123pebli_0 | 1 | VASP | PBE | -227.776022 | [
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[
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] | 28 | 2 | 3 | [
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] | [
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PO_1002646543985677068019005 | 1002646543985677068019005778266943319494789365741393087404092123215749619945564919589952471340316460278895911073481088682278352351399501744218000184363826 | 2025-04-25T21:46:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.675399 | [
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[
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true
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0.5
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24,
24,
52,
52,
52
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] | [
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PO_1002675194437963836641935 | 10026751944379638366419354352758997707037930833633480321970474112604104734720632153888501681650542698082599126620295262150558966239946907553551041163372166 | 2025-04-25T21:46:11 | DS_xnio123pebli_0 | 1 | VASP | PBE | -50.710539 | [
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[
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[
6.... | [
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true
] | Cl10Nb2 | Cl5Nb | A5B | [
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41,
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] | 12 | 2 | 3 | [
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] | [
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] | [
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] | data/MD/0317/MD_1137124206836582633360317.json | null | null | null | {"input": {"ENAUG": 356.192, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11371242068365826333603172778042846409301265173215743129336822119020178490463997996892334721090507967578952642219646481088910149886736... |
PO_1002616930149697946558020 | 10026169301496979465580205659102089124451456827943656141257148426407643557849766369914960175306999046880121068782624400195176747060685485906216345330188795 | 2025-04-25T21:50:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -10.958397 | [
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[
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] | false | null | null | null | null | null | 0.024177 | 0.014744 | null | CO_1061877746572383063813865 | 10618777465723830638138655865995523548212315117536662441972810617591791116906757921150208955343465488243270693766298253521312207058212012673648529947438051 | 10618777465723830638138655865995523548212315117536662441972810617591791116906757921150208955343465488243270693766298253521312207058212012673648529947438051 | [
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] | [
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true,
true
] | In2Te2 | InTe | AB | [
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0.5
] | [
49,
49,
52,
52
] | 4 | 2 | 3 | [
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PO_1002654638937015621878415 | 10026546389370156218784155200221819142284379400651053699376861219820509695662171193116481412594340847996330212658190749034387359352326259365127122130566090 | 2025-04-25T21:50:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -41.22099 | [
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PO_1002712688317341423229035 | 10027126883173414232290358455965788920462315219114823117262679499687422676700501729464819262204024676276111933365329450460434141472903068049382959437044487 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -54.139898 | [
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PO_1002771526641839930269811 | 10027715266418399302698115548835058813050951144810541209608015252556732715900403591094193027200814295412110816558572296625323298175413591776815012657132942 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.397271 | [
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[
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[
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-0.00949131,
0.00889568
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] | false | null | null | null | null | null | 0.006246 | 0.003264 | null | CO_2496779726726050268189410 | 2496779726726050268189410894399833834673651879113834706401675335976370377513269265306338256340098961460267314005989222202354738754978473310580645878431631 | 7124824319958633837706812407884088750749134686650204618218236986518618823134406921718812116868196269833921571519531130199245442725687391531306730744997234 | [
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0,
0
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[
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15.00005357,
0
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[
0,
0,
7.0051386
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[
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[
... | [
true,
true,
true
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0.3333333333333333,
0.6666666666666666
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8,
8,
8,
81,
81,
81,
81,
81,
81
] | 9 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018325__trajectory_0__frame_135"
] | [
"alexandria_id:agm1000018325"
] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "48563154570084995716494781417967230781737077534604544018875373737319739198077051809903384512827872299078418162473676300339921421333279... |
PO_1002768944521984106134653 | 10027689445219841061346538800304284727594405636094782412294377822572322590565143887779589028552427257568741721664289147980894508891820868287503792887650694 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -121.910506 | [
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[
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[
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-0.00445849
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[
0.00119179,
-0.0... | [
[
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[
-0.00706277,
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0.00184613
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[
-0.0134982,
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-0.00937934
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[
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0
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[
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[
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[
... | [
true,
true,
true
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"N",
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0.5,
0.5
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7,
7,
7,
7,
7,
7,
7,
7,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018206__trajectory_0__frame_67"
] | [
"alexandria_id:agm1000018206"
] | data/MD/0114/MD_6403666390657652345430114.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "64036663906576523454301141057689391515262384215851132632609288442204671766869142191127845104458082516051900710908234284401547979467948... |
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