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50
] | 32 | 2 | 3 | [
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1
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[
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8... | [
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true,
true
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17,
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17,
17,
17,
17
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1,
1
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[
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42,
42,
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15,
22,
45,
45,
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13,
14,
17
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0.72005... | [] | null | null | null | null | null | null | 8.730487 | 2.718359 | null | CO_8391527418498361500707027 | 8391527418498361500707027880965912311199203638573144846593513023921415645733230300707455441644631920926825130669447872933160210225250026510031380261726178 | 6132376480593158668305520209590272509047138983213511275253985489563777809104498303082856045483513051890769912032938859809006355228965939683473256724720848 | [
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[
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[
8.03220836,
2.87084934,
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true,
true,
true
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"Co",
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"F",
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"Mn",
"N",
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79,
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12,
3,
9,
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13,
17,
27,
7
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1,
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1
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[
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[
0.0114535,
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7.8859557
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[
8.32620809,
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true,
true,
true
] | Ir8Ni8Pb8Ru8 | IrNiPbRu | ABCD | [
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0.25,
0.25,
0.25,
0.25
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28,
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77,
77,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 4 | 3 | [
1,
1,
1
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0.28615325
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[
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[
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[
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0.72440124
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[
0.29115184,
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[
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[
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[
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4.70259742,
3.... | [
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true,
true
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0.875
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46,
46,
46,
46,
82,
82,
82,
82
] | 32 | 2 | 3 | [
1,
1,
1
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PO_1044441646263373798502302 | 1044441646263373798502302387830052433764393759970072780733294704331724858305142635806815374357674454317425090352209266401683962001000316987703773728078197 | 2025-04-16T20:20:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -118.377353 | [
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[
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[
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[
0.93416685,
0.2083... | [] | null | null | null | null | null | null | 6.836765 | 1.558976 | null | CO_6801936375037854499211142 | 6801936375037854499211142708507669738791407907944959975948489539108094529646165972082814186997954328346049651449116900415024979290212509662834622384763030 | 6367766585832331045499439625794727560506059786572683248213274915297008263571311176456800766703572401127570446501765565328971484726078685240701082955256311 | [
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[
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10.56821522
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[
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1.92980021,
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true,
true,
true
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"K",
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17,
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9,
8,
6,
13,
13,
13,
46,
25,
25,
20,
19,
19
] | 32 | 19 | 3 | [
1,
1,
1
] | [
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[
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[
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[
3.2106595,
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6.08195148
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[
3.42125326,
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true,
true,
true
] | C8Co8Cu8Zn8 | CCoCuZn | ABCD | [
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0.25,
0.25,
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0.25
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30,
30,
30,
30,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_1044621556704705536281643 | 10446215567047055362816439748692162762708121145651588117107406976807020947193977385361617079756066105506680193030504238826595333234309165538313294191316796 | 2025-04-16T19:57:22 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -133.48689 | [
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1.74822147
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[
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[
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[
0.22641201,
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[
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[
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8.63123914
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[
3.05641248,
4.5947499,
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true,
true,
true
] | AgBaCaCl2CrCuFFe3InLiMnNi4PdPtRh3Ru2Sc2SnTi2VZn | AgBaCaCl2CrCuFFe3InLiMnNi4PdPtRh3Ru2Sc2SnTi2VZn | A4B3C3D2E2F2G2HIJKLMNOPQRSTU | [
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"Pd",
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"Ru",
"Sc",
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25,
46,
17,
17,
47,
3,
30,
20,
29,
50,
49,
22,
22,
56
] | 32 | 21 | 3 | [
1,
1,
1
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[
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[
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[
0.51335263,
0.74110... | [] | null | null | null | null | null | null | 5.466336 | 2.828781 | null | CO_1001723965770145663731436 | 1001723965770145663731436849491970907440246270598555833062822998400133327862936183426660789389737851875800596968756932759813419647165794389149029024597233 | 8075507450050061362755432358922138367878552729281811535208541155412064318558929099289208568636904881611607912405531402508827801575760159203157851021339337 | [
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[
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[
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4.93358237
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[
2.06987678,
3.10647128,
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true,
true,
true
] | Au2Ca2Co4Cr2Cu4N2Ni2O2Pb2Sn2Ti6V2 | AuCaCo2CrCu2NNiOPbSnTi3V | A3B2C2DEFGHIJKL | [
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"Cr",
"Cu",
"N",
"Ni",
"O",
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79,
79,
7,
7,
24,
24,
50,
50,
8,
8
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1,
1,
1
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[
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[
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true,
true,
true
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0.875
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50,
50,
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50,
50,
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50,
17,
17,
17,
17
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1,
1
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[
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[
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1.6315... | [] | null | null | null | null | null | null | 2.745368 | 1.423736 | null | CO_1323714073385986924560880 | 1323714073385986924560880805858172994871539472205962074770156799253634350221705759962456343371666865835688280853396023605525669519052642014291004020494250 | 105351171339104076117151311243302537590614877243632297869389906457779415190729411406631877290024764646467348127234946527548195585664115184302724443361091 | [
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[
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[
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[
0.7415173,
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0.... | [
true,
true,
true
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"H",
"N",
"Na",
"O",
"Pb",
"Pt",
"S"
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0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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56,
8,
78,
11,
7,
82,
16,
1
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1,
1,
1
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[
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[
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[
1.96291808,
-0.61978... | [] | null | null | null | null | null | null | 7.749909 | 2.848381 | null | CO_7216709973365219343419806 | 7216709973365219343419806900821342935660521896043168469838635974184892615298257436241414930806730555467069505482402577659017613576547386244067625344395249 | 2280933398682868128624592761208005590151381562757208700431609724648578274523652852535377370287040673900094632885064445512505268529527110482558381232699701 | [
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[
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[
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[
2.02220286,
1.56489881,
7.3... | [
true,
true,
true
] | In8Na8O8Sn8 | InNaOSn | ABCD | [
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0.25,
0.25,
0.25,
0.25
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11,
11,
11,
11,
11,
11,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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6.07440251
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[
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[
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[
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[
2.18265405,
2.08370084,
-1.72364299
],
[
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-3.06... | [] | null | null | null | null | null | null | 9.225549 | 4.66277 | null | CO_1214717724803107797758652 | 12147177248031077977586524343936428249112594830936509350979600290717963277425694868124164058717781979231752683404881431361443364923272168953339291018867342 | 10920959204777350777643763959174413650255338337746970039966075908155851757320049597755261352128021730605490956027188199484664914556006677136819496744496580 | [
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[
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[
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8
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[
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[
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[
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[
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[
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7.76700032,
7.23086008
],
[
7.18175976,
7.62927384,
6.0... | [
true,
true,
true
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"H",
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"Pb",
"Pd",
"Pt",
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0.03125,
0.03125,
0.0625,
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0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
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46,
46,
50,
22,
22,
79,
45,
21,
14,
78,
1,
17,
11,
13,
13
] | 32 | 20 | 3 | [
1,
1,
1
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[
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[
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[
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[
0.39519753,
2.1360796... | [] | null | null | null | null | null | null | 5.870281 | 2.277983 | null | CO_7706260602107812142329574 | 7706260602107812142329574595178392630249755113746573622018021596093631367961852043925712764785242009704192665155300473464369274387211301502794793457623683 | 887851037926277884002224820649947170053497777026913100870534377415706268831863809500631452540696416716286706692795201383339396835599946182199565366432172 | [
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[
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[
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8.68160559
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[
3.97709611,
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... | [
true,
true,
true
] | Ca8Fe8Mo8Pb8 | CaFeMoPb | ABCD | [
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0.25,
0.25,
0.25,
0.25
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20,
20,
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42,
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82,
82,
82,
82,
82,
82,
82,
26,
26,
26,
26,
26,
26,
26,
26
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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0.8206402
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[
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-0.64... | [] | null | null | null | null | null | null | 2.183015 | 1.045613 | null | CO_5837684698912171340356589 | 5837684698912171340356589349672639751355460291181405898641502281074970764410996398581617626948090360541136692579363258069156302116045808167624363449476553 | 991254473499384185985462762085599720533695776445232246021720817481475790549052297321606918059181465407500579216266604037293384532535737403517873866853049 | [
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[
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17.6
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[
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[
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[
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[
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3.11636556,
12.01121346
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[
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... | [
true,
true,
true
] | Ca16Li16 | CaLi | AB | [
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0.5,
0.5
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20,
20,
20,
20,
20,
20,
20,
20,
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20,
20,
20,
20,
20,
20,
20,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_5507003406167420903101360 | 5507003406167420903101360411200139348123530724674995418464719352478416884767843782959300688465264405350138893444886413679984666059731324841549747689380500 | 2025-04-16T21:52:07 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.501506 | [
[
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1.45622795
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[
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[
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[
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[
1.01155975,
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],
[
0.21491481,
-0.0506... | [] | null | null | null | null | null | null | 9.375542 | 2.802688 | null | CO_4795871591782671145907055 | 4795871591782671145907055904655593300499716584931193466895080878033269776112605606883273503333881673926018220298857989804880611161380897083033697756478258 | 6721341202789982332795981016866811278724728616106458476232363706046232077151995397214692117930132210479354834724451267542502688209738146083827298223116050 | [
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[
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0
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[
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0,
8.8
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] | [
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[
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[
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[
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[
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8.42893154,
6.39255998
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[
6.66045512,
1.29492396,
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true,
true,
true
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"Ni",
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"Rh",
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0.0625,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125
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[
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true,
true
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0.03125,
0.03125,
0.03125,
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46,
8,
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47,
3,
17,
79,
16
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1,
1,
1
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[
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[
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true,
true,
true
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0.875
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42,
42
] | 32 | 2 | 3 | [
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[
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[
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0.49716... | [] | null | null | null | null | null | null | 6.685342 | 3.018399 | null | CO_2845923772794668430210499 | 2845923772794668430210499561517034999082486106988643546807574909394653874669578784420936359650251005110510418267814579550855818025783498120821501506892634 | 568562357195400235573683721539188718834707293464694977352122754294524409631152896981048846483937473152634522554442942547957284506371650634876539781480221 | [
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[
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true,
true
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0.25,
0.25,
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79,
79,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 4 | 3 | [
1,
1,
1
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PO_1045655546761868009572158 | 10456555467618680095721583250749420931571018582963454306313623716787947814558586113286439849790048580978441020959187114617795504820239805249208836245225908 | 2025-04-16T15:45:01 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -21.942029 | [
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[
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[
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-0.1... | [] | null | null | null | null | null | null | 5.029092 | 2.332109 | null | CO_6160866683936145845864171 | 6160866683936145845864171697991215103126337418278417102209160073999811860821114057350953391962001799351887508789507941572338340333175049515033425020629740 | 2493269974973746637372254776754119857183536395030898417253747583138012672431623382828432974252457863792289150162238069905871985716279154749342442532524096 | [
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[
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[
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5... | [
true,
true,
true
] | CClCuFeNiScSnTi | CClCuFeNiScSnTi | ABCDEFGH | [
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"Cu",
"Fe",
"Ni",
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"Sn",
"Ti"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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6,
50,
26,
22,
28,
17,
21
] | 8 | 8 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5494273051647942343297744 | 5494273051647942343297744690755234647744862208238462172358492208699932531044373800210294141349259750701727950405144082567340439923650364643250874564832744 | 2025-04-16T17:54:52 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -136.165415 | [
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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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2.... | [
true,
true,
true
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8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5491348755457631247733797 | 5491348755457631247733797141030187930264942659352158089068673271874039791199181813227011886267279332993359219151217409753303681990006249460985683382812961 | 2025-04-16T20:16:40 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -24.903978 | [
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[
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[
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[
0.54897459,
0.0214... | [] | null | null | null | null | null | null | 1.026676 | 0.678123 | null | CO_4927029312455799869737970 | 4927029312455799869737970983670359646420416354603799028726839733436875617753622431288400723586435722996100447095511653974189290256265234068770810272346439 | 11859554444370074192397528889153771856960000480859131225531231686542936461646941585931862466454584878105741341709417494104884042445260908181355141498463744 | [
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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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[
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7.02781077
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[
1.11733486,
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... | [
true,
true,
true
] | AlCrInMgMnSiSnTi | AlCrInMgMnSiSnTi | ABCDEFGH | [
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"Cr",
"In",
"Mg",
"Mn",
"Si",
"Sn",
"Ti"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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22,
14,
24,
50,
13,
49,
25,
12
] | 8 | 8 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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2.12943476
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[
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[
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[
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[
-0.20271752,
-0.9938267... | [] | null | null | null | null | null | null | 5.213094 | 2.064731 | null | CO_7067725780282761181578268 | 7067725780282761181578268672968774925730603400477227549846019740941693869816074306663890094370642164594161010415465474677876507048373440295203070403342031 | 6520357825923596703251352398320597365168249550651451387548938300609819775121007186192533575577397651527722355864708645070719483895098294856554350070933100 | [
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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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4.76253307,
0.42025817
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[
2.21660762,
2.08823014,
... | [
true,
true,
true
] | Mn16Si16 | MnSi | AB | [
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0.5,
0.5
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25,
25,
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25,
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25,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | 3 | [
1,
1,
1
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[
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[
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true,
true
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 32 | 2 | 3 | [
1,
1,
1
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[
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true
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42
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[
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23
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1
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[
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[
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true,
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77
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[
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[
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true
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26,
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8,
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1,
1,
29,
11,
11,
11,
20,
12,
3
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1,
1,
1
] | [
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[
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[
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true,
true
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77,
77,
77,
77,
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77,
77,
77
] | 32 | 4 | 3 | [
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1,
1
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[
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... | [] | null | null | null | null | null | null | 3.118047 | 2.028214 | null | CO_1246387829223136991706261 | 12463878292231369917062612790899189025546472846653428788464968586029251442257541347215068716752737938908850316557231266602771015162384205090656851897736563 | 9530723548968756721506047642879966372065627206400220854257336628935518140168257405192913385279326121601143826922447031800316156779521773338464030145374892 | [
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[
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16
] | 16 | 2 | 3 | [
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1
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[
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[
3.7500518,
1.40188682,
6.05263076
],
[
4.27988202,
7.11344436,
2.03791878
],
[
2.15076162,
6.1419864,
7.... | [
true,
true,
true
] | Ba8Ca8Cr8K8 | BaCaCrK | ABCD | [
"Ba",
"Ca",
"Cr",
"K"
] | [
0.25,
0.25,
0.25,
0.25
] | [
20,
20,
20,
20,
20,
20,
20,
20,
19,
19,
19,
19,
19,
19,
19,
19,
56,
56,
56,
56,
56,
56,
56,
56,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_626"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1048701213059909236710875 | 10487012130599092367108751468318097066008844593791753696676695428767925752608924941044399354482651273170714601762345721117744807987165026464465821852656680 | 2025-04-16T21:22:14 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -104.363873 | [
[
-0.4968276,
1.85951211,
-2.08403665
],
[
-1.07915925,
-0.89616567,
0.79163992
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[
0.15183421,
2.79870197,
0.0919009
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[
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-0.42883471
],
[
1.72662294,
-1.0316215,
-0.47196072
],
[
0.31423157,
-0.66672... | [] | null | null | null | null | null | null | 6.801817 | 2.684126 | null | CO_8754947841983083085306489 | 8754947841983083085306489303610347732699752061072435089631978704418178489574919796845366855744962430701564141940666931457078224692144440281360139760777888 | 1207213138200613321683468018869192453567750785782717820685826754842243170078382714142634727629609142306815117744244724463863734605761713497376194391306405 | [
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0,
0
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[
0,
8.4,
0
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[
0,
0,
8.4
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] | [
[
2.20874346,
5.52920962,
6.04340041
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[
2.53558334,
7.95374017,
6.09669362
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[
1.74114578,
1.08661132,
3.98386153
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[
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4.48894152,
3.68694052
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[
3.29353105,
1.59711686,
7.24937556
],
[
4.64162378,
6.85985639,
... | [
true,
true,
true
] | AgAlAu3Ba3Ca4ClCrCu2FeIr2MnNaPPdRhSSc2Sn2Zn3 | AgAlAu3Ba3Ca4ClCrCu2FeIr2MnNaPPdRhSSc2Sn2Zn3 | A4B3C3D3E2F2G2H2IJKLMNOPQRS | [
"Ag",
"Al",
"Au",
"Ba",
"Ca",
"Cl",
"Cr",
"Cu",
"Fe",
"Ir",
"Mn",
"Na",
"P",
"Pd",
"Rh",
"S",
"Sc",
"Sn",
"Zn"
] | [
0.03125,
0.03125,
0.09375,
0.09375,
0.125,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.09375
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21,
30,
30,
30,
56,
56,
56,
79,
79,
79,
50,
50,
11,
47,
29,
29,
77,
77,
24,
46,
25,
15,
17,
20,
20,
20,
20,
13,
26,
16,
45
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_447"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5557284074886607368997875 | 5557284074886607368997875284577665823185454936538518677868910581498606541986636833973975871723187818268698577249336747732630797492187285420767231114984454 | 2025-04-16T21:30:02 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -166.655151 | [
[
0.49870581,
-2.40793115,
-3.3401854
],
[
4.77351601,
1.06495929,
-0.26677437
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[
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0.39713533
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[
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],
[
0.08294755,
0.04832281,
-0.3197225
],
[
0.7593431,
1.411088... | [] | null | null | null | null | null | null | 5.640887 | 1.934544 | null | CO_8980239570428890212662217 | 8980239570428890212662217011686230923985941497503066803903638308742793642074375830870329710941696288317372505986191921001106280241610328930045890266852541 | 7171949495664561300540628266099173606873423617766404874874205259938557782726834450909244961977732316707395767446632432122786594922382150153780226761746654 | [
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[
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[
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[
1.56457846,
1.04736022,
6.68252827
],
[
2.13126522,
3.47315396,
5.24792335
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[
3.04737527,
0.7295741,
0.39143933
],
[
0.78347514,
3.40471589,
1.77611162
],
[
0.7315754,
1.8001515,
2... | [
true,
true,
true
] | HAg4AlCa3CrFFeLiMn3MoN2OPt2RhRu4SnTi2VZn | Ag4AlCa3CrFFeHLiMn3MoN2OPt2RhRu4SnTi2VZn | A4B4C3D3E2F2G2HIJKLMNOPQRS | [
"Ag",
"Al",
"Ca",
"Cr",
"F",
"Fe",
"H",
"Li",
"Mn",
"Mo",
"N",
"O",
"Pt",
"Rh",
"Ru",
"Sn",
"Ti",
"V",
"Zn"
] | [
0.125,
0.03125,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.125,
0.03125,
0.0625,
0.03125,
0.03125
] | [
44,
44,
44,
44,
1,
47,
47,
47,
47,
22,
22,
8,
30,
25,
25,
25,
9,
23,
13,
7,
7,
78,
78,
20,
20,
20,
50,
3,
42,
26,
45,
24
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_1779"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5555144162364537498999446 | 5555144162364537498999446245978427913219322483279200275470593244570839594152786551964677485205211540892588835975735354439195348701172550525367294088715987 | 2025-04-16T18:15:45 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -167.160802 | [
[
0.36137599,
0.15054535,
0.11992466
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[
0.02611731,
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0.09603255
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[
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[
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],
[
1.86087669,
0.61278108,
-0.17224517
],
[
0.00951328,
0.90124118... | [] | null | null | null | null | null | null | 2.833922 | 1.218168 | null | CO_6375447047031148984340883 | 6375447047031148984340883371210781755519013344239341020729386437893275871226403532240742033314956688892253405391502798859717242581500174463427937435032376 | 8327889543392002031095926132167803521064362378928462639450370126908792607584744428128092043340467859348807678898510864465616740545739578039486605649510205 | [
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0
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[
0,
8.8,
0
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[
0,
0,
17.6
]
] | [
[
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1.12944278,
8.310984
],
[
2.24981539,
1.63752987,
2.79023501
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[
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3.11710538,
1.90187078
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[
4.890281,
5.9357254,
5.76921453
],
[
2.87136714,
7.4038228,
6.89236768
],
[
3.93830052,
3.54541229,
4.321... | [
true,
true,
true
] | Mo8Ru8Ti8Zn8 | MoRuTiZn | ABCD | [
"Mo",
"Ru",
"Ti",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
44,
44,
44,
44,
44,
44,
44,
44,
22,
22,
22,
22,
22,
22,
22,
22,
42,
42,
42,
42,
42,
42,
42,
42,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_2415"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1049099601472642111465214 | 10490996014726421114652144183438297172348230468828797214592656272992643148452611129152384486367148526993803162453566332934428442476945595233978265166654711 | 2025-04-16T21:12:41 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -148.787108 | [
[
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0.29780726,
-0.50508827
],
[
0.6197465,
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0.27609684
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[
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[
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0.63026057
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[
-0.3121174,
0.60993587,
0.1961159
],
[
0.00264448,
0.89192414,
... | [] | null | null | null | null | null | null | 8.131038 | 2.551315 | null | CO_6288004017079116068208516 | 6288004017079116068208516412910604071393198578489230989036074690319865760350424253731464087121868543511674469282785650546657119881024173364485777292365520 | 1222775998763443777616354236960683115666552925767441104888349363015202527807880863887630775015788896536926730594579478194723249557108153092983727907214857 | [
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0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
0.36564326,
8.61157176,
1.79988257
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[
4.59518162,
6.82515821,
3.30141574
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[
2.42198889,
4.69660576,
7.95584363
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[
5.83255068,
8.25765653,
0.30283581
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[
8.11631594,
5.08261169,
3.27551066
],
[
5.11317435,
5.08717792,
... | [
true,
true,
true
] | H8Cr8N8Sn8 | CrHNSn | ABCD | [
"Cr",
"H",
"N",
"Sn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
1,
1,
1,
1,
1,
1,
1,
1,
50,
50,
50,
50,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7,
24,
24,
24,
24,
24,
24,
24,
24
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_2188"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1104393046847046558045120 | 1104393046847046558045120375220965494002582070298763483722663902329408451102210854511033043012914684176308566124570999182772257705599702162452807720036084 | 2025-04-16T20:04:52 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -18.887461 | [
[
-1.86273222,
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0.11280394
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[
0.24968562,
0.04005815,
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[
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[
1.34317782,
0.58157978,
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[
0.78867708,
1.16774346,
0.57903982
],
[
0.61982841,
-2.90833618... | [] | null | null | null | null | null | null | 3.444296 | 1.736254 | null | CO_3825563307972513654525498 | 3825563307972513654525498131557783708567128477971331803661581300968539810287406741878010804647288847621795354063516984874200688729960383347007969313843831 | 224912397156420399440333287174472988328328076931803184531121422498821847608996014845305192005518544028536082818631215176610062853564922463055995534101033 | [
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0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.88554958,
7.13438634,
1.67097374
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[
2.18055526,
1.31678466,
7.21739858
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[
6.56282282,
2.05843449,
4.33149323
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[
5.28331373,
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3.3613917
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[
6.01530952,
4.70604174,
1.61264954
],
[
6.55261059,
0.20303835,
... | [
true,
true,
true
] | ClFLiMgPd2SSi | ClFLiMgPd2SSi | A2BCDEFG | [
"Cl",
"F",
"Li",
"Mg",
"Pd",
"S",
"Si"
] | [
0.125,
0.125,
0.125,
0.125,
0.25,
0.125,
0.125
] | [
46,
46,
12,
14,
16,
17,
3,
9
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_val_475"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1104560503762283347197556 | 11045605037622833471975561371859277077939565119060760777203052135205697633466034103684737165184630912939467301853361824374726432720215162165804481635769715 | 2025-04-16T20:39:54 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.791958 | [
[
-0.9146988,
0.15049275,
-1.48148317
],
[
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0.08469472,
-4.04159762
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[
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4.23208957
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[
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0.26437444
],
[
-0.34008355,
-0.31471346,
-0.94330808
],
[
0.29918877,
-0.826... | [] | null | null | null | null | null | null | 4.592787 | 1.343717 | null | CO_9514053499437049558735103 | 9514053499437049558735103522785348367878693633504027383897019444060326950427345091066555525013692049049683857220322648951104439751644564458790056033582855 | 2024343504751714744646966594580765417920241653968012581607779060047405102426778171802575804006180472361931754883975559674549523073403255904982945192404636 | [
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
0.27781714,
7.80905039,
3.52003502
],
[
1.45098518,
0.52108822,
7.25664403
],
[
1.86400166,
0.24263017,
9.08445208
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[
4.7004166,
2.47516993,
9.15205034
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[
7.20931218,
6.98052907,
5.73263346
],
[
8.07847806,
0.59598739,
... | [
true,
true,
true
] | AgBaCa2Cl3CoCuFeIrK3LiMg3NNiOP2Pd2Pt3Rh2STi | AgBaCa2Cl3CoCuFeIrK3LiMg3NNiOP2Pd2Pt3Rh2STi | A3B3C3D3E2F2G2H2IJKLMNOPQRST | [
"Ag",
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"Ca",
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"Co",
"Cu",
"Fe",
"Ir",
"K",
"Li",
"Mg",
"N",
"Ni",
"O",
"P",
"Pd",
"Pt",
"Rh",
"S",
"Ti"
] | [
0.03125,
0.03125,
0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125,
0.09375,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.09375,
0.0625,
0.03125,
0.03125
] | [
22,
15,
15,
3,
28,
78,
78,
78,
29,
7,
17,
17,
17,
19,
19,
19,
45,
45,
77,
12,
12,
12,
8,
20,
20,
26,
56,
47,
16,
46,
46,
27
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_1686"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1104007774461030646504316 | 11040077744610306465043163066274832208873960691714202313655142174070005662746016721245693332289770486049939067917197175737312942332961714593555193810392185 | 2025-04-16T20:08:38 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -120.878189 | [
[
0.86856329,
-1.56219675,
-0.82470481
],
[
0.53123537,
1.53979962,
0.4350596
],
[
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[
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[
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[
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[
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[
1.90132177,
0.599017... | [] | null | null | null | null | null | null | 7.844031 | 2.553968 | null | CO_4438736600912949200088444 | 4438736600912949200088444006248341923833493416811145833225156888320256724575376194460417656126480194090198480358744674957039175828495664186504848260223318 | 11893545139011500563894939542549117190473184484004302505106443787876325264568365711401030226331524349323294767613976910697818745609639621146808856017179952 | [
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[
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true,
true,
true
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44,
44,
44,
44,
44,
44,
44,
44
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1,
1
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[
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2.00099... | [] | null | null | null | null | null | null | 2.895547 | 1.329907 | null | CO_3390011347409180472059808 | 339001134740918047205980865661010187904203366210795836697375351079780174267047004293804681091319546268226954124895710596011720855300795737966330704405983 | 9925108189192569108214300509883798890804196203613256058007883263760470961047641829253613378426439467660626401832905171836819948429092604663624311531758564 | [
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[
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true,
true,
true
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45,
15,
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79,
20,
7
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1,
1
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[
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[
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true,
true,
true
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8
] | 30 | 2 | 3 | [
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[
0.83204402,
2.544873... | [] | null | null | null | null | null | null | 4.876097 | 2.253273 | null | CO_8414731440956161787659955 | 8414731440956161787659955677202460399869397443852301430411543948939395128604380424216383981650502576279447397165957663411114757304807985305033148958131667 | 9118565135612354452396796444217208359337875377849686513707681268794810255757341702163047182331927964973772691606729018912359048532601066893203566341899503 | [
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[
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true,
true
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1
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79
] | 32 | 1 | 3 | [
1,
1,
1
] | [
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PO_5586216731629329736258382 | 558621673162932973625838215459853260660940639689732386346574800221770775213124105826621643566100996839089553353999379035806892384013466062024932708831731 | 2025-04-16T16:28:49 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -177.988892 | [
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[
0.60431796,
1.821690... | [] | null | null | null | null | null | null | 3.384717 | 1.63045 | null | CO_1048319460449266996872411 | 10483194604492669968724117324937717517782363841397081582614958299047399396790771289953762192918424424697020038956940224716012351033333638616737737612321064 | 999301866863903142104511216596002990955726600781117409618730861282471474828547211867495380616893526551187140954377213327301930076359248898539616484241041 | [
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[
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true,
true,
true
] | H4Ba4Mo4Rh12Ru4Ti4 | BaHMoRh3RuTi | A3BCDEF | [
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"H",
"Mo",
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0.125,
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42,
42,
42,
42,
1,
1,
1,
1,
56,
56,
56,
56
] | 32 | 6 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5589813422595055085133073 | 5589813422595055085133073790397967337698705761033432780238813189209372817830790951640030484306425271336938996293993476234219716552347426205439544988459019 | 2025-04-16T19:02:23 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | 22.965251 | [
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[
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[
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1.717165... | [] | null | null | null | null | null | null | 8.347505 | 3.0629 | null | CO_1742738665439256007448151 | 174273866543925600744815131532715315491251619797761296005226831575656969869703511891041480316640131997816509684545443258347889145238946527953533653407930 | 2383515565758641500855398970609481024675465684967875963557386803317498416940010202453765923368937049519284497089645293149489141271715829302967438158805263 | [
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[
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[
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... | [
true,
true,
true
] | Ag4Ba28 | AgBa7 | A7B | [
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56,
56,
56,
56,
47,
47,
47,
47
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_5589858000843324412052563 | 5589858000843324412052563246667723471006428014974987229133117614839579397649352578008338768922057517126251156072342424425379722558900458620490703665271913 | 2025-04-17T18:37:27 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -128.768068 | [
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[
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[
4.10255552,
-0.3173808... | [] | null | null | null | null | null | null | 6.025744 | 2.033317 | null | CO_5798734126332271430503368 | 5798734126332271430503368660146892116692636870544401733213344985084839852847332207871499428755585932133279593449034207250098107316332644784544438330716300 | 3651611382186819701170455905174189146553728058063092645022457859687666908166909618854742151907566001560179428797101172343314027202867102201726676471194403 | [
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] | [
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[
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[
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[
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true,
true,
true
] | C2H2Cl2Co2Fe4Mn2Mo2Na2O2Pb2Pd2Rh2Sn4Zn2 | CClCoFe2HMnMoNaOPbPdRhSn2Zn | A2B2CDEFGHIJKLMN | [
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"Mn",
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"O",
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0.0625,
0.0625,
0.0625,
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0.0625,
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6,
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30,
30,
42,
42,
45,
45,
8,
8,
82,
82,
46,
46
] | 32 | 14 | 3 | [
1,
1,
1
] | [
"hme21_val_1264"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5590143221094380044337232 | 559014322109438004433723295441674517583542081154747493376308267065128511679482529805290217017726417483943929403702934641169725219307567201308898810193541 | 2025-04-16T18:34:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -144.030109 | [
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2.04984673
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[
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[
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1.48178233
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[
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-0.18582987
],
[
-0.41879497,
-0.22946948,
0.47201209
],
[
0.55733099,
-0.625... | [] | null | null | null | null | null | null | 8.170885 | 2.687146 | null | CO_1106760663723631440915908 | 1106760663723631440915908583219718725356610708181052389357484996954328423092772171932464563724088232298593266439126718045297469086557363717418341705124070 | 6081691561236961667887394479612683852030001682633569972020185136741271202169108407619236237507397443007216545156924580981957481698928422666600533376076372 | [
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[
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[
0,
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8.8
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] | [
[
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[
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4.63924463
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[
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[
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[
1.16448314,
4.7432081,
1.32250712
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[
6.1590283,
1.60525244,
4.... | [
true,
true,
true
] | Au2Ba4Cl2Cr2F2Fe4Ir4Li2N2Ni2Pt2Rh2V2 | AuBa2ClCrFFe2Ir2LiNNiPtRhV | A2B2C2DEFGHIJKLM | [
"Au",
"Ba",
"Cl",
"Cr",
"F",
"Fe",
"Ir",
"Li",
"N",
"Ni",
"Pt",
"Rh",
"V"
] | [
0.0625,
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0.0625,
0.0625,
0.125,
0.125,
0.0625,
0.0625,
0.0625,
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9,
78,
78,
56,
56,
56,
56,
45,
45,
17,
17,
3,
3,
23,
23
] | 32 | 13 | 3 | [
1,
1,
1
] | [
"hme21_val_2370"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5581615415743661218543539 | 5581615415743661218543539010770251252423457342545234167039670534253454218795314018327937306537859889928795159315189053135133072816758221456157702378451264 | 2025-04-16T17:10:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.677186 | [
[
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[
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[
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[
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0.44420569,
1.09476944
],
[
-0.16814082,
-0.03050... | [] | null | null | null | null | null | null | 6.390108 | 1.857982 | null | CO_2696038190872348731627407 | 2696038190872348731627407385827720630981012759529657611083322496850335536488688997764291870293409118786390591261301781101637399090364661190746348249830699 | 10941846288218136751775091131336213535410704468039034871961536728031780915206406648084062130586174024758011978165673874566716962478174705465789354947507167 | [
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] | [
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[
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[
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[
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[
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1.47442513,
3.74608318
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[
5.6286384,
1.39348827,
0... | [
true,
true,
true
] | Ag2Al2Cu4F2Li2Mg2N2Na2Pb2Pd2Pt2Rh2Si2Ti2V2 | AgAlCu2FLiMgNNaPbPdPtRhSiTiV | A2BCDEFGHIJKLMNO | [
"Ag",
"Al",
"Cu",
"F",
"Li",
"Mg",
"N",
"Na",
"Pb",
"Pd",
"Pt",
"Rh",
"Si",
"Ti",
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] | [
0.0625,
0.0625,
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0.0625,
0.0625,
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0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
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29,
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29,
14,
14,
7,
7,
46,
46,
13,
13,
22,
22,
3,
3,
23,
23
] | 32 | 15 | 3 | [
1,
1,
1
] | [
"hme21_val_2453"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5581401221347571236332263 | 5581401221347571236332263487659689693550259106553728136151136268718550327391914555677289684566262441989756055505662474726273297692346739114005595784370198 | 2025-04-16T15:45:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -109.25095 | [
[
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[
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[
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[
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1.58742343,
3.65421501
],
[
1.41305675,
0.3989... | [] | null | null | null | null | null | null | 8.313393 | 3.081939 | null | CO_3011509262612499582971144 | 3011509262612499582971144481744449097209966716412168346438529544595689456918722634640578997051526048192171641202804430298351550573566848464240064696351042 | 522720934599149429532537195883659206197591460200534212669833450274819862913257427928848168237786862853845833120896968650523104170761526113818320514536784 | [
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[
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[
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[
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[
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6.2951893,
7.25683094
],
[
2.39510542,
0.82348878,
2... | [
true,
true,
true
] | C2Ba2Cl4Co2Ir2K4Mo2Na2Ni2Pt2S2Sc2Si2Zn2 | BaCCl2CoIrK2MoNaNiPtSScSiZn | A2B2CDEFGHIJKLMN | [
"Ba",
"C",
"Cl",
"Co",
"Ir",
"K",
"Mo",
"Na",
"Ni",
"Pt",
"S",
"Sc",
"Si",
"Zn"
] | [
0.0625,
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0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
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56,
56,
77,
77,
30,
30,
21,
21,
42,
42,
78,
78,
16,
16,
17,
17,
17,
17,
11,
11,
6,
6,
14,
14
] | 32 | 14 | 3 | [
1,
1,
1
] | [
"hme21_val_235"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1106299682877360673895619 | 11062996828773606738956192378979116843803095721862880939664778420333005615587494169677934933374791222239399030884632137846282860247518178541413621746278160 | 2025-04-16T18:33:43 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | 16.907729 | [
[
-1.02862098,
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-0.38592834
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[
-1.00233334,
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1.95046096
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[
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[
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],
[
-1.94409047,
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-1.47893456
],
[
-1.19751184,
1.5034... | [] | null | null | null | null | null | null | 5.231399 | 2.26927 | null | CO_1249001287732561950328671 | 12490012877325619503286715406288491754177553819586392067230058954888382101267138770782291266771279065662454628081492586066655241987976779437553565095255184 | 10364496910503906854160865031323202942841580509231183486880509572726885084351854826795788904408100967811788231283194617472439761357992548709033632623359783 | [
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[
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8.8,
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[
0,
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8.8
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] | [
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[
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[
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[
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[
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5.06481061,
1.2981291
],
[
2.92827524,
2.66840693,
... | [
true,
true,
true
] | Ba16Ca16 | BaCa | AB | [
"Ba",
"Ca"
] | [
0.5,
0.5
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1155"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1049535891904986724235191 | 10495358919049867242351917684804954195789797058981545106627163495280353468383387016223509854344832703608100345593862391057583842091957790969402946632811906 | 2025-04-16T17:20:25 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -60.345027 | [
[
0.89985059,
-0.57452274,
1.32383325
],
[
0.98997192,
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-3.92574592
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[
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[
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],
[
-1.02356238,
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-2.06740021
],
[
-1.43245731,
1.26... | [] | null | null | null | null | null | null | 5.017194 | 2.612387 | null | CO_2965970420256779451562127 | 2965970420256779451562127842610912465161199791861660741981753720813473507447411614114631852402786851686608123543920797908281028571524013369806069929648401 | 6659498338249317553708562708020766654280551718818919672580069107603552263653509349873411218242631477361527745035838786741836023895930085820406911388369978 | [
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0
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[
0,
7,
0
],
[
0,
0,
7
]
] | [
[
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[
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2.50774678
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[
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[
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],
[
1.11139091,
2.34975769,
0.08947834
],
[
4.01533573,
0.55180475,
... | [
true,
true,
true
] | Au8Mo8 | AuMo | AB | [
"Au",
"Mo"
] | [
0.5,
0.5
] | [
79,
79,
79,
79,
79,
79,
79,
79,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_101"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1049963996560686864525098 | 10499639965606868645250985131580652688117401534484119216153882816195678022236710836650994368445451984377554928719263283717852091147674490534569175518718997 | 2025-04-16T20:22:06 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -61.104551 | [
[
0.77297002,
-0.04459567,
-1.14540368
],
[
1.90039834,
0.04874009,
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[
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[
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],
[
-2.11003816,
-1.33406977,
2.72322528
],
[
-1.8263147,
-1.26853661... | [] | null | null | null | null | null | null | 5.5091 | 2.384409 | null | CO_1214067041894811038873646 | 12140670418948110388736466158710032150348733342568516727643218950358730212634279428887491596010933251839791349659895780002665920127085197340967968067604418 | 721124922222294292218775483944981509427486771838958964036094438650116235058224075816039230577527543730297063661096986388160657502320768548538181748034812 | [
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
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8.07326054,
8.48872165
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[
8.66182425,
5.86278651,
4.53180499
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[
0.79963022,
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5.50100514
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[
3.17491689,
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5.69927653
],
[
8.69924572,
3.56462234,
1.49320873
],
[
2.16067729,
4.98826856,
... | [
true,
true,
true
] | Ba16Mo16 | BaMo | AB | [
"Ba",
"Mo"
] | [
0.5,
0.5
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1906"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1049905270245600928335293 | 10499052702456009283352934973001739417093069443985758411639508237788468526109331692022784363044753375358753924789478827468396530185771951926088592552370276 | 2025-04-16T18:29:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -170.5609 | [
[
0.20509697,
-1.92979332,
1.73315576
],
[
-0.17231869,
0.77394492,
0.05121247
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[
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[
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],
[
0.55105592,
1.22748412,
1.08390344
],
[
-0.04162511,
0.031852... | [] | null | null | null | null | null | null | 6.208826 | 2.053225 | null | CO_4237460274905340658904268 | 4237460274905340658904268541977090209087957526193363579721019679837070486949717821371866044464027314387838790723710488709127448104875206871050183017931621 | 6000209133474873815336219504885810726784695577649299282611095427479241707032185571958573700186360695299887082169212779669659216811403687570981013387979413 | [
[
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0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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2.30754999
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[
1.59003117,
3.64543819,
1.46600089
],
[
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[
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1.27720903
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[
7.92359929,
3.24289935,
3.00410475
],
[
2.33846316,
7.1046287,
... | [
true,
true,
true
] | C4H4Ba4Ir2Li4N4O2Pd4Ti4 | Ba2C2H2IrLi2N2OPd2Ti2 | A2B2C2D2E2F2G2HI | [
"Ba",
"C",
"H",
"Ir",
"Li",
"N",
"O",
"Pd",
"Ti"
] | [
0.125,
0.125,
0.125,
0.0625,
0.125,
0.125,
0.0625,
0.125,
0.125
] | [
3,
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46,
46,
46,
46,
7,
7,
7,
7,
56,
56,
56,
56,
8,
8,
6,
6,
6,
6,
77,
77,
1,
1,
1,
1,
22,
22,
22,
22
] | 32 | 9 | 3 | [
1,
1,
1
] | [
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[
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true,
true
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true,
true,
true
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14,
14,
16,
16,
16,
16,
16,
16,
16,
16
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1,
1
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[
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[
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true,
true
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49
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[
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true,
true
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29,
29,
29,
29,
29,
29,
29,
29
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1,
1
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[
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[
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true,
true
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29,
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28,
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28,
28
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[
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0.66375... | [] | null | null | null | null | null | null | 2.53302 | 1.7166 | null | CO_1044569345300390711146921 | 10445693453003907111469215967687822144089155891746666766586142638998908531448628386875350787296210244591224340640508730148337156073965403825418733355538803 | 747796814099746455625241542369220781946046748780099299571144468649675967615682549436974382215397027406793903127690170082497506318917730045384395403961241 | [
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[
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true,
true
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56,
25,
77
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1
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[
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[
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true,
true
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77,
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21,
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50
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1,
1,
1
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[
1.26676973,
-0.3620... | [] | null | null | null | null | null | null | 2.837228 | 1.635757 | null | CO_1032199535678909538666630 | 1032199535678909538666630570596337305312737125087067931335068051568681760829012840618715249189898631803738778125525315624221669610517799385698206539012390 | 8719007577259216693960046847509380283888548532805961019677572123260459783633773179538832871615189000440889439960641642921581901527778696855154888665155066 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.26243021,
4.23402822,
1.27222691
],
[
7.19087794,
4.65759642,
2.95347703
],
[
6.68926509,
1.6059377,
7.49357629
],
[
6.25645856,
6.20546731,
0.5548063
],
[
1.34644726,
5.87454393,
4.74533778
],
[
5.22093783,
2.8413015,
7... | [
true,
true,
true
] | FMg2NNiSSnTi | FMg2NNiSSnTi | A2BCDEFG | [
"F",
"Mg",
"N",
"Ni",
"S",
"Sn",
"Ti"
] | [
0.125,
0.25,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
7,
22,
9,
12,
12,
28,
16,
50
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_val_1173"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5632194111870416779245110 | 5632194111870416779245110292931418554593738946538805556751342624042635498556655176083383101379241188141741530633145658410541605269219366879127677683003667 | 2025-04-16T21:37:22 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -79.736919 | [
[
-0.29208852,
0.16443735,
-0.02095183
],
[
0.75789718,
3.40648965,
-1.61874805
],
[
1.0360382,
-1.35487307,
0.17972971
],
[
0.0989099,
1.41906721,
0.56707039
],
[
-1.30105009,
-1.25731587,
3.41783241
],
[
-0.38712615,
1.5582656... | [] | null | null | null | null | null | null | 10.362931 | 2.448572 | null | CO_3282681542087742535285120 | 3282681542087742535285120847873834534123310629244794593621110408121020615572259276255317524152046278740758445138486251120899049597021512642336340521783142 | 12482767224093233012183348751097284038406259510020821405476538802470921545372906145061500496883430665584483027054340047920705462763734875882702373837502371 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
3.9062342,
8.38189933,
8.55200271
],
[
3.7214518,
1.07707494,
2.39684174
],
[
8.07456443,
0.10398881,
4.76039872
],
[
8.37229994,
0.60727806,
7.38630631
],
[
2.35906238,
7.12918202,
6.34998778
],
[
6.9115295,
3.56159021,
2... | [
true,
true,
true
] | Ag16Au16 | AgAu | AB | [
"Ag",
"Au"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_556"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5632887455094252835542061 | 5632887455094252835542061110863041406388071480872948533750854069070225112328964444545067209976058828874303856042520576501013653264760258580004270888412075 | 2025-04-16T20:28:56 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -142.211622 | [
[
-4.50489812,
-7.56511427,
2.93755388
],
[
0.65323224,
-5.9934262,
-1.53999339
],
[
-1.18954528,
0.89493438,
-1.09966598
],
[
2.29943423,
0.36326454,
0.63383939
],
[
-2.80892813,
2.12218838,
0.34737925
],
[
2.09211985,
-0.53959... | [] | null | null | null | null | null | null | 9.281933 | 4.304682 | null | CO_7728626121090327364454935 | 7728626121090327364454935483173767324815965007693104323385339911825026786324380768158017218068387812124103180390270975469169507092880586641515775296953553 | 6769019412050977319892323262039485267231088113483729561235304080673063143247111734817855237596889204628430738481390291495932627070744399160485779733244384 | [
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
6.52
]
] | [
[
3.43065859,
6.13899578,
3.03804492
],
[
5.75730057,
6.30216836,
3.81067685
],
[
0.51853123,
3.60109041,
1.41570077
],
[
1.09726945,
4.37931265,
3.64798479
],
[
4.30334624,
3.8111208,
6.06669654
],
[
6.27833242,
2.89955445,
... | [
true,
true,
true
] | Fe10O20 | FeO2 | A2B | [
"Fe",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1201"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5634931718660330640498704 | 5634931718660330640498704842276640211797425466902326957733052754666921379172450190466621950449079283677986083415444483105135314979390581784652930376449426 | 2025-04-16T17:38:31 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -71.5519 | [
[
-0.47105548,
1.27077335,
-0.03341039
],
[
-1.39322189,
0.40925339,
-2.36876631
],
[
2.29557152,
0.43164992,
0.94937124
],
[
-0.11223269,
-1.11586415,
-1.82040512
],
[
-0.78542437,
-1.10391236,
-2.29356107
],
[
0.57391189,
1.04... | [] | null | null | null | null | null | null | 4.653639 | 2.249859 | null | CO_5617461648884434463787940 | 5617461648884434463787940641008079420169766114252117848006580262856118273152798289937505054622922467322325061702052663673041957269769726798211352949897227 | 3358938045405384355123379513621808686045654111852865813859966767279449217400484396750935203634056724662470131818239730707012039441208305500070916865073277 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
8.74226646,
8.66064082,
0.06060859
],
[
8.75759702,
2.27315466,
2.47680506
],
[
1.88163087,
8.63390519,
2.26320943
],
[
2.10647826,
2.09659023,
0.34947176
],
[
8.64765106,
0.08074484,
4.62118184
],
[
8.71423362,
2.19865122,
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_val_1374"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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