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12
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1,
1,
1
] | [
"hme21_val_2420"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965536665031451448249458 | 4965536665031451448249458678567417548660511458998601036537726075713414318404403380200023396829769267338811988310488682118433301126307951537972357640972999 | 2025-04-16T18:34:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -108.593947 | [
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[
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[
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true,
true,
true
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42,
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50,
16,
46,
22,
11,
45,
45,
47,
13,
29
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_1924"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4944545793572925642941138 | 494454579357292564294113898851686507095160389284800915823704656414926291874657913942527674171909629711005337019704928888947542005032954616433757966437392 | 2025-04-16T16:56:48 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.951364 | [
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[
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[
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4.0666... | [] | null | null | null | null | null | null | 7.676745 | 2.308739 | null | CO_7583283437785571805642967 | 7583283437785571805642967019345551918437832702169320093537167284854506077605678602132941703309047052008177602857427704719319674561575294030625489022253654 | 12404642912461481631346787987557941393334281607933287760158133144776339032644195558194079758755471161180200407185779403757718220787189619285916593069085024 | [
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[
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[
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true,
true,
true
] | Al2Ca4Cu2In2Ir2Mn2N4Na4P2Pb2S4Si2 | AlCa2CuInIrMnN2Na2PPbS2Si | A2B2C2D2EFGHIJKL | [
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"N",
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13,
13,
16,
16,
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16,
49,
49,
15,
15,
82,
82
] | 32 | 12 | 3 | [
1,
1,
1
] | [
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PO_4942202006685867441287286 | 4942202006685867441287286939750323955945973737949120122367119950324736038420054035980309534087791088796186047855975427613144800118079869540217628913247224 | 2025-04-16T17:54:01 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -40.062028 | [
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[
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[
0.36728008,
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[
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[
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... | [
true,
true,
true
] | Ba16Co8Zn8 | Ba2CoZn | A2BC | [
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] | [
0.5,
0.25,
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56,
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30,
30,
30,
30,
30,
30,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 3 | 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_4945728915419522438496546 | 4945728915419522438496546547062129311717325915205487163218120010626820014362281094210259460422661521244066400354000644834749629304971041095585954664090411 | 2025-04-16T17:33:30 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -120.143758 | [
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[
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[
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[
0.57562829,
0.3128... | [] | null | null | null | null | null | null | 8.721726 | 2.79015 | null | CO_3993168815520223735874288 | 3993168815520223735874288230058609355517973425599616725586565904193131089772069118168052236172129535998978807297147144768233852990413731065807103053758369 | 11484178168359460988150726757359321424485165028898605978685704448600045849579781505851702473267234761449799135277645842875187420207220542431845788036268192 | [
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[
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[
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[
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8.53635825
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[
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3.62202368,
... | [
true,
true,
true
] | Al2Cl2Co4Cr2F2Fe2Mg2Mn2Na4Pb2Pt2Rh2S2Si2 | AlClCo2CrFFeMgMnNa2PbPtRhSSi | A2B2CDEFGHIJKLMN | [
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"Cr",
"F",
"Fe",
"Mg",
"Mn",
"Na",
"Pb",
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0.0625,
0.0625,
0.125,
0.0625,
0.0625,
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17,
17,
24,
24,
14,
14,
11,
11,
11,
11,
78,
78,
45,
45
] | 32 | 14 | 3 | [
1,
1,
1
] | [
"hme21_val_1831"
] | 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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3.65418845
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[
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[
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[
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],
[
0.58929132,
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[
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[
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1.88571073
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[
6.96702723,
8.44619996,
1... | [
true,
true,
true
] | Ba8P8V16 | BaPV2 | A2BC | [
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"P",
"V"
] | [
0.25,
0.25,
0.5
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23,
23,
23,
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15,
15,
15,
15,
15,
56,
56,
56,
56,
56,
56,
56,
56
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"hme21_val_1854"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004597930556434872330983 | 10045979305564348723309835276513981855094678083319487527746870415842683253842651625868031555863509510258989826748725056855088388510524380575944201850469220 | 2025-04-16T18:44:20 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -108.56344 | [
[
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0.66306473,
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[
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0.63950489
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[
0.90394826,
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],
[
1.17478957,
-0.495215... | [] | null | null | null | null | null | null | 6.307478 | 1.906679 | null | CO_1205140368818112467609266 | 12051403688181124676092663121287031400759532435388994646032047853877651817723758333481770610526387982302014093251991818622225411850001237614923379004887983 | 12085571155902378906533878789715230050665727923704472223741233864441542055895809214184544932969684377448691225898852713416884457343580709505586688777386942 | [
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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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[
6.85358467,
0.9871319,
0.46265569
],
[
7.55435278,
6.75306069,
... | [
true,
true,
true
] | Mn16Ni16 | MnNi | AB | [
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] | [
0.5,
0.5
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28,
28,
28,
28,
28,
28,
28,
28,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_176"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004626481599912185453131 | 10046264815999121854531319361083113994076341478874540047864712215428735945689832656111980272491085264959961259464814729034658374784294473680100580933698 | 2025-04-16T18:46:47 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -160.775329 | [
[
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[
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[
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[
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[
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0.97790233,
0.2803924
],
[
-2.5341979,
1.83635002,
... | [] | null | null | null | null | null | null | 3.764205 | 1.528149 | null | CO_8925895102324681843553581 | 8925895102324681843553581008688660810080632390870175756123680630054628166509640594728116237648215899440106540263109597972487000996845117025179935978615230 | 7662260717588021228086681162335094021355354699079600311698469649754285836870261427209810412606146182446077668693073314806070634976447118625853683794209360 | [
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[
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[
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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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[
1.21191752,
5.5339255,
8.01115691
],
[
2.52994896,
4.18080318,
... | [
true,
true,
true
] | Fe16Sc16 | FeSc | AB | [
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0.5,
0.5
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
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true
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[
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true,
true
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20,
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20
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1,
1
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[
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0.3264... | [] | null | null | null | null | null | null | 2.655967 | 1.752993 | null | CO_4503113757762548606073942 | 4503113757762548606073942323469093482265123229068957348335166940529872272525784047126952491865048207030255583636187712795117736779269334205247555816138823 | 8848463639657634342023103673883174368290500728421598753661858747546560834461225840796071782187960487838226201779737369994350408513184875211072456523661712 | [
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[
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true,
true
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42
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[
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[
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8.... | [
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true,
true
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6
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1,
1
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PO_4960660430837596713523313 | 4960660430837596713523313695621114620042307765463026848982516870334844194977863848729463630626050352129621444479285129783980141897045896918383930373607777 | 2025-04-16T21:26:02 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -21.351415 | [
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[
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0.0841... | [] | null | null | null | null | null | null | 1.837604 | 0.93897 | null | CO_1324390134157703398858453 | 13243901341577033988584533079588594368910360381935595837011369034838050195915313343260142910305090292638610820021999880978529676729234418364950818652495379 | 11352631078068722271746093876852611217061071124067435882225622568534171848765906841849314560833108314579935287914402229463579175348363284166888490783417741 | [
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[
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0.... | [
true,
true,
true
] | AuCa2NNaSiSnZn | AuCa2NNaSiSnZn | A2BCDEFG | [
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"Sn",
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0.25,
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0.125,
0.125
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79,
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20,
14,
11,
30,
7
] | 8 | 7 | 3 | [
1,
1,
1
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PO_1006762729443614277223905 | 10067627294436142772239051049033847663304052260809145351649256277744135082318296334240336553621988292199184781896917648621164855819700747522691644791423589 | 2025-04-16T16:02:31 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -36.089944 | [
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[
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[
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0.15662045... | [] | null | null | null | null | null | null | 4.530676 | 2.173723 | null | CO_4172150218425016562005419 | 4172150218425016562005419374102671120343205325106825981543124305881996481737052435414259260431002383919543503870913536561726574343562781493828286608544237 | 6562086116835532164794954826452756638137099538352855206248704174267756827495644610309558235623105123769184997580763614375221651910916908887659751605869772 | [
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[
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2... | [
true,
true,
true
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19,
19,
19,
19,
19,
19,
19,
19
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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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,
true,
true
] | Cl2Co2Cu2In4K4Mg4Mn2Na2Pt4Rh2Ti2V2 | ClCoCuIn2K2Mg2MnNaPt2RhTiV | A2B2C2D2EFGHIJKL | [
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0.125,
0.0625,
0.0625,
0.125,
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12,
12,
12,
12,
45,
45,
22,
22,
29,
29,
23,
23
] | 32 | 12 | 3 | [
1,
1,
1
] | [
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PO_4979566799589498583366511 | 4979566799589498583366511191839162539782136069841982609277147038433051105309119977132520206586871695473952940255656665690242081665222587786054165539711434 | 2025-04-16T21:44:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -129.096017 | [
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[
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[
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[
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7.137108,
4.64476769
],
[
0.17960668,
1.45970854,
6.... | [
true,
true,
true
] | In28Mg4 | In7Mg | A7B | [
"In",
"Mg"
] | [
0.875,
0.125
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
12,
12,
12,
12
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2096"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1009745594043098483265785 | 10097455940430984832657859764539451330814888637189664227947611226212683703037836013547560363466061922209343669367371723411250308295799700475470281970180801 | 2025-04-16T20:47:06 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -90.733754 | [
[
0.27069647,
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[
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[
0.10665029,
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0.20999478
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[
0.01605083,
-0.2203... | [] | null | null | null | null | null | null | 7.840529 | 1.614114 | null | CO_1507302193181682811090576 | 1507302193181682811090576107200408157973340705653261870647816377106653535071053083739120515109293254648855998799840648912723105793823086390740562677623647 | 7594121679769788140823086258657232343229755598292225132772538051335413206518723106325459493102022384005996075057433312673513477855079866692496157429766876 | [
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[
0,
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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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4.73424063,
6.93286176
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[
0.59893909,
0.27893404,
... | [
true,
true,
true
] | Ag16S16 | AgS | AB | [
"Ag",
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] | [
0.5,
0.5
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47,
47,
47,
47,
47,
47,
47,
47,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1441"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4433054465524525467539830 | 4433054465524525467539830393897891958656065680072650314351193004626071377158504817983923199307520156222678422034494137834558228944914386033687519582914646 | 2025-04-16T17:44:01 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -179.820914 | [
[
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2.09146609
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[
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[
0.63885652,
0.81296116,
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],
[
-1.71295146,
0.010... | [] | null | null | null | null | null | null | 8.664657 | 2.506238 | null | CO_6897970883507512186901492 | 6897970883507512186901492308565846304013939396523735623119812409107991330038821408157409616254489001996148644482348353291312981489210524815215115044555571 | 8729434851517500018854276695167992400800508398443875672729724090366147722849126218645196957111284413632745153881662680912375815002906656630539804852437440 | [
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[
0,
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0
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[
0,
0,
8.8
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] | [
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[
5.04729403,
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[
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[
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[
3.46689015,
3.70188078,
4.50283566
],
[
5.44450438,
5.97235725,
2... | [
true,
true,
true
] | Cr16P16 | CrP | AB | [
"Cr",
"P"
] | [
0.5,
0.5
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1882"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4441748580748252008196089 | 4441748580748252008196089849123823856754888688387374468386540637992980950304954716573581329147937409247881602749196558993540328441157058149220241056053343 | 2025-04-16T18:22:11 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -50.211043 | [
[
3.42022509,
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[
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[
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[
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2.49098843
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[
3.25109877,
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-3.0037739
],
[
2.07636146,
-2.89... | [] | null | null | null | null | null | null | 18.96782 | 7.379195 | null | CO_4567265893112193489621635 | 4567265893112193489621635898121675600829846265103741995299085335990133927270688813304616775522310096988657296984136192984706714263876053209659783028738092 | 11234866051018259508739113022301498376270313603163517529491056494316964695668447293452981705132145248733890068916814512148908108618744745696665742644179064 | [
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[
0,
7,
0
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[
0,
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7
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] | [
[
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[
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[
2.32058512,
1.92126396,
0.25802224
],
[
0.50489278,
6.87422386,
... | [
true,
true,
true
] | CHCa2FInLi2MgN2RuScSnTiV | CCa2FHInLi2MgN2RuScSnTiV | A2B2C2DEFGHIJKLM | [
"C",
"Ca",
"F",
"H",
"In",
"Li",
"Mg",
"N",
"Ru",
"Sc",
"Sn",
"Ti",
"V"
] | [
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0.0625,
0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
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12,
23,
22,
21,
3,
3,
9,
20,
20,
7,
7,
1,
44,
50,
49
] | 16 | 13 | 3 | [
1,
1,
1
] | [
"hme21_val_634"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1008330323290972434264710 | 10083303232909724342647103016046847724258238583657917131895768741629255248666847058413749826032684697777990496007643097171508766758886765442895839270159107 | 2025-04-17T17:45:49 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -76.706772 | [
[
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[
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[
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[
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[
0.38964555,
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],
[
0.30729295,
-0.4046059... | [] | null | null | null | null | null | null | 3.923327 | 1.291152 | null | CO_8165808833594678220988436 | 8165808833594678220988436836294908812998864679328081726780025905990503958754586544801619137534520408797679804172917070335576799863314933737552383664896464 | 10567597313418453103753538045124240733748239666395563581329072788546726367701075690447249658562622809920339123694680325493485708085429420256608439043591827 | [
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[
0,
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[
0,
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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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[
4.21206034,
3.04459857,
6.76560421
],
[
2.63887642,
6.87652874,
... | [
true,
true,
true
] | Cu16F16 | CuF | AB | [
"Cu",
"F"
] | [
0.5,
0.5
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9,
9,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1536"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1008778953855229619471727 | 10087789538552296194717278638715041649636436736891660381402077202369099198216169954023378246405045328480463625676218587462271843835282545745704020128998301 | 2025-04-16T15:43:19 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -94.903499 | [
[
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1.09324346,
2.50032421
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[
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[
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[
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[
0.88704768,
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-0.01120911
],
[
0.01817595,
0.1305... | [] | null | null | null | null | null | null | 5.187243 | 2.161821 | null | CO_4446298427757802349178351 | 444629842775780234917835137997575081601327268075358422169670288162544288197369128924783948946276483179947226325060733285208211512451631235800603485523083 | 12255446467940773435505141515808084886206818950729159211068962450649335062661593976491072896773044439611753165486494932327717804567874165803601446321301108 | [
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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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1.37070217
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[
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[
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[
0.81604626,
3.1641691,
4.1897717
],
[
5.86838358,
2.43813055,
8.... | [
true,
true,
true
] | F8Mg8Ni8S8 | FMgNiS | ABCD | [
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] | [
0.25,
0.25,
0.25,
0.25
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28,
28,
28,
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28,
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16,
16,
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16,
16,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_967"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4992084663251261649609375 | 4992084663251261649609375110012294030590001077322868594437646570194149617570293050617926351952222427144887540737694364308279666139914092045362168095986313 | 2025-04-16T21:09:01 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -60.255571 | [
[
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-0.26265848,
1.08816837
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[
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[
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[
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[
0.27900594,
0.7047788,
-0.35007107
],
[
0.89095859,
2.7784... | [] | null | null | null | null | null | null | 6.203546 | 2.416455 | null | CO_1090914008496559319390319 | 1090914008496559319390319227291367873738211124074788099454319231973297526792255227760334669016607648945753439739420276434639295987386685963765975219903895 | 8775344874228477401343748096328402080247329192108478554132800751962343810690602511535429458412195690309528489133923715870844149018401965057477202752977672 | [
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0
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[
0,
7,
0
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[
0,
0,
7
]
] | [
[
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2.9343083
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[
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0.4057431,
3.65680112
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[
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[
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[
0.76060999,
3.8223444,
6.02871535
],
[
5.55732765,
5.2512257,
3.7... | [
true,
true,
true
] | CAgAlAuBaClF2FeKNi2PdRhRuSn | AgAlAuBaCClF2FeKNi2PdRhRuSn | A2B2CDEFGHIJKLMN | [
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"Au",
"Ba",
"C",
"Cl",
"F",
"Fe",
"K",
"Ni",
"Pd",
"Rh",
"Ru",
"Sn"
] | [
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0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625
] | [
28,
28,
45,
19,
56,
17,
6,
44,
79,
26,
46,
9,
9,
13,
47,
50
] | 16 | 14 | 3 | [
1,
1,
1
] | [
"hme21_val_1273"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1011886649395068475690180 | 10118866493950684756901807865766647333714617163786513238222975672156396935730469575814406180432265343735425872357135693270959668586188035000397746203581021 | 2025-04-16T17:42:42 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -23.656886 | [
[
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0.40766997,
0.93619862
],
[
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[
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[
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],
[
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-0.27521393
],
[
-0.20488675,
-0.33... | [] | null | null | null | null | null | null | 10.542774 | 3.421203 | null | CO_9641044266058140444881478 | 9641044266058140444881478800308352664586114736347602145586852063453528708979835910612710932596714246767701217180874470564643703749260889850503422478508205 | 796369066195750220567004308048587493134023373472233616221703398879313616214018112989422157446898782326444726942548499330378612200628608185264524561297248 | [
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0
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[
0,
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0
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[
0,
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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5.7149033,
7.28189915
],
[
1.72979655,
7.87461664,
... | [
true,
true,
true
] | CKMgN2RhScZn | CKMgN2RhScZn | A2BCDEFG | [
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"K",
"Mg",
"N",
"Rh",
"Sc",
"Zn"
] | [
0.125,
0.125,
0.125,
0.25,
0.125,
0.125,
0.125
] | [
7,
7,
30,
21,
12,
19,
6,
45
] | 8 | 7 | 3 | [
1,
1,
1
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[
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true
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PO_1051147206040817590547384 | 10511472060408175905473846543622474882575232772004425366673256532316257956682711283877835244642957741213180299171005761326986557311396796427830532141059296 | 2025-04-16T15:09:30 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -52.039664 | [
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[
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PO_1013560634009052054218072 | 10135606340090520542180724103057506232189066243620510656729663046084467716337143135398503856410360031181098893380013440914524525413807346339341099152066760 | 2025-04-16T18:23:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -117.853491 | [
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[
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true
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1
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[
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true,
true
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28,
26
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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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17,
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15
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1,
1,
1
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[
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true
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12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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true
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19
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] | [
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true
] | CHAlCa2Cr3CuF3Fe2IrMg3N3NaNi3OPbPd3Rh2 | AlCCa2Cr3CuF3Fe2HIrMg3N3NaNi3OPbPd3Rh2 | A3B3C3D3E3F3G2H2I2JKLMNOPQ | [
"Al",
"C",
"Ca",
"Cr",
"Cu",
"F",
"Fe",
"H",
"Ir",
"Mg",
"N",
"Na",
"Ni",
"O",
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] | [
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0.0625,
0.09375,
0.03125,
0.09375,
0.0625,
0.03125,
0.03125,
0.09375,
0.09375,
0.03125,
0.09375,
0.03125,
0.03125,
0.09375,
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24,
24,
24,
11,
1,
26,
26,
6,
28,
28,
28,
20,
20,
29,
8
] | 32 | 17 | 3 | [
1,
1,
1
] | [
"hme21_val_238"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1050952670115391883366158 | 1050952670115391883366158296012560077216596027527846135500769051176104064639660835475949602658954943804628605758275585715783152601075380058501017112855765 | 2025-04-16T18:29:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -70.053465 | [
[
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[
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[
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[
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... | [] | null | null | null | null | null | null | 2.041277 | 0.799629 | null | CO_4703918413910888450040613 | 470391841391088845004061397889054402611086350924550189979663569836422493400948804379345203463188477256747607648374654871796839171393281757727334254770114 | 3587081700497881554745373861605814628402136828794759603766354234395976496533209697162538062107695138481740816370057608399542329835716736256788402316118630 | [
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[
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[
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17.59253267
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[
1.36993877,
5.75679526,
... | [
true,
true,
true
] | Au8Cu8K8Sn8 | AuCuKSn | ABCD | [
"Au",
"Cu",
"K",
"Sn"
] | [
0.25,
0.25,
0.25,
0.25
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29,
29,
29,
29,
29,
29,
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19,
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19,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1962"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1051651672402824540356059 | 10516516724028245403560598116235489459314731085588038190064556015880362144759526187418739203129039810457396613990511005221353207048496144823781144688855130 | 2025-04-16T16:30:10 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -233.459209 | [
[
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0.4264129,
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[
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[
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[
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5.42274057
],
[
-1.53574568,
4.8949... | [] | null | null | null | null | null | null | 11.454191 | 3.77075 | null | CO_3725659544691405777158336 | 3725659544691405777158336812805802340464108669198930022941099545762009213712589477149290712825466532380186754506145450836305431563871373120687209450287844 | 3324958245146959099476528713082720687712416462414659297472118170886561530758650055062316656580991064800041131103315358911806045475067808098117935855208185 | [
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[
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[
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[
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3.12497566,
6.59175158
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[
4.42106614,
6.25886633,
... | [
true,
true,
true
] | Ir32 | Ir | A | [
"Ir"
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1
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
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77,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_val_515"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4531794084332105111059300 | 4531794084332105111059300151433121958371472725323089931451769892451386420946959222239550342810571604311719252601881324394687503808302159481389729111480266 | 2025-04-16T18:59:53 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -189.240856 | [
[
1.5749875,
1.20110877,
0.93706987
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[
0.3308501,
0.70179761,
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[
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[
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2.42855542,
1.17631828
],
[
0.15810535,
0.60245812,
-1.94182791
],
[
2.06577492,
-1.21937138,... | [] | null | null | null | null | null | null | 3.764708 | 1.84903 | null | CO_7763588757068663902693733 | 7763588757068663902693733715951077684961120639053704554658584782017516171571453757062866736963496770701878567236724083192741201985928869578413017351068598 | 12063347796094451420728472556499469274664661076908820971218264205926958480314696903712029181120809575236219799575699090498768547415643685397126724044970282 | [
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8.8
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] | [
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[
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5.88532102
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[
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[
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[
0.00767008,
7.85086051,
5.37407059
],
[
8.37466784,
2.07797612,
... | [
true,
true,
true
] | Mn32 | Mn | A | [
"Mn"
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1
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_val_417"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1052569413098756851791347 | 10525694130987568517913475006315336718464972332206876921174557416561958672625715631426641491276563562123942615399463012591442783117649898871390889039779554 | 2025-04-16T16:23:41 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -25.712286 | [
[
-0.14996721,
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-0.49275103
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[
0.16000852,
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[
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[
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[
-0.60389177,
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0.04690883
],
[
-0.19018832,
-0.020... | [] | null | null | null | null | null | null | 1.08201 | 0.61378 | null | CO_5210942709062831630914119 | 5210942709062831630914119624689222161308479294248917574880235297367269652626856279234527759823618710557068099269644269198744433392894982262125156945149776 | 8592901790764386660981898792678412063379181640813275576251308426884491789071171142403222345204185179206949210297261701679126431135666470695656189745277961 | [
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[
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0
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[
0,
0,
8.8
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] | [
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[
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1.22966782
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[
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[
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[
2.84596294,
7.27749871,
6.85642716
],
[
7.57102667,
4.19763555,
2... | [
true,
true,
true
] | AlCrInMgMnSiSnTi | AlCrInMgMnSiSnTi | ABCDEFGH | [
"Al",
"Cr",
"In",
"Mg",
"Mn",
"Si",
"Sn",
"Ti"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
22,
14,
24,
50,
13,
49,
25,
12
] | 8 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_1471"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4535290802591079684972697 | 4535290802591079684972697652075506639700891354315690816171929259829604806895918232515919948100011453040343942329434094648814266121720320466062453135641248 | 2025-04-16T18:46:05 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -20.945649 | [
[
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0.45958009,
-0.79250574
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[
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[
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[
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[
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-0.03476166,
0.49567939
],
[
1.12913596,
2.6305... | [] | null | null | null | null | null | null | 3.160322 | 1.459468 | null | CO_1193663718948364863245519 | 11936637189483648632455198967873998474687206976176369598857263828136038966825171896963841722713702290069351723936287347029737293404887817423891831188371109 | 1024518096526061497785463373924180687203249554916013241544883896867399693738309086925460090904556210683563050034064706741710756955482256697692241139400899 | [
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
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4.83918257,
2.13324954
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[
1.75228979,
8.54683166,
2.43396375
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[
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[
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[
0.40696867,
1.41343506,
6.56596829
],
[
6.96560982,
7.46969978,
... | [
true,
true,
true
] | Al2ClCuFeRuScZn | Al2ClCuFeRuScZn | A2BCDEFG | [
"Al",
"Cl",
"Cu",
"Fe",
"Ru",
"Sc",
"Zn"
] | [
0.25,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
29,
13,
13,
17,
30,
21,
44,
26
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_val_1272"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4545517142083443565596762 | 454551714208344356559676207306773967064188778778519105310360376149000436074919902750076510792501469988002786357222783031964042581163130298696556629843560 | 2025-04-16T17:08:48 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -202.395697 | [
[
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-8.43925117
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[
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2.42666631,
0.21883348
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[
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[
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[
-1.34623789,
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0.42993563
],
[
-1.69916579,
-0.44... | [] | null | null | null | null | null | null | 13.166753 | 5.48511 | null | CO_7382197368246520406250774 | 7382197368246520406250774623985378689034157920857550261426162950624335114238393232907181409944152069832503562664327549746656041102464512291803393041018172 | 10207205913188432837962024332509878716271461039609181452942326384309082439398953327139049497165546572784439269691422814877100279915632670065070450386993745 | [
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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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8.4035277
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[
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1.87594378,
3.95794678
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[
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3.46722042
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[
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7.34905292
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[
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0.40965364,
2.1774764
],
[
2.74954178,
7.39418319,
8... | [
true,
true,
true
] | Ir16N16 | IrN | AB | [
"Ir",
"N"
] | [
0.5,
0.5
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_496"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4539713311194070702547981 | 4539713311194070702547981083279695000211886592518809520475407259146698389305620400098858080375776834792942307492809822187303503272235338184684316428630079 | 2025-04-16T18:30:32 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -138.69439 | [
[
0.09820333,
0.10573067,
-0.2566295
],
[
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[
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[
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[
0.16745092,
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-1.78197039
],
[
-0.84248199,
1.530... | [] | null | null | null | null | null | null | 9.932855 | 3.550917 | null | CO_4300005954882177335565088 | 4300005954882177335565088109206181020020206863344133126346553729959852989147096177268339987955180011161335682640359608735722222242757435631734179699057994 | 9313785435708433776607715682769792695800286032484933559345148295355917470944680874987985402211569476906721774058462705788641365776529076327370496324040719 | [
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0
],
[
0,
8,
0
],
[
0,
0,
8
]
] | [
[
6.9373216,
6.60472488,
5.61771424
],
[
1.3716644,
1.96932696,
1.18221608
],
[
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0.56669672,
5.164468
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[
3.74297,
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[
1.65432064,
0.41134896,
2.96116904
],
[
7.5308236,
2.52155344,
5.9429... | [
true,
true,
true
] | CAlAu3BaClCoCr2CuF3In2MgMn4NPPd2PtSiTiV3Zn | AlAu3BaCClCoCr2CuF3In2MgMn4NPPd2PtSiTiV3Zn | A4B3C3D3E2F2G2HIJKLMNOPQRST | [
"Al",
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"Ba",
"C",
"Cl",
"Co",
"Cr",
"Cu",
"F",
"In",
"Mg",
"Mn",
"N",
"P",
"Pd",
"Pt",
"Si",
"Ti",
"V",
"Zn"
] | [
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0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.09375,
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0.125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125
] | [
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79,
79,
79,
29,
49,
49,
13,
9,
9,
9,
6,
78,
25,
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[
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[
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[
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true
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[
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17,
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77
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[
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true
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77
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6.... | [
true,
true,
true
] | H8Mo8Ti8Zn8 | HMoTiZn | ABCD | [
"H",
"Mo",
"Ti",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
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1,
1,
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1,
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42,
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42,
42,
42,
42,
42,
22,
22,
22,
22,
22,
22,
22,
22,
30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 4 | 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_4549529644646176122657841 | 4549529644646176122657841704692641198830839824290640286346888056732901520253823839762903621169362938695814596820309031929542189720864635897732549983332176 | 2025-04-16T15:09:28 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.851374 | [
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[
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[
0.31885105,
0.2019497... | [] | null | null | null | null | null | null | 3.559679 | 1.144593 | null | CO_7740932198502099522510032 | 7740932198502099522510032158462193649126109370078216414479958815683442950817745291417909191830848692008825114059495389224922607429053730211604177240832516 | 2750381554027031334022726168650194670776090658316226748653197486351304196212387817667048785543763697073704692037528760689721568584461545723291303963583459 | [
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[
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[
3.91860753,
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true,
true,
true
] | H2Cl4Cr2Fe2Li6Mg2Mo2O4S2Sn2Ti2Zn2 | Cl2CrFeHLi3MgMoO2SSnTiZn | A3B2C2DEFGHIJKL | [
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"Cr",
"Fe",
"H",
"Li",
"Mg",
"Mo",
"O",
"S",
"Sn",
"Ti",
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0.0625,
0.0625,
0.1875,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
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24,
50,
50,
3,
3,
3,
3,
3,
3,
1,
1,
22,
22,
26,
26
] | 32 | 12 | 3 | [
1,
1,
1
] | [
"hme21_val_783"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4549980547531769357643876 | 4549980547531769357643876997507566821298412319379360567680068982000582673928860375948656687642863333368946784522844885832142865072011480625274637226726944 | 2025-04-16T15:44:09 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -69.916597 | [
[
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[
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2.38622771
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[
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[
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[
0.09747526,
0.48760213,
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],
[
-2.84042111,
-2.50862847,... | [] | null | null | null | null | null | null | 5.306496 | 2.787441 | null | CO_5924928013951600227106191 | 592492801395160022710619112217764570446095471093003527868651507989349659900146558080508017973228086765303594988265285584749144299425624449946057989092847 | 4805456643000857516334876125311819163181658047897500842675031710331345880227620659664154714717833880006935358072794205772739942142676813474804523493500655 | [
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[
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[
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4.51565121
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[
1.47903945,
4.66760532,
... | [
true,
true,
true
] | Ba2Ca2Cr2Cu2Fe2Mn2O2Ti2 | BaCaCrCuFeMnOTi | ABCDEFGH | [
"Ba",
"Ca",
"Cr",
"Cu",
"Fe",
"Mn",
"O",
"Ti"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
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0.125
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29,
29,
8,
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25,
25,
56,
56,
20,
20,
26,
26,
22,
22,
24,
24
] | 16 | 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_1056036680613854589061146 | 10560366806138545890611465635206983131103653131498304349948960280299152029877975636215572304560240278650845273297411141004255465682923836657495495432421357 | 2025-04-16T18:16:20 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -143.433841 | [
[
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[
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[
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[
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0.4457598
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[
1.3219048,
-0.35666253... | [] | null | null | null | null | null | null | 4.038891 | 1.415654 | null | CO_4739493415744692888111485 | 4739493415744692888111485681493146052283829886687699705348140717939118400700427429662750172997815729430256097260651163557341945681645190830189093566537080 | 9632855367296152288135485291241842971860603618288768597692788139865066579257649856517465038790739830142330069522253610501000268897866539013406595045891059 | [
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[
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[
6.58583165,
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true,
true,
true
] | CH2Al3Au2Ba2CaCrFIn2Mn3Mo3NaOPtRhRu2SSi2SnTi | Al3Au2Ba2CCaCrFH2In2Mn3Mo3NaOPtRhRu2SSi2SnTi | A3B3C3D2E2F2G2H2I2JKLMNOPQRST | [
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"Ba",
"C",
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"Cr",
"F",
"H",
"In",
"Mn",
"Mo",
"Na",
"O",
"Pt",
"Rh",
"Ru",
"S",
"Si",
"Sn",
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] | [
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0.03125,
0.03125,
0.0625,
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0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
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22,
50,
20,
8,
25,
25,
25,
9,
24,
6,
79,
79,
44,
44,
11
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_368"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4574010040427592879562274 | 4574010040427592879562274814821586141581198259271006164445492901789162385361249896729967541450907543346404925118588741801087086275464425332944502456994285 | 2025-04-16T15:42:57 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -164.554844 | [
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[
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[
-1.00275572,
1.89272575,... | [] | null | null | null | null | null | null | 7.56602 | 2.032472 | null | CO_2087768824533387857464608 | 2087768824533387857464608294624277250344119820942650827856375288857244668705143481204013524505478962577096410472976949883836892284840406259418204592079953 | 9036818007504220404174758255660892584318333844320789037508674780341993101490210851843754408793751100880641119622702253416079411381119925022913865949132633 | [
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[
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[
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[
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[
2.3767722,
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1... | [
true,
true,
true
] | Au16Ti16 | AuTi | AB | [
"Au",
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] | [
0.5,
0.5
] | [
79,
79,
79,
79,
79,
79,
79,
79,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2411"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1054399534289466457245421 | 10543995342894664572454211166282618585771439857564916707302849928752875944327053184767921931682161016639984909012521036150911747703908907049196045209607686 | 2025-04-16T21:26:02 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -160.164292 | [
[
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[
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1.31189308
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[
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[
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[
0.27500753,
0.25... | [] | null | null | null | null | null | null | 3.503346 | 1.824973 | null | CO_9596467894792539087294809 | 959646789479253908729480985313185281232157058378431778675533358380899555288466921273476913748110227812258347001575438591785485751554479996723065772840036 | 11692886119289732152266561144506786960178548423620253775535071496066453333230403019866137252078467886022548326426329363044663544219634002587167220942088659 | [
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[
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[
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] | [
[
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[
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[
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[
6.50271776,
7.75330688,
5.85419176
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[
3.01515664,
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... | [
true,
true,
true
] | H2AlAuIr4K2Mn2MoN2NaNiPPb3PdPt2RhRu3SiVZn2 | AlAuH2Ir4K2Mn2MoN2NaNiPPb3PdPt2RhRu3SiVZn2 | A4B3C3D2E2F2G2H2I2JKLMNOPQRS | [
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"H",
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"Mn",
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"N",
"Na",
"Ni",
"P",
"Pb",
"Pd",
"Pt",
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0.03125,
0.09375,
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78,
79,
25,
25,
77,
77,
77,
77,
13,
7,
7,
28,
1,
1,
45,
14,
15,
42
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_373"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1054340442678626141604249 | 10543404426786261416042490989709046476011349666492348055211632068436306852249687536110298212237851324436351338840489345296023759859887548472706191316207089 | 2025-04-16T21:30:02 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -145.46794 | [
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[
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[
-3.36886569,
0.750002... | [] | null | null | null | null | null | null | 7.705527 | 1.667503 | null | CO_6289653717759119398434432 | 6289653717759119398434432496709756067428992924620904643158869464119390244385881847100520736502033473720480286118843750104001107332104841448893856690076035 | 5868382167715203516698104597900736270407581482713769445770620795119826076920518099707718725097940602921934324295135297683383529566407602405406091722702297 | [
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] | [
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[
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[
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[
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9.43292082
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[
7.3243786,
1.69642044,
... | [
true,
true,
true
] | Fe8K8O8Rh8 | FeKORh | ABCD | [
"Fe",
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"Rh"
] | [
0.25,
0.25,
0.25,
0.25
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26,
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19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1225"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4589817042224631848145142 | 4589817042224631848145142228121660814202848434111384269546788682473318595712728970431613043909416781207390492809245260693806279058667011021395417917007340 | 2025-04-16T18:58:19 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -43.036834 | [
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[
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[
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true,
true
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13
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true,
true
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true,
true
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8
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[
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true
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19
] | 32 | 2 | 3 | [
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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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77
] | 32 | 3 | 3 | [
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1,
1
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[
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[
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[
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true,
true
] | C2H2F4Fe2In2Ir2K2Mo2Na2O2P2Pt2Sc4V2 | CF2FeHInIrKMoNaOPPtSc2V | A2B2CDEFGHIJKLMN | [
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78,
78,
1,
1,
6,
6,
23,
23,
49,
49
] | 32 | 14 | 3 | [
1,
1,
1
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[
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1.10... | [] | null | null | null | null | null | null | 4.8226 | 2.236586 | null | CO_3379566787896862190533575 | 3379566787896862190533575165752951951959868026089988616601395819443471853163709721982177766168727637260067673940576033624124752710763688824563175305423405 | 6656607062341053337833693524500501901429862521138446696815539725478169170578122426680658669057621963880931603875756631266804173261012717124288991439911867 | [
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[
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true,
true
] | CAl2AuCaClCoCrCuKNaOPPt2Ru | Al2AuCCaClCoCrCuKNaOPPt2Ru | A2B2CDEFGHIJKLMN | [
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13,
20,
29,
27,
79,
19,
24,
8,
11
] | 16 | 14 | 3 | [
1,
1,
1
] | [
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[
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-0.25... | [] | null | null | null | null | null | null | 9.322219 | 2.423672 | null | CO_5058305930780148193166748 | 5058305930780148193166748092433645413973243340850010986803126301241472392720212669506145966583882984821556838995488353475168115613416029085032745067868562 | 6581536463200240560903169130049297774279490426419913289539001139664005940186095037084461796766008511691689468460537833486943697541341689264476045371534654 | [
[
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
2.71609659,
6.1379714,
7.85461327
],
[
7.06933779,
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7.91722131
],
[
5.17237398,
5.20002516,
2.88819573
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[
3.07661042,
1.11962761,
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[
4.47493438,
1.56136253,
0.67040961
],
[
2.27831947,
5.18447406,
... | [
true,
true,
true
] | Co8Cu8Ni8Sc8 | CoCuNiSc | ABCD | [
"Co",
"Cu",
"Ni",
"Sc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_2274"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4594270421347246213851602 | 459427042134724621385160250579919838615873738770922363884102068309454223728151769906755525522298267364980617471577590599619161621706799303215880539802296 | 2025-04-16T19:01:13 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -95.144595 | [
[
0.47684308,
-0.13055401,
0.13742917
],
[
0.60380792,
0.21353352,
0.72137677
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[
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0.12839082
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[
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[
0.61130081,
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-0.1581456
],
[
0.14438377,
-0.0173645... | [] | null | null | null | null | null | null | 4.169548 | 0.823092 | null | CO_1025771756364643010148755 | 10257717563646430101487556724981891261765636721618978426727140676802740838423319420336976338222708888857845154782465634631264316777373156582695168687596937 | 12501269614840043900913188537493693772123634334037914420806514926168840331890961930935435202981946017751047892737052355018767840512825569027894535203393676 | [
[
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
3.59271158,
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8.37626662
],
[
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7.20441348,
6.59834032
],
[
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0.13547072
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[
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5.41265437,
1.20860784
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[
2.85261416,
6.91479378,
1.9096213
],
[
0.95064869,
2.79192056,
... | [
true,
true,
true
] | Cu8In8Mo8Sn8 | CuInMoSn | ABCD | [
"Cu",
"In",
"Mo",
"Sn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
50,
50,
50,
50,
50,
50,
50,
50,
42,
42,
42,
42,
42,
42,
42,
42,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_825"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4600303716815892788978132 | 4600303716815892788978132441621524748962304418123884948003810736379443044809513939537652517648309642427275686946485153399165049555718546606716797195705552 | 2025-04-16T17:02:50 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -110.267117 | [
[
1.1121508,
-1.05938516,
0.93487678
],
[
-1.32291662,
-0.54757422,
1.53211943
],
[
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3.83916711
],
[
0.35276313,
-0.40088923,
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],
[
2.01654187,
2.0152856,
1.79386672
],
[
0.11445445,
-0.456727... | [] | null | null | null | null | null | null | 6.657778 | 2.536007 | null | CO_5314857300617811304011945 | 531485730061781130401194504754877076232953033556848775679413976371903715150682762994318949994731614832948014938114553041236805135555355544812873630464077 | 5706199805704275052335416474751138506294920989655615120916119407201203541734251986167389691206637946853509028256741628216855664881673862097473725394314069 | [
[
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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7.09300812,
6.0429864
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[
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4.1768291,
5.14855466
],
[
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7.10388351,
8.66000837
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[
3.88455628,
2.24660498,
5.3270932
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[
4.62633494,
8.61142427,
4.79724168
],
[
7.43984824,
4.52795086,
0... | [
true,
true,
true
] | Ag2Al6Ca4Co2Cu2Mo2P2Pb2Pd2Rh2Sn2V2Zn2 | AgAl3Ca2CoCuMoPPbPdRhSnVZn | A3B2CDEFGHIJKLM | [
"Ag",
"Al",
"Ca",
"Co",
"Cu",
"Mo",
"P",
"Pb",
"Pd",
"Rh",
"Sn",
"V",
"Zn"
] | [
0.0625,
0.1875,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] | [
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27,
47,
47,
30,
30,
20,
20,
20,
20,
45,
45,
13,
13,
13,
13,
13,
13,
50,
50,
29,
29,
82,
82,
46,
46,
23,
23,
15,
15,
42,
42
] | 32 | 13 | 3 | [
1,
1,
1
] | [
"hme21_val_1388"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4602373308585311249871058 | 4602373308585311249871058591579823208398489175198656477651552504526225757666737333424545218303879001389160128844588346874633382346015438470733329320976243 | 2025-04-16T21:52:07 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -70.984708 | [
[
-1.22670662,
-5.23005814,
-2.00592381
],
[
1.31196258,
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-1.07046213
],
[
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0.23358812,
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],
[
2.04769521,
2.19294427,
0.20956804
],
[
3.61263053,
-1.02304926,
-1.33607844
],
[
-0.92244597,
0.936... | [] | null | null | null | null | null | null | 5.734287 | 2.024409 | null | CO_6342564872503272993458444 | 6342564872503272993458444249096025329087728598912235214784075031548232524101311582156700791910481223922880899997234388016834220433005438773190237955446280 | 4528856291024538310985590731601832575320560541296691256766849225771325582853656491923122333488981012058389251495636884436223019042071133674627954715547186 | [
[
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
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[
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4.35763557
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[
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3.46201187,
2.17981236
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[
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6.37547143
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[
4.64047637,
2.24709698,
6.08545485
],
[
3.30791877,
0.03204722,
... | [
true,
true,
true
] | Cu8K8Li8S8 | CuKLiS | ABCD | [
"Cu",
"K",
"Li",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
16,
16,
16,
16,
16,
16,
16,
16,
19,
19,
19,
19,
19,
19,
19,
19,
3,
3,
3,
3,
3,
3,
3,
3,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1051"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1017646971894971468169160 | 10176469718949714681691602576531413614610442771181076899318640091240825987998800256848526309748427011801217374916206567643876735221746068716297543222495759 | 2025-04-16T15:43:48 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -98.739384 | [
[
-0.401398,
-1.17921235,
-0.35782622
],
[
-1.17067438,
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-0.58202521
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[
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1.27223783,
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],
[
-0.35010821,
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-0.63029866
],
[
-0.5222294,
0.48145981,
-0.62126464
],
[
0.84539993,
1.18... | [] | null | null | null | null | null | null | 6.07538 | 1.968206 | null | CO_1298516899624481813346789 | 12985168996244818133467895204487769607263092153945518385415443608372474833056405095868038502457876466520963451738401119272963060844195954637028925027404085 | 9856943113076289105070349691469979697685707496316412703033527526312449885200533700822632955703776907743943563527617851071966090124981389165262668135219493 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
8.03382932,
2.25736148,
8.03067725
],
[
7.33707964,
4.188811,
6.99415974
],
[
2.37974387,
6.1809755,
5.88224745
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[
3.3512937,
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3.80907798
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[
6.66023098,
5.23329699,
2.36614726
],
[
3.64574496,
2.02226358,
7.... | [
true,
true,
true
] | Ag4F6K4N2Na2Ni2S2Sc2Si2Sn2Zn4 | Ag2F3K2NNaNiSScSiSnZn2 | A3B2C2D2EFGHIJK | [
"Ag",
"F",
"K",
"N",
"Na",
"Ni",
"S",
"Sc",
"Si",
"Sn",
"Zn"
] | [
0.125,
0.1875,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125
] | [
9,
9,
9,
9,
9,
9,
30,
30,
30,
30,
50,
50,
14,
14,
47,
47,
47,
47,
21,
21,
28,
28,
16,
16,
11,
11,
19,
19,
19,
19,
7,
7
] | 32 | 11 | 3 | [
1,
1,
1
] | [
"hme21_val_260"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1017748461822744268790671 | 10177484618227442687906719200714087118515711185374556790579071706341458323979043010992250171485876878705231613488668389242686520328313129070552396553618617 | 2025-04-16T19:00:21 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -125.070048 | [
[
0.66650046,
-0.41245337,
0.26648212
],
[
-1.04661565,
1.06120514,
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[
0.21058677,
1.03152228,
-0.10214996
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[
1.77181897,
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-2.12471907
],
[
0.42363683,
0.65216138,
-3.03271808
],
[
-0.09061212,
2.03263... | [] | null | null | null | null | null | null | 4.325723 | 2.030378 | null | CO_7217945207783903062407829 | 7217945207783903062407829867029008750090929536406394185797282079101761600069853944851452534757331432450222337387746721099235481579479888888134381352147385 | 702658163576871922777821317974861106320118431401497684826762848540727519808310286299625727375578960598115531108814161682196243545244030656807157152333224 | [
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0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
8.26963711,
8.65729902,
5.96648404
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[
7.24848441,
5.29775083,
6.56042226
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[
8.26321258,
4.96322948,
0.16682081
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[
1.00739126,
4.88131142,
6.15419605
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[
3.65916135,
0.51503153,
3.09876943
],
[
1.23681114,
6.536002,
... | [
true,
true,
true
] | CAg2AlBa2Ca2ClCrFFe2In3Ir2Li2MgMnNa2NiPdRu2Sc2Sn2 | Ag2AlBa2CCa2ClCrFFe2In3Ir2Li2MgMnNa2NiPdRu2Sc2Sn2 | A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST | [
"Ag",
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"Ba",
"C",
"Ca",
"Cl",
"Cr",
"F",
"Fe",
"In",
"Ir",
"Li",
"Mg",
"Mn",
"Na",
"Ni",
"Pd",
"Ru",
"Sc",
"Sn"
] | [
0.0625,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.09375,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.0625,
0.0625,
0.0625
] | [
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11,
77,
77,
44,
44,
20,
20,
3,
3,
9,
49,
49,
49,
26,
26,
12,
46,
25,
56,
56,
21,
21,
47,
47,
50,
50,
28,
6,
13,
17,
24
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_val_599"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1017788639201508846186761 | 10177886392015088461867611917360214684159881845264111395355027075647832660755444010774521803120505330296801583807948884707804564795173409447274262612979243 | 2025-04-16T18:43:09 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -98.960741 | [
[
0.51946844,
0.37111746,
0.75414821
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[
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0.38959507
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[
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[
0.37944499,
1.01891212,
0.40789213
],
[
1.69587184,
3.3805657,
0.6503487
],
[
0.03381725,
-0.78615395,... | [] | null | null | null | null | null | null | 10.957138 | 3.713429 | null | CO_6638305327031657856933790 | 6638305327031657856933790350271738602509458824661364219764905837145793260374878018967749140158504456842623173560615977352315975972464853166603260586005246 | 9008261814110289499083052178443509582746255914726519297572314099756127668236571823812590294088260571783392098910465761177474959663724494019154924185313276 | [
[
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
8.04614466,
0.7265346,
1.78288317
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[
6.0234871,
6.81372446,
2.58983305
],
[
8.65982779,
6.70313697,
1.81730428
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[
2.01578036,
3.39933334,
5.96889304
],
[
0.21635161,
0.89041154,
7.34457522
],
[
6.70292075,
6.06283858,
... | [
true,
true,
true
] | Au8Co8Na8O8 | AuCoNaO | ABCD | [
"Au",
"Co",
"Na",
"O"
] | [
0.25,
0.25,
0.25,
0.25
] | [
11,
11,
11,
11,
11,
11,
11,
11,
27,
27,
27,
27,
27,
27,
27,
27,
79,
79,
79,
79,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_839"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1056761220960695576631550 | 10567612209606955766315504284397457744779670949462168583774444264196674224126103309449352710834631692701873671044572176877200338170374670861662731620944921 | 2025-04-17T18:16:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -84.84429 | [
[
-0.39962654,
1.27975601,
1.0477274
],
[
0.00889223,
1.00289069,
0.97315431
],
[
-0.08080005,
0.09050884,
-1.3458629
],
[
1.56480865,
0.17148034,
0.17878245
],
[
0.74211104,
-1.43195359,
-0.66557795
],
[
-0.24461844,
-1.9139494... | [] | null | null | null | null | null | null | 3.204568 | 1.782833 | null | CO_5444876538543916422083120 | 5444876538543916422083120932727664879451937601202987596433048402318503869926928205753116303419130009375260465027752318873302743838937421807590440355177921 | 733340642179610425604126244622471627688338844360369236311130411420616054102185270285259327688049503914902617240858932292767035794748966439527266693713971 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
2.46113991,
8.35919181,
4.02243362
],
[
3.49287699,
5.46530054,
4.42854104
],
[
8.66709694,
3.37745962,
7.35935376
],
[
4.83575946,
3.46463594,
0.30409298
],
[
7.46148946,
0.15081211,
2.74446832
],
[
3.53081793,
4.19655377,
... | [
true,
true,
true
] | K16S16 | KS | AB | [
"K",
"S"
] | [
0.5,
0.5
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_777"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4607089481931424162213017 | 4607089481931424162213017579640567263391100370127539742580463604974957253233408866050459289889469522193658221840582072194847163291286501482051994696432488 | 2025-04-16T17:15:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -83.00818 | [
[
1.04065251,
-3.236263,
-0.07767882
],
[
0.213121,
1.0359857,
0.09734609
],
[
-0.97573464,
0.5429813,
0.98458901
],
[
-0.51984313,
1.17631609,
0.79009619
],
[
6.52036445,
-2.47687241,
-0.95594642
],
[
0.05748408,
0.54053751,
... | [] | null | null | null | null | null | null | 7.040162 | 2.46863 | null | CO_5998279306080247716713678 | 5998279306080247716713678147661485915750986003282787490001253810954905255783567942075324855115997550521473667605530474492045117246413168707675654907777204 | 10201318677871483715320170433267666975456945507501329535448706349206080675878228852174469140481274988936305000606613935092526284554819522632416321234843864 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.92355837,
1.09337712,
0.95815104
],
[
6.6622915,
6.44088113,
4.72321978
],
[
5.02851897,
8.38812102,
5.37937893
],
[
1.72913778,
0.51654126,
4.9275358
],
[
7.63337969,
5.6102046,
7.78362191
],
[
5.59340584,
2.22032633,
2... | [
true,
true,
true
] | Ca16Mo16 | CaMo | AB | [
"Ca",
"Mo"
] | [
0.5,
0.5
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_1677"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4607031413143481884198862 | 4607031413143481884198862675413226145083035457200511349950688843136335387063119364768859631094807642265037871323604057895608511408686992705691243588060509 | 2025-04-17T18:26:41 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -133.501665 | [
[
-1.98357275,
-0.32145565,
0.65976413
],
[
0.20166205,
-1.91260891,
2.25911766
],
[
1.10133123,
-3.7196751,
-1.38135519
],
[
0.61195198,
0.80629308,
-1.38946652
],
[
-0.63342224,
-0.48186988,
1.17660057
],
[
0.03250489,
0.62882... | [] | null | null | null | null | null | null | 5.5575 | 1.997429 | null | CO_5069421156792893939547751 | 50694211567928939395477512361782982746422704962338721713258716299985037799403922501763528867825018350645392814141584427296334996508765787317718775099926 | 8764042734110164948104058407396095599612422000079709780731043184113876252077671132018238893821642668069020619786511258590523399416548354779927790057964594 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
6.23493323,
7.94143786,
8.05651774
],
[
5.18412664,
5.29611993,
7.48959156
],
[
8.4330187,
6.69321831,
1.73619389
],
[
1.6991355,
7.47626739,
3.32543763
],
[
0.5667149,
5.87145856,
4.88890125
],
[
3.7532147,
6.47689319,
0.... | [
true,
true,
true
] | Al16V16 | AlV | AB | [
"Al",
"V"
] | [
0.5,
0.5
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2127"
] | 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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