HME21 - High-temperature Multi-Element 2021 -- ColabFit
Collection
Datasets from HME21 in ColabFit format • 3 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001783445469240967244296 | 10017834454692409672442962413153856638657217385389269200170173549464297871555990594093656922908310768253484550776292992384758054485974481650967443926963476 | 2025-04-16T16:56:16 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -180.512274 | [
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[
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... | [] | null | null | null | null | null | null | 4.221562 | 1.635646 | null | CO_1223215233055403111038605 | 12232152330554031110386051808517517013156217462676724221753531411763861132509462093846100102897671832609018487439247416220525515761498368753889359724558883 | 11548061532180768264303035802315997697216952109221266205989849202296762662292683071435956375983673440052162225727447157501111126586168921063094861803699801 | [
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"hme21_val_1339"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4934927791926870757588784 | 4934927791926870757588784635581785145754125429831531736387186227932680941571424530744136838065959723609559578123722596746553116172611498794709631275987677 | 2025-04-16T18:22:38 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -24.474648 | [
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0.299958... | [] | null | null | null | null | null | null | 3.398042 | 1.453812 | null | CO_1078084674512131098252583 | 10780846745121310982525832400950752624668049950254289980859714934512144045731395111704867513612631264671206616234833953006136762078666647241556846669439985 | 5216164698315775558267229347597652423929464614138614440161600027339504926514369839447829694720082530496619177466482327655533110356840744873378847145390951 | [
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"hme21_val_1435"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4925710316163895948328351 | 4925710316163895948328351464975681423676938648894450103316050294442999703333940289195041092827993056985879934189212900597543716322659448936431188942941441 | 2025-04-16T15:14:03 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -137.268254 | [
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1.1104388... | [] | null | null | null | null | null | null | 4.156898 | 1.866486 | null | CO_1031689247824083914144631 | 10316892478240839141446315211287641015615400672509773449102208847426576923186520768609971752097359874148174372614156901889675057692554042602180574013725707 | 12454325148603999772963586067420418331946959100641190607941425057491497745759631857570002729544961120708705810846828660089654109213926163075121411503131167 | [
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[
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true
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"hme21_val_2409"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1005276474946066340671129 | 10052764749460663406711291139032542814847970695921528329000991534784151669466846393845522210395567841223016968786872480898688153871723724649577902412202575 | 2025-04-16T21:43:25 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -108.325828 | [
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[
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[
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"hme21_val_2360"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1005401512813643060579179 | 10054015128136430605791799086441522361664612096212367435052626234844971219365001608306256996010574292455286093190150585685576641783832056753117109815189380 | 2025-04-16T21:14:40 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -43.911584 | [
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[
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0.21011... | [] | null | null | null | null | null | null | 2.704479 | 1.469605 | null | CO_2666879058797169963523166 | 2666879058797169963523166057545756737117745000662047969908593282933628829968128543123969627386342066123008515860830154734404769707650774609152650349030155 | 611687692978651516151709982455312671223688296364603708449516538196596950418632980841363032255874629362461959862637656245772059290720567577264312402201540 | [
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"hme21_val_1842"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1005596409720442824520693 | 10055964097204428245206937720056144428908814424301826914137423015029455513096738969810000647000925406590453434878318328186000387160113185874583980130288828 | 2025-04-16T18:29:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -65.289103 | [
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0.6826534... | [] | null | null | null | null | null | null | 5.708387 | 2.166994 | null | CO_1213959603120793040721442 | 12139596031207930407214425361957622301246291079042997997599235264313197986746805624134264700531773714888066337096917477422610063679868552552792584116908671 | 7148745443155578995735275605547916946769377282851374436966514627664155310871162781705724563075301675758978468980676566822044199686800618580019791741008298 | [
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true,
true
] | Ba8Mg8Mn8Ni8 | BaMgMnNi | ABCD | [
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] | 32 | 4 | 3 | [
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] | [
"hme21_val_15"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003417362088390549576951 | 10034173620883905495769516998514021055435430396201867839438854871251980483682867496215893702677520358506908175925040098639263074785785432891837476306621532 | 2025-04-16T18:28:12 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -75.260233 | [
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[
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... | [
true,
true,
true
] | Co16Mg16 | CoMg | AB | [
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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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End of preview. Expand in Data Studio
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 validation. ColabFit, 2023. https://doi.org/10.60732/5bc5a5cc
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 validation. ColabFit, 2023. https://doi.org/10.60732/5bc5a5ccThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 validation
Description
The validation set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Dataset authors
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Publication
https://doi.org/10.1038/s41467-022-30687-9
Original data link
https://doi.org/10.6084/m9.figshare.19658538.v2
License
CC-BY-4.0
Number of unique molecular configurations
2498
Number of atoms
69420
Elements included
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Pd, Pt, Rh, Ru, S, Sc, Si, Sn, Ti, V, Zn
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
4.32 MB
Size of the auto-converted Parquet files:
4.32 MB
Number of rows:
2,499