JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 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_1000808989385722087188596 | 10008089893857220871885964994343881539643238485027573266731392605052083094891678891146054806181794386621826605466411009070645585419832267709708861613065746 | 2025-04-16T16:49:41 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.348717 | null | null | null | null | null | CO_4278567029629095968032080 | 4278567029629095968032080070337123477980995487357068835392965062283451269529391111660363083739143731959330565575386610556172742065732223564142223920708275 | 7874756702935379099681066637465383950511765657775304300373463263139576138753928588782780582938133059879468295465323245015696385572352906172201939336985562 | [
[
0,
3.183798,
3.183798
],
[
3.183798,
0,
3.183798
],
[
3.183798,
3.183798,
0
]
] | [
[
0,
0,
0
],
[
1.591899,
1.591899,
1.591899
],
[
4.775697,
4.775697,
4.775697
]
] | [
true,
true,
true
] | CuEuGe | CuEuGe | ABC | [
"Cu",
"Eu",
"Ge"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
29,
63,
32
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_475526"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7489/MD_8443171618237175301937489.json | null | {"_oqmd_entry_id": 852071, "_oqmd_stability": 0.24484837916666702, "hash": "8443171618237175301937489372397082288866741512985243470211759165507306460442490232486268668070268102910412803809149286095349612663932890828414139895668550", "id": "MD_8443171618237175301937489"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000822092290278380404027 | 10008220922902783804040278497482875375788149211862936415349275161859905684928914617165995928217922293472447494551975455936295762045796261160785195047604542 | 2025-04-16T18:46:47 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.050094 | null | null | null | null | null | CO_6288660540954301837126839 | 6288660540954301837126839811025117076475933223552558057834706780251069369406331693967363319281867527872817785099365178616948391785290474433935038739844129 | 4297439549367090902835983022216768465127495036330391552715567670954837547198837504639486225242092855662558696958731270687567344136117958692521979807667951 | [
[
0,
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3.232839
],
[
3.232839,
0,
3.232839
],
[
3.232839,
3.232839,
0
]
] | [
[
1.6164195,
1.6164195,
1.6164195
],
[
4.8492584999999995,
4.8492584999999995,
4.8492584999999995
],
[
3.232839,
3.232839,
3.232839
],
[
0,
0,
0
]
] | [
true,
true,
true
] | HfNiRuSb | HfNiRuSb | ABCD | [
"Hf",
"Ni",
"Ru",
"Sb"
] | [
0.25,
0.25,
0.25,
0.25
] | [
72,
28,
44,
51
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_486743"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0728/MD_7066478443367151818820728.json | null | {"_oqmd_entry_id": 821764, "_oqmd_stability": 0.616386944730044, "hash": "7066478443367151818820728164134320245317443571327759321463472700250466735287520111715039505671092711235214986678851231648091489711664270958662868318406093", "id": "MD_7066478443367151818820728"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000890445371865523576486 | 10008904453718655235764861454062244271111194324591879615839075549500219441684637253303469426821619785118240410530270677630947855996697776886406179884348361 | 2025-04-16T17:26:05 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.130187 | null | null | null | null | null | CO_5527111038563418870825746 | 5527111038563418870825746975971767658651787225483999947764479109234224258417406938815656945614762758190057196172582001202031831289074819931323865642822046 | 2713444135423920566121667825197368428850887496313606934448999262095869448837018167457400373407477885116863669370750438022696208836982480188829117282958237 | [
[
2.100813,
2.100813,
0
],
[
0,
4.201625,
0
],
[
0,
0,
2.967552
]
] | [
[
0,
0,
0
],
[
2.100813,
4.2016255000000005,
1.483776
]
] | [
true,
true,
true
] | STc | STc | AB | [
"S",
"Tc"
] | [
0.5,
0.5
] | [
16,
43
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"all_oqmd_2993"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6235/MD_5821792151159272605376235.json | null | {"_oqmd_entry_id": 336723, "_oqmd_stability": 0.47514970249999944, "hash": "5821792151159272605376235399328664376225315807250729016259572116869203581272401032633123934357877562474240026782698061925701183202059238541846296268503064", "id": "MD_5821792151159272605376235"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000892895969981468805886 | 1000892895969981468805886253007733438321509924257479160826044841546934991584559283706992698438043298143265694374311146792717372580019793723832807519019281 | 2025-04-16T17:42:42 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.360172 | null | null | null | null | null | CO_3754728382096446579664288 | 3754728382096446579664288129920842776560910003586251835652370639634839874612797745737957568491020810990377103716635913465386017772861623007626396731464336 | 8708196662335078989080440912319213475235025407544489814480646368175312662999769566953447220389018945793484015716742202866940850679869397014786346640112388 | [
[
0,
3.68437,
3.68437
],
[
3.68437,
0,
3.68437
],
[
3.68437,
3.68437,
0
]
] | [
[
0,
0,
0
],
[
3.68437,
3.68437,
3.68437
],
[
1.842185,
1.842185,
1.842185
],
[
5.526555,
5.526555,
5.526555
]
] | [
true,
true,
true
] | Hg2PbYb | Hg2PbYb | A2BC | [
"Hg",
"Pb",
"Yb"
] | [
0.5,
0.25,
0.25
] | [
80,
80,
82,
70
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_191727"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0953/MD_1121091398209898932210953.json | null | {"_oqmd_entry_id": 514636, "_oqmd_stability": 0.030128462634104, "hash": "1121091398209898932210953232868638812215864890278828079629247467345253953986086827908925442920185954874345411631034270828665665956438199999715244298162219", "id": "MD_1121091398209898932210953"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000805575610360686317451 | 1000805575610360686317451636630897342029915126499440534376777770944828354282620332004022893786822837041979688214415929747948839446014971397900988522246030 | 2025-04-17T18:48:22 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.567213 | null | null | null | null | null | CO_9811522205502557691021690 | 9811522205502557691021690161425358214277449366022184720522433256944994264792910438277142939964738803780486430402907004011435948566486444499703310527807105 | 5789470028533277347884413652819149290886259157234062864017239061585572968706397894923966055085641085764065203297840829379062228698132472067899480892987491 | [
[
0,
3.00424,
3.00424
],
[
3.00424,
0,
3.00424
],
[
3.00424,
3.00424,
0
]
] | [
[
1.50212,
1.50212,
1.50212
],
[
0,
0,
0
],
[
4.50636,
4.50636,
4.50636
],
[
3.00424,
3.00424,
3.00424
]
] | [
true,
true,
true
] | CoOs2Ru | CoOs2Ru | A2BC | [
"Co",
"Os",
"Ru"
] | [
0.25,
0.5,
0.25
] | [
27,
76,
76,
44
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_652745"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4468/MD_4025858254267228390184468.json | null | {"_oqmd_entry_id": 1044310, "_oqmd_stability": 0.573322738125, "hash": "4025858254267228390184468381353866483250519219773590191524368332634373096927594018032930442949025941662509865220305097637460779609672180317764972855820266", "id": "MD_4025858254267228390184468"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000817682740793176845242 | 1000817682740793176845242936372668135402442472373314339343514376664591970459489615735584309883203160465570255646794852263471260940541604841491960260577997 | 2025-04-16T21:12:08 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.096052 | null | null | null | null | null | CO_2311356163837482428254294 | 2311356163837482428254294973768310070625622897431924406656999633066979575760047208581695999919813253256086772215545320576578958448404352640063550206518199 | 12609297511479122900774070208589665042978114676351649990461383932116965898265722747423085736378913238801514795707521878633837719621418291706871737700991007 | [
[
0,
2.879944,
2.879944
],
[
2.879944,
0,
2.879944
],
[
2.879944,
2.879944,
0
]
] | [
[
0,
0,
0
],
[
1.439972,
1.439972,
1.439972
],
[
4.319916,
4.319916,
4.319916
]
] | [
true,
true,
true
] | AsMnTc | AsMnTc | ABC | [
"As",
"Mn",
"Tc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
33,
25,
43
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_731531"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4407/MD_5583677501875594657914407.json | null | {"_oqmd_entry_id": 582085, "_oqmd_stability": 0.279745504251802, "hash": "5583677501875594657914407051867707230212087103536244049664827200599143396820635841675716840355932398872456026637950823715463103539844869489841170776308837", "id": "MD_5583677501875594657914407"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000824431648297205667420 | 10008244316482972056674208147452967472367559526124923689177642695594047935786431005692788883700306556628570553938928295548728035615878611673035440175490486 | 2025-04-16T21:56:50 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.231358 | null | null | null | null | null | CO_1184560692482006889360975 | 1184560692482006889360975721940569464980559633200107622526513296004255511109474201669535833588325877284291827439050926507534746178626356150063898341009854 | 4641363199382043192804153560660902928154642245299818787457157502031576963525909742923641295456607406948542094272099992303342967590245484551998335029497510 | [
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0,
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[
4.559337,
0,
4.559337
],
[
4.559337,
4.559337,
0
]
] | [
[
2.2796685,
2.2796685,
2.2796685
],
[
6.839005500000001,
6.839005500000001,
6.839005500000001
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CsRbV | CsRbV | ABC | [
"Cs",
"Rb",
"V"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
55,
37,
23
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_460213"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9813/MD_9891723129465449106959813.json | null | {"_oqmd_entry_id": 839348, "_oqmd_stability": 1.2325639066727, "hash": "9891723129465449106959813606088734952675407822862197194756541174789232943828965782196667436653461345981994030870916476802636191769056072139946677316225893", "id": "MD_9891723129465449106959813"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000846589464618667925098 | 10008465894646186679250984758705572150218683934488794217640476409234768138529231366528848833310440815194221476324488321811972298413740105215356397610872661 | 2025-04-16T21:57:13 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 1.02 | unknown | -2.496464 | null | null | null | null | null | CO_1029349259418022488414935 | 10293492594180224884149356695091931607600585384777313232496545019127764653454929744770129653436126161209009367796828610400512044864919247593065980335605100 | 382780353316205250078764363591604959379848757535419886836142231607412513701957779170480760823779671689495743875287107441501533004547644620918102906763011 | [
[
10.384214,
0,
0
],
[
-3.461405,
9.790332,
0
],
[
-3.461405,
-4.895165,
8.478676
]
] | [
[
0,
0,
0
],
[
5.192107,
0,
0
],
[
-1.7307025,
4.895166,
0
],
[
3.4614045,
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0
],
[
-1.7307025,
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4.239338
],
[
3.4614045,
-2.4475825,
4.239338
],
[
-3.461405,
2.4475834999999995,
4.239338
... | [
true,
true,
true
] | Cr8Gd12Li12O48 | Cr2Gd3Li3O12 | A12B3C3D2 | [
"Cr",
"Gd",
"Li",
"O"
] | [
0.1,
0.15,
0.15,
0.6
] | [
24,
24,
24,
24,
24,
24,
24,
24,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 80 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_816283"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1590/MD_6907051870532025995671590.json | null | {"_oqmd_entry_id": 1282583, "_oqmd_stability": 0.167731345176513, "hash": "6907051870532025995671590513322962665510082498646574114685464588685004837655225754896107138732234728877529387767625846560318708122447983805422049941746996", "id": "MD_6907051870532025995671590"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000847182228558326731127 | 10008471822285583267311275715419953864010336318438681643423993258581562143189986765934694075690130417912354723743016115026067370076431492325584763554235478 | 2025-04-16T17:11:24 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.117555 | null | null | null | null | null | CO_4047269272150458770438545 | 4047269272150458770438545052807480188207334089855541719030781309054839279227604190165723933188681933863482500962557212515114263903939364341546362407575612 | 9739767938139457440647274981812603053183084430992903213524672344460826261796334406625356473621478653680163034410392337759046109788139000824938110742044522 | [
[
4.322165,
0,
0
],
[
0,
4.322165,
0
],
[
0,
0,
4.322165
]
] | [
[
2.1610825,
2.1610825,
2.1610825
],
[
2.1610825,
2.1610825,
0
],
[
2.1610825,
0,
2.1610825
],
[
0,
2.1610825,
2.1610825
],
[
0,
0,
0
]
] | [
true,
true,
true
] | EuO3Pt | EuO3Pt | A3BC | [
"Eu",
"O",
"Pt"
] | [
0.2,
0.6,
0.2
] | [
63,
8,
8,
8,
78
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_34370"
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PO_1000829039340017507876066 | 1000829039340017507876066843612188868673861322774345318655947362120404017804632210256424313236271252107252713421078171770705140570116132226928634996927027 | 2025-04-16T17:58:31 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.40074 | null | null | null | null | null | CO_1160926757536134752129902 | 11609267575361347521299022385275447778754479959582898029156431339989795215329609321042691147742720240904409429040590564602282253259407656022213915204022454 | 8572902407299827544375251030061252607103789844349611622997854866042205645411597803225286727487724295632143300681526297800568238711933757699782365990730718 | [
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[
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[
5.5188435,
5.5188435,
5.5188435
],
[
0,
0,
0
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] | [
true,
true,
true
] | AgFeK | AgFeK | ABC | [
"Ag",
"Fe",
"K"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
47,
26,
19
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0,
0,
0
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PO_1000812401355527841379472 | 10008124013555278413794727333698527667394163263488101915265572976363432886145213145827267070494319317269887402053154728248818096169502743055765781060212884 | 2025-04-16T19:03:50 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 3.659 | unknown | -0.736882 | null | null | null | null | null | CO_1006189040391939041847338 | 10061890403919390418473380535486457719743346958604613855327107367006369059366565305682341448643837878844213244934156509475598561159058049264021275019344804 | 9721535653584242372723711642770744624802181785930375183364955372034840959976017453166653757307352403044085031848987501131138434350490719014279372978436649 | [
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[
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[
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5.3477805375
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[
0,
0,
0
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... | [
true,
true,
true
] | Pb2Pt2Sm2 | PbPtSm | ABC | [
"Pb",
"Pt",
"Sm"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
82,
82,
78,
78,
62,
62
] | 6 | 3 | 0 | [
0,
0,
0
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PO_1000825864418093887019154 | 10008258644180938870191540297370753734198752555231978335153493529604059788044734545543240910416518940202537037944295793117040320598751877032050923166908218 | 2025-04-16T21:13:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 4.685 | unknown | -3.14166 | null | null | null | null | null | CO_3110411129403163386220576 | 3110411129403163386220576549706759366458164050022114080018538597821854857134267237914479355361601928446153895224396218195710039411367136613620930555047964 | 10994964404922467713600001075498353569891544727268620292229948305042538885081568340247161104179346626758115778441985674331035563916410887226812751360395274 | [
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[
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[
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6.15038112,
2.9242146780000002
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[
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4.5273... | [
true,
true,
true
] | Hf8K8O20 | Hf2K2O5 | A5B2C2 | [
"Hf",
"K",
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0.2222222222222222,
0.2222222222222222,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
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0,
0,
0
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PO_1000873087926112345032055 | 10008730879261123450320550993145521900245502138539123838071778289511952654588900206987993382833459960506885620107807800882181399846208032299002372615241919 | 2025-04-16T21:09:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.056725 | null | null | null | null | null | CO_1058400808308688516841713 | 10584008083086885168417131523194212018480517189968495801464259945442217702340536845151305732320115552301635776316094412901483841838455525884745703648158465 | 12345586353581296103604421032458454221724863037951092920192147776514927206464873335106337674952687671384998241817166333208639748689095616605470787057535760 | [
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[
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[
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] | [
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[
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1.8327,
1.8327
],
[
5.4981,
5.4981,
5.4981
]
] | [
true,
true,
true
] | BiMgSn | BiMgSn | ABC | [
"Bi",
"Mg",
"Sn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
83,
12,
50
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0,
0,
0
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PO_1000852728679569194773790 | 10008527286795691947737908311947238067547890595228882436443711334377368046041910208899323441064381338372126549814315269808821874598325636064521346415568384 | 2025-04-16T15:42:27 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -1.691496 | null | null | null | null | null | CO_6887439632617892398089329 | 6887439632617892398089329061273508224322653689945417886935376578375706137214616353333012527054855500548463780836785253897004735340656852425916815572376797 | 1126057095559029213024681634731203601355593160387885946717793975473242516233757650747609405277111006723969662274724936042558798221936843872031509167139382 | [
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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
] | Np2O8Tc4 | NpO4Tc2 | A4B2C | [
"Np",
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"Tc"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
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93,
8,
8,
8,
8,
8,
8,
8,
8,
43,
43,
43,
43
] | 14 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3270/MD_1084776692504201927713270.json | null | {"_oqmd_entry_id": 433566, "_oqmd_stability": 0.627462109515579, "hash": "10847766925042019277132707471995856703878253220712943186690064214881978816950294082139738309950961362414234886059297723958053904899607093512647913284788243", "id": "MD_1084776692504201927713270"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000869290047306586303081 | 10008692900473065863030812111472937861427345319548271410338148421472913050559834336913006678050600006190563873737160448703165786942211419215561572477466818 | 2025-04-16T20:39:54 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.794792 | null | null | null | null | null | CO_1295400805510127669007642 | 12954008055101276690076426917259445779030295949469900026652354257261929072629075490049741554079613335766506966285995147437649207858268573538857847992856300 | 4366045923629809863613126984070683377459340289334259825819444973025697021043744596524614814781931678590648370042025069837822195770887638421802483667033423 | [
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[
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[
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[
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[
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4.01404664... | [
true,
true,
true
] | Cs2Cu2Mo3 | Cs2Cu2Mo3 | A3B2C2 | [
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"Cu",
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] | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
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55,
55,
29,
29,
42,
42,
42
] | 7 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3535/MD_1076208723373045444703535.json | null | {"_oqmd_entry_id": 1007376, "_oqmd_stability": 0.794792005714285, "hash": "10762087233730454447035356869054956793125549546900906213973129562839944460872046214461656541059787709250924528896878309145296274954680804648581567837120828", "id": "MD_1076208723373045444703535"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000850042942093536552602 | 10008500429420935365526027193237063978876220690871376487623941594918162857555763578974267720619035211660606323107237997746750891779579394319806790995949326 | 2025-04-16T18:52:09 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.452258 | null | null | null | null | null | CO_1572919599626328455467267 | 1572919599626328455467267769475585519245166715407237176421476483494805432896740685646611710843703131550512495334506853794402763595765343491333625928917345 | 8772971019010878033271257217387164074837498021498194958293610521245805696051395493690971643582359550862374101320570577192769818281646751025159353273917009 | [
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[
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[
4.878156000000001,
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4.878156000000001
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] | [
true,
true,
true
] | AuMg2W | AuMg2W | A2BC | [
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"W"
] | [
0.25,
0.5,
0.25
] | [
79,
12,
12,
74
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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[
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[
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true,
true,
true
] | Pt4Rb2S6 | Pt2RbS3 | A3B2C | [
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"Rb",
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] | [
0.3333333333333333,
0.16666666666666666,
0.5
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78,
78,
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78,
37,
37,
16,
16,
16,
16,
16,
16
] | 12 | 3 | 0 | [
0,
0,
0
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[
1.5786875,
1.5786875,
1.5786875
],
[
0,
0,
0
],
[
4.7360625,
4.7360625,
4.7360625
]
] | [
true,
true,
true
] | AgCuTe | AgCuTe | ABC | [
"Ag",
"Cu",
"Te"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
47,
29,
52
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_738666"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7909/MD_3150993926850530438177909.json | null | {"_oqmd_entry_id": 853542, "_oqmd_stability": 0.01460782062307301, "hash": "3150993926850530438177909496586792748706751384620182595856483805836750203159766253082380272194077784807994674314919513524909315984184161200601525404129725", "id": "MD_3150993926850530438177909"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000826623822909346461657 | 1000826623822909346461657118623756417675642347465086469590791831336125554441760409170133333928206423007673046808522037870519748692676871277645525510074548 | 2025-04-16T19:57:30 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.977713 | null | null | null | null | null | CO_8652449592767883083646952 | 8652449592767883083646952440912644289583743328821380216126458396415062328018998966181692220426439136927159348828918952783181822673893306667378502826385860 | 4211554056116470318809844145255133059168701242934858644546496250618454828290955316779237734683457256724009930359674214837134899071878047895780050427341783 | [
[
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4.033229
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[
4.033229,
0,
4.033229
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[
4.033229,
4.033229,
0
]
] | [
[
2.0166145,
2.0166145,
2.0166145
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[
6.049843500000001,
6.049843500000001,
6.049843500000001
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CaRbW | CaRbW | ABC | [
"Ca",
"Rb",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
20,
37,
74
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_696094"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6161/MD_5335785582009935310346161.json | null | {"_oqmd_entry_id": 969582, "_oqmd_stability": 1.97771267333333, "hash": "5335785582009935310346161820151589829781387569112843327520532735471663967379534366511993636250712620190969804920671610021223924080351134157431858050989737", "id": "MD_5335785582009935310346161"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000877949994426853389155 | 10008779499944268533891554190479924684972339605321606403842639524551305578566405578819803600537672506875098202706006220817724517214061288109931395025543387 | 2025-04-16T21:09:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.183111 | null | null | null | null | null | CO_1312699689699224194193348 | 1312699689699224194193348198109075815488265792961498951313794596546896730510974395687949633761898073561250504985087046698475769638019731879496909570303670 | 9427403346722016769250399242167674589123310463872600534934742385521214619634278427191734160434208004364287257292059016507360223625267711808495117617819481 | [
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[
3.744385,
0,
3.744385
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[
3.744385,
3.744385,
0
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] | [
[
1.8721925,
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1.8721925
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[
0,
0,
0
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[
3.744385,
3.744385,
3.744385
],
[
5.6165775,
5.6165775,
5.6165775
]
] | [
true,
true,
true
] | BLa2Te | BLa2Te | A2BC | [
"B",
"La",
"Te"
] | [
0.25,
0.5,
0.25
] | [
5,
57,
57,
52
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_24920"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7584/MD_1176497979914436486307584.json | null | {"_oqmd_entry_id": 384809, "_oqmd_stability": 0.790842897968752, "hash": "11764979799144364863075845191910410074242028920607210100187048836292090498525310140571169070922608246401964826756208775755425076588049292576022754361357003", "id": "MD_1176497979914436486307584"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000873266544015582472515 | 10008732665440155824725151724397669380300909794951719997271420869804150418444154267430700220095601730770272516215945098877842246256504326316437850077527380 | 2025-04-16T21:57:13 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.936441 | null | null | null | null | null | CO_2560111186368609222993888 | 2560111186368609222993888943169439692416560528280794586445863220616005671604606057696007985531565435208662419135208284968660084674748513748165851185992945 | 13005663567865523832568915063839452858133498059012986306058994818544192068760818928062934262186747211473830376834857379487438443568766978149759673917992474 | [
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[
3.272843,
0,
3.272843
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[
3.272843,
3.272843,
0
]
] | [
[
1.6364215,
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1.6364215
],
[
0,
0,
0
],
[
4.9092645,
4.9092645,
4.9092645
]
] | [
true,
true,
true
] | BTlY | BTlY | ABC | [
"B",
"Tl",
"Y"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
5,
81,
39
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_416845"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6839/MD_1173118792426165992156839.json | null | {"_oqmd_entry_id": 575878, "_oqmd_stability": 1.3804207421729644, "hash": "11731187924261659921568399117053600953800746506188761507979627171992383977358281495798055562086405803252410791776862700686095150999802392915718155499256075", "id": "MD_1173118792426165992156839"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000824066076241232298068 | 10008240660762412322980689945660234133655749344206671527165250250858657802095709159527405139432858009799172909396020446735389011715598837537914069086543225 | 2025-04-16T21:51:46 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.323098 | null | null | null | null | null | CO_1289197007800434023522834 | 12891970078004340235228341175298187537573862925382604279762457654809160844065228416168643612050575689410757706357897717945692282675142410824162458104940425 | 1124689778328700870004330957688399654123848236352149562393856538898077809466012644284259378998643598191854812666514510815216142370979065778169733000647574 | [
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[
3.224195,
0,
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[
3.224195,
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0
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] | [
[
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[
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1.6120975
],
[
0,
0,
0
],
[
4.8362925,
4.8362925,
4.8362925
]
] | [
true,
true,
true
] | SnTcTi2 | SnTcTi2 | A2BC | [
"Sn",
"Tc",
"Ti"
] | [
0.25,
0.25,
0.5
] | [
50,
43,
22,
22
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_325123"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8968/MD_9852937824620560194798968.json | null | {"_oqmd_entry_id": 736532, "_oqmd_stability": 0.1553633996875, "hash": "9852937824620560194798968704200596532337201776551471475973442341601889657023849446099845383962594022780751859214609933125741404455107411384223749931451347", "id": "MD_9852937824620560194798968"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000828361678074273386147 | 10008283616780742733861478976683626767195388603742679088499748462644498584384047190084724256701086024265834915751713711318376092283513171824114255470814083 | 2025-04-16T21:57:13 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.91905 | null | null | null | null | null | CO_1116444305821723758391357 | 1116444305821723758391357198023791132400748466674974532790709847313859129511602873202828344915022246217949894990467880413490323377783157444697351470526677 | 8680772986117662100526050878823401596860979604682464645636703238381229011177580563802562348294683834037192175092030607787864198260182989571731822405689455 | [
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0,
0
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[
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3.459388716,
0
],
[
0,
0,
21.049952905
]
] | [
[
0,
0,
10.5249764525
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[
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2.307412273572,
1.7913509922155
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[
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1.1519764424280001,
5.13618850882
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[
-0.001997279006000072,
2.307412273572,
8.756780408480001
],
[
1.9992762850060002,
1.15197644242800... | [
true,
true,
true
] | LiTe6Zr3 | LiTe6Zr3 | A6B3C | [
"Li",
"Te",
"Zr"
] | [
0.1,
0.6,
0.3
] | [
3,
52,
52,
52,
52,
52,
52,
40,
40,
40
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_611475"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1363/MD_3257327420688946243641363.json | null | {"_oqmd_entry_id": 1376103, "_oqmd_stability": 0.0, "hash": "3257327420688946243641363535592419588780011868504216454532774186521533888303389098865634629129859424726104137327700102896849564122374310601137749193180282", "id": "MD_3257327420688946243641363"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000863128363703468671345 | 10008631283637034686713451821227856534562607448170971165096020036337994487409505779746386286972207559135645646936917135006180219850868988686402813089440258 | 2025-04-16T21:09:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.121878 | null | null | null | null | null | CO_4167497995294914055288275 | 4167497995294914055288275336855948676771972749569101722672667253967108157195255876346154086993769392362272176447520336372754553228753211476222870783622219 | 7423229875243273075687523391151773270993937916763057972267673383393563878820528582711822232137164594603857859679308522807098862834044812773383018180834462 | [
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[
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[
3.990897,
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0
]
] | [
[
0,
0,
0
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[
3.990897,
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3.990897
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[
1.9954485,
1.9954485,
1.9954485
],
[
5.9863455,
5.9863455,
5.9863455
]
] | [
true,
true,
true
] | Er2HoNd | Er2HoNd | A2BC | [
"Er",
"Ho",
"Nd"
] | [
0.5,
0.25,
0.25
] | [
68,
68,
67,
60
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_47692"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9401/MD_1137743656494396445319401.json | null | {"_oqmd_entry_id": 438187, "_oqmd_stability": 0.121878102916668, "hash": "11377436564943964453194011610765299491278630076245249296661750035713823066623898745481236247251611047554812396151834597012526897679955656254129975313999456", "id": "MD_1137743656494396445319401"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000874198720803722728229 | 10008741987208037227282297249134942399090546928280885329356196624756412085577504191642236221089650620961587426397262986153615361635148706966760055488883902 | 2025-04-16T18:52:40 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.738401 | null | null | null | null | null | CO_3038539328019302249283377 | 3038539328019302249283377280971786872203570460664232535222526902989294608247553320803447738973918418421871757925085598101837864866226118758351216524344792 | 3783266814703360138465339419921685279712470607289899639312137152915512351579144526773876890321227375143574867070470854402682177868956246031328083598696574 | [
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[
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[
3.287938,
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0
]
] | [
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0,
0,
0
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[
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[
1.643969,
1.643969,
1.643969
],
[
4.931907,
4.931907,
4.931907
]
] | [
true,
true,
true
] | Re2SbTe | Re2SbTe | A2BC | [
"Re",
"Sb",
"Te"
] | [
0.5,
0.25,
0.25
] | [
75,
75,
51,
52
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6666/MD_7348503485775658659946666.json | null | {"_oqmd_entry_id": 541390, "_oqmd_stability": 0.791921644178162, "hash": "7348503485775658659946666409049986665244223115240337679068856380503274606816318462805610770048358032307455999274518833332255285872327828603697804078205309", "id": "MD_7348503485775658659946666"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000866946343276843717277 | 10008669463432768437172777454685467084043843762825613309582358742895447166885216810825650391968156365116960078970855767199587644333304316972280153150477930 | 2025-04-16T20:47:45 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.346529 | null | null | null | null | null | CO_1122748184430849048558163 | 11227481844308490485581636268893768733697934212592480077469502318607595842797487824623190774618244485046914510873023965425441261550725327650026674657238627 | 5391414228988047994181572586413690590876166568563503719551739154952615584610951081686932093835375891987567728083769588572077490487701326328855644762497523 | [
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[
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[
2.01809,
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] | [
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[
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4.395074
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[
0,
2.01809,
2.197537
],
[
2.01809,
0,
2.197537
]
] | [
true,
true,
true
] | SnTi3 | SnTi3 | A3B | [
"Sn",
"Ti"
] | [
0.25,
0.75
] | [
50,
22,
22,
22
] | 4 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7560/MD_3661768386972810815167560.json | null | {"_oqmd_entry_id": 303728, "_oqmd_stability": 0.024118946249999995, "hash": "3661768386972810815167560834505230084597404847055875015219181963387594898605000302438925127614626164489927881454158313994564416231881731904443197414265740", "id": "MD_3661768386972810815167560"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000887455806590736808450 | 10008874558065907368084500394595010998276050810283581535262739507021126287934021542331775237640264123631345620180534281001298457594436056869895880579465045 | 2025-04-16T21:43:25 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 3.438 | unknown | -2.581744 | null | null | null | null | null | CO_3443173461908366684403615 | 3443173461908366684403615494502310937762199392098141191502997329956934002299333850890633845566959494560186144096931422157509587847400232701856701035888188 | 3991174526150008305619569266939080723205800859678847347809288890327326327557849300567124236236615827981782095103944723331236436081930286931950328809581134 | [
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[
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] | [
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[
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],
[
11.96332704,
1.063333195,
3.7819335
],
[
9.39975696,
... | [
true,
true,
true
] | Nb8O24Zn4 | Nb2O6Zn | A6B2C | [
"Nb",
"O",
"Zn"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
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30,
30,
30,
30
] | 36 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_280735"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8076/MD_9045808046762917144948076.json | null | {"_oqmd_entry_id": 6722, "_oqmd_stability": 0.0, "hash": "9045808046762917144948076053906422219793702621280642504915801686687070469381268966260741359842878792689758457482486541746197028577124398206240178740749915", "id": "MD_9045808046762917144948076"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000805974417099709230371 | 10008059744170997092303715693442420963996515469339411548146285432774878598580071077031047494318861282395790346360488034726066061542555914342540714475781286 | 2025-04-16T16:56:02 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.18371 | null | null | null | null | null | CO_5993030059004527336022523 | 599303005900452733602252362258599470885370915614154768875508187282859219733507893981307979144832383382410661273585885113687680704152758091860330541451242 | 4586520024940693261384925187012125647407158668988960651069666872889998566910637625086561637907446917928056701749043061747095341501273315772232057243494134 | [
[
0,
3.053709,
3.053709
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[
3.053709,
0,
3.053709
],
[
3.053709,
3.053709,
0
]
] | [
[
4.5805635,
4.5805635,
4.5805635
],
[
0,
0,
0
],
[
1.5268545,
1.5268545,
1.5268545
],
[
3.053709,
3.053709,
3.053709
]
] | [
true,
true,
true
] | FeInNiRu | FeInNiRu | ABCD | [
"Fe",
"In",
"Ni",
"Ru"
] | [
0.25,
0.25,
0.25,
0.25
] | [
26,
49,
28,
44
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_383728"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0107/MD_6232228171201261322700107.json | null | {"_oqmd_entry_id": 797109, "_oqmd_stability": 0.286265419999999, "hash": "6232228171201261322700107178538344419080052810560063208065140171715288642432472875361018249796873916589927213818461465450545892995989885021403385911715907", "id": "MD_6232228171201261322700107"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000862418095460689095672 | 10008624180954606890956720029296015556391317339253760085909593885096936898821966807018981567900782242822224211207638948103275496079691201639988203099170637 | 2025-04-16T17:11:08 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.313864 | null | null | null | null | null | CO_1243043392068159760013710 | 1243043392068159760013710018294894321205879932758907050939425793836077127588907918447412856377970984020407206343697324398256526387994663320166947110969188 | 11206053788802451206200779740592229280856856817449304681069784202384110169597003002515466645539460555576612115171119464429020021904796217531291738933376257 | [
[
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[
3.163685,
0,
3.163685
],
[
3.163685,
3.163685,
0
]
] | [
[
0,
0,
0
],
[
4.7455275,
4.7455275,
4.7455275
],
[
1.5818425,
1.5818425,
1.5818425
],
[
3.163685,
3.163685,
3.163685
]
] | [
true,
true,
true
] | As2FeTa | As2FeTa | A2BC | [
"As",
"Fe",
"Ta"
] | [
0.5,
0.25,
0.25
] | [
33,
33,
26,
73
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_718413"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0531/MD_8182521778495671815100531.json | null | {"_oqmd_entry_id": 1112731, "_oqmd_stability": 0.7332523308333332, "hash": "8182521778495671815100531166310636594203915425374569513743472689958432541095213680288484322272027456937429493919370129294510009126674163880896187412323180", "id": "MD_8182521778495671815100531"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000835667729584536692559 | 10008356677295845366925598282815164870047551129836311607042363364858977512252611804361874167583036140998597479821430651308484911933781093186159065684302629 | 2025-04-16T16:55:24 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.037826 | null | null | null | null | null | CO_1233211467888882861943132 | 12332114678888828619431329279701375902181243656919848961069656341639899668589135075815733787111970757874287458160723538595141802980176281422628383491407329 | 7598048207774611297947718711546423174883836684403723441111915843752953294157946866327164721030279005371495121446189868594102347881175117067790787808947813 | [
[
0,
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3.078086
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[
3.078086,
0,
3.078086
],
[
3.078086,
3.078086,
0
]
] | [
[
0,
0,
0
],
[
4.617129,
4.617129,
4.617129
],
[
1.539043,
1.539043,
1.539043
],
[
3.078086,
3.078086,
3.078086
]
] | [
true,
true,
true
] | AlCrMoW | AlCrMoW | ABCD | [
"Al",
"Cr",
"Mo",
"W"
] | [
0.25,
0.25,
0.25,
0.25
] | [
13,
24,
42,
74
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_364476"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1810/MD_1107576652094848851871810.json | null | {"_oqmd_entry_id": 781580, "_oqmd_stability": 0.18392993203833, "hash": "11075766520948488518718109311703577199025769505164194005059731010370482538219998684080749069066514360372881415017404391465404799476544092249129934961889943", "id": "MD_1107576652094848851871810"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000836240909932401651674 | 10008362409099324016516744033078568762735167592987110550217823401680685244189465698137603896410310312006426232713853527293396770374747800491925114084513170 | 2025-04-16T17:50:00 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.26239 | null | null | null | null | null | CO_2524275994305237077585159 | 2524275994305237077585159628906307123588115386644374175782831077628292222372257883349278622896374288724232885667579761963552797835501810362895007240224549 | 8407672523353967253762980247551338652502952890234907750510922692991284355844324617219395261234758259567044059764032627547889387642100288440418870302612383 | [
[
0,
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3.643067
],
[
3.643067,
0,
3.643067
],
[
3.643067,
3.643067,
0
]
] | [
[
1.8215335,
1.8215335,
1.8215335
],
[
3.643067,
3.643067,
3.643067
],
[
0,
0,
0
],
[
5.4646004999999995,
5.4646004999999995,
5.4646004999999995
]
] | [
true,
true,
true
] | CaCd2Sn | CaCd2Sn | A2BC | [
"Ca",
"Cd",
"Sn"
] | [
0.25,
0.5,
0.25
] | [
20,
48,
48,
50
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_232113"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7216/MD_9038076260022808104347216.json | null | {"_oqmd_entry_id": 555562, "_oqmd_stability": 0.15502890499999944, "hash": "9038076260022808104347216409179945971104041002819755917576801539905017140080515964988606107422268332011115623687129205152593606223231717712718260787590787", "id": "MD_9038076260022808104347216"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000866209810000799298579 | 10008662098100007992985794285830937362007146881339229926232817789670144322363212321094422318878266519657635457776953181129488714940680876298925409042803331 | 2025-04-16T21:38:17 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.550732 | null | null | null | null | null | CO_5470259733276084664433397 | 5470259733276084664433397491606318567737454676687672657053776759401859806029536297090007580244906419553781193985152529818997600645125071319736711985629254 | 645240315795750829364235481362031560082695187312188442384013116293485955721290138087981755228756247136472958024038735055074503807835865628292333802945475 | [
[
0,
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3.459831
],
[
3.459831,
0,
3.459831
],
[
3.459831,
3.459831,
0
]
] | [
[
1.7299155,
1.7299155,
1.7299155
],
[
5.1897465,
5.1897465,
5.1897465
],
[
0,
0,
0
]
] | [
true,
true,
true
] | NaPrPt | NaPrPt | ABC | [
"Na",
"Pr",
"Pt"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
59,
78
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_246483"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0619/MD_3185735238553882364320619.json | null | {"_oqmd_entry_id": 567313, "_oqmd_stability": 0.194838626777305, "hash": "3185735238553882364320619432277550971535450682012841558552520993882221924900811735263616413959448211529877891570594028778438820354017893784836077549307773", "id": "MD_3185735238553882364320619"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000869604880707651397245 | 10008696048807076513972456506346114928924549549581867439341774605903829560105723160809022873225052324703549950095991073444424641979123354013360974456253909 | 2025-04-16T21:43:25 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -1.0627 | null | null | null | null | null | CO_1324081214217628915550795 | 13240812142176289155507958137533362741157416328329979949881582323899645304477857088913986139866532792904884764276774633641365072401205243429633558255179502 | 10963610832704689774614904287410106968089176099195554291688492792242162305585402817294248050278238346575221624615752659329652413998945715987048151133689809 | [
[
3.849962043,
0,
0
],
[
0,
3.849962043,
0
],
[
0,
0,
8.861876669
]
] | [
[
0,
1.9249810215,
2.3927067006300002
],
[
1.9249810215,
0,
6.46916996837
],
[
0,
0,
4.4309383345
],
[
1.9249810215,
1.9249810215,
4.4309383345
],
[
0,
0,
0
],
[
1.9249810215,
1.9249810215,
0
],
[
1.9249810215,
0... | [
true,
true,
true
] | As2Cd2O2Ti2 | AsCdOTi | ABCD | [
"As",
"Cd",
"O",
"Ti"
] | [
0.25,
0.25,
0.25,
0.25
] | [
33,
33,
48,
48,
8,
8,
22,
22
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_550267"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0999/MD_1154166382103324530050999.json | null | {"_oqmd_entry_id": 1084485, "_oqmd_stability": 0.439302505057197, "hash": "11541663821033245300509996317192408360792894060898726136916304192813485272308770446359425799115740715429937651617920030893293228575334158104047825591423784", "id": "MD_1154166382103324530050999"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000819415898573928474414 | 10008194158985739284744148182383767918048977580900641797693323192792378508804297011665803955163057491545461130490668691594946386085123645514982386801230870 | 2025-04-16T21:09:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.071833 | null | null | null | null | null | CO_4858646029053776019652837 | 4858646029053776019652837425027255196062572746961333126728024536947964244865508557291913934271601925235471874204862285240023162990355498190632096250173916 | 11441573318284308495275423466587730131812887865469976678498490284016586734012067657273280296424791925062966687484141580335730737669366272382267284555499649 | [
[
0,
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3.088671
],
[
3.088671,
0,
3.088671
],
[
3.088671,
3.088671,
0
]
] | [
[
1.5443355,
1.5443355,
1.5443355
],
[
4.6330065000000005,
4.6330065000000005,
4.6330065000000005
],
[
0,
0,
0
]
] | [
true,
true,
true
] | AuBIn | AuBIn | ABC | [
"Au",
"B",
"In"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
79,
5,
49
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_663976"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8338/MD_6690222724631963603418338.json | null | {"_oqmd_entry_id": 889520, "_oqmd_stability": 1.2257912874364547, "hash": "669022272463196360341833850771424415624299179799526065471473615527336025203995006988183615757323168933054711587075540266108110309234070284677149610720321", "id": "MD_6690222724631963603418338"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000840128127931944047923 | 10008401281279319440479230585220866927252875300029049248712794663293001136222873207942676348764648365378800609370386615838104121009264899090213822501585776 | 2025-04-16T20:48:22 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.353928 | null | null | null | null | null | CO_3771911730278788727703305 | 3771911730278788727703305689961277570324806496702969873789046625003972848548868293198567753705937011876360861299907371620742966269260291851508610844392089 | 2606227767699684682386239305035084980356990657742416995218353685981181202239424987305211914735780046308179021896823465486877266069418268121188021295243934 | [
[
0,
3.117489,
3.117489
],
[
3.117489,
0,
3.117489
],
[
3.117489,
3.117489,
0
]
] | [
[
1.5587445,
1.5587445,
1.5587445
],
[
3.117489,
3.117489,
3.117489
],
[
4.6762335,
4.6762335,
4.6762335
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CuRhScZn | CuRhScZn | ABCD | [
"Cu",
"Rh",
"Sc",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
29,
45,
21,
30
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_341693"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5950/MD_1286013413149576387815950.json | null | {"_oqmd_entry_id": 763159, "_oqmd_stability": 0.206919645969618, "hash": "12860134131495763878159500417262513713590192061118139996304610956141713282414809192125029508645178344507730531792988568808278038528590379532404535601235618", "id": "MD_1286013413149576387815950"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000801928788548004633108 | 10008019287885480046331083122442069599446930604214397136226542816031093100464948221436915756484880693533584126307134618138750686999675448901393975422110016 | 2025-04-16T15:44:28 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0.329 | unknown | -0.638041 | null | null | null | null | null | CO_6797016511882253260105714 | 6797016511882253260105714405817431673227293031883217483058962540699471545551488894816491416233294640219353201812955981767457174983387366371986282288182480 | 3426488204103496038685087402073408177767548858461493153006243924031573567530339046185107050701197245099512590741157049497330759161110530486997680831659671 | [
[
6.004027,
0,
0
],
[
0,
11.59596,
0
],
[
0,
0,
3.601554
]
] | [
[
5.2054914089999995,
0.37107072,
1.800777
],
[
2.311550395,
0.555446484,
1.800777
],
[
4.731173276,
2.16844452,
1.800777
],
[
2.857916852,
2.24961624,
1.800777
],
[
5.859930351999999,
3.54836376,
1.800777
],
[
1.7291597759999997,
... | [
true,
true,
true
] | B16Er4Mo4 | B4ErMo | A4BC | [
"B",
"Er",
"Mo"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
68,
68,
68,
68,
42,
42,
42,
42
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_268884"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8609/MD_3560490816188242742098609.json | null | {"_oqmd_entry_id": 28372, "_oqmd_stability": 0.0, "hash": "3560490816188242742098609923734948659008344247287531199842218424540000740527743846640962709235428202238760819393723093514377139553360433702606343687425034", "id": "MD_3560490816188242742098609"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000876695254188763334429 | 10008766952541887633344291339670127460418916658520247209268959606104937895039612794275562203942161151724415950649129368678052949458493778372247593790162484 | 2025-04-16T16:08:23 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0.541 | unknown | -1.223533 | null | null | null | null | null | CO_1194236690811115658266539 | 11942366908111156582665397872774573893423749859504493457280135887430115342695704803534788252317754322697547467667314394097914625035914237146553424958018808 | 5197361608836969399465546550293077776897814198547390169258594475011469612317724397356269102623906647687665554525776825452482074325963355095772203859699476 | [
[
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0
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[
0,
7.402895,
0
],
[
0,
0,
7.786098
]
] | [
[
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1.58421953,
0.6882910632
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[
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5.28566703,
3.2078723759999996
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[
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4.578225624
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[
4.123781681,
2.1172279699999996,
7.1009213760000005
],
[
3.112064798,
1.843320855,
1.05112323
... | [
true,
true,
true
] | Mn4O4S4Sn4 | MnOSSn | ABCD | [
"Mn",
"O",
"S",
"Sn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
25,
25,
25,
25,
8,
8,
8,
8,
16,
16,
16,
16,
50,
50,
50,
50
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_659161"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2943/MD_1129001680865647732662943.json | null | {"_oqmd_entry_id": 1048521, "_oqmd_stability": 0.112190819999995, "hash": "11290016808656477326629434739657777383122843539661983699814048174395309894119025968176111651271296277715085085212261460765459793874290320025295500299499093", "id": "MD_1129001680865647732662943"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000819129179144090509361 | 10008191291791440905093614738710850305533703313493771183153409998110440954152602231208221898440585532392098574275188585980759879540234855256414516502253953 | 2025-04-16T17:26:47 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.056624 | null | null | null | null | null | CO_8291273151054423371119674 | 8291273151054423371119674164083881116869810059199295402665307757926947011600799487057682414519186569535272732914823072908998795163513111085351020825900930 | 2970984804395899979849514093404652286633870269759173998518719284776655726094019678277762102571107231823703940916780423292439449930037990345447143320553711 | [
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[
3.456088,
0,
3.456088
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[
3.456088,
3.456088,
0
]
] | [
[
1.728044,
1.728044,
1.728044
],
[
5.184132,
5.184132,
5.184132
],
[
0,
0,
0
],
[
3.456088,
3.456088,
3.456088
]
] | [
true,
true,
true
] | EuHfZn2 | EuHfZn2 | A2BC | [
"Eu",
"Hf",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
63,
72,
30,
30
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_164468"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1435/MD_1424097398926964288241435.json | null | {"_oqmd_entry_id": 483217, "_oqmd_stability": 0.252871694375, "hash": "1424097398926964288241435421811483981454295093909354704803309402981148250718400848232563053080510466313751028805708620030753640662324408328004632320610746", "id": "MD_1424097398926964288241435"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000807357357468277415215 | 10008073573574682774152153056875868235154290531526551792634096714038905349756720839564577541861909442963702907432000505276197607504881596759297110602089703 | 2025-04-16T17:13:47 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.043998 | null | null | null | null | null | CO_1245055999440219374191247 | 12450559994402193741912476335586974160331483553004853504428403035905347594377914302849644101283635407377325468522022307192281428898183085051079086167903591 | 13335868866706950900759446318740965878348519411404687332502882348636700857938429153616120675722993758728262457828868255400048640208630547109383604947320493 | [
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0,
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3.071825
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[
3.071825,
0,
3.071825
],
[
3.071825,
3.071825,
0
]
] | [
[
0,
0,
0
],
[
1.5359125,
1.5359125,
1.5359125
],
[
4.6077375,
4.6077375,
4.6077375
]
] | [
true,
true,
true
] | InPtRh | InPtRh | ABC | [
"In",
"Pt",
"Rh"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
49,
78,
45
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_781773"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2706/MD_6361089892950012215802706.json | null | {"_oqmd_entry_id": 888008, "_oqmd_stability": 0.414483837898616, "hash": "6361089892950012215802706250616910712147188436073744689679564960020279229647772782997616986638144050534211774505942604421622710516472800667234291163232278", "id": "MD_6361089892950012215802706"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000824915495867832887726 | 10008249154958678328877268562706321280585544429128691838888178271170521752455903758684098837734673831100218481996976346260675260886785428149915972295657170 | 2025-04-16T18:33:38 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.131535 | null | null | null | null | null | CO_1101264212523257325318257 | 11012642125232573253182579201692901335082797410431801356959652904173184855060998928410091220323157042960177066524718021197763026054222440331560198169246824 | 9470517633560926087821432789913157272542167440173813952370234638398364721347112290368895385515474936842366002023015972939973775451835104887540478096753118 | [
[
0,
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[
4.104865,
0,
4.104865
],
[
4.104865,
4.104865,
0
]
] | [
[
2.0524325,
2.0524325,
2.0524325
],
[
0,
0,
0
],
[
4.104865,
4.104865,
4.104865
],
[
6.1572975,
6.1572975,
6.1572975
]
] | [
true,
true,
true
] | NdPm2Pr | NdPm2Pr | A2BC | [
"Nd",
"Pm",
"Pr"
] | [
0.25,
0.5,
0.25
] | [
60,
61,
61,
59
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_129321"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6418/MD_4644450355554812374706418.json | null | {"_oqmd_entry_id": 401367, "_oqmd_stability": 0.131534945625, "hash": "4644450355554812374706418299029563290049376864157921996680002218635409240730838252797515605331797623470378857136759741347093050135626155237542891082593990", "id": "MD_4644450355554812374706418"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000848754830843858291703 | 10008487548308438582917031986887529517286132106935998165696293127814135349563011273482961868415677747489937646421964552746222490944490336342587059989760615 | 2025-04-16T15:44:44 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.713659 | null | null | null | null | null | CO_5493643759974047476944606 | 5493643759974047476944606702470603436751960468467770538279309173993126208977973096061678415536961693694192965406294603162060129900242043268149154986993306 | 3169010503482915515571785454562622563114030848084168457216366214349927524647049097930833370750369398842337612625716258522757405216441955454242818980450015 | [
[
0,
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[
3.369341527,
0,
3.369341527
],
[
3.369341527,
3.369341527,
0
]
] | [
[
0,
0,
0
],
[
3.369341527,
3.369341527,
3.369341527
],
[
5.0540122905,
5.0540122905,
5.0540122905
]
] | [
true,
true,
true
] | MoPaSn | MoPaSn | ABC | [
"Mo",
"Pa",
"Sn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
42,
91,
50
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_595862"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1458/MD_8189920428172013540541458.json | null | {"_oqmd_entry_id": 924085, "_oqmd_stability": 0.911599807187256, "hash": "818992042817201354054145874490428800027230198911997424937371533568459089168664421787369179687891219798688783583032447100108206179564728400662609132846213", "id": "MD_8189920428172013540541458"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000821233217444305714178 | 10008212332174443057141787751662535340371543213345945339010424252578243540233780718105951520932921336723260544494525746593008163161155468499020397400848464 | 2025-04-16T16:50:51 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.678389 | null | null | null | null | null | CO_1153362958789287680546481 | 11533629587892876805464812563169726869816896902601596906381696288137202128114768858505718865724964884677674217527474332065119161025591607594905717031260280 | 13177285533676205598495397919474742200603275961583695879186814705106360066214315044660821716344457087808681295921171040666837384500666339344821687088590981 | [
[
0,
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3.103029
],
[
3.103029,
0,
3.103029
],
[
3.103029,
3.103029,
0
]
] | [
[
4.6545435,
4.6545435,
4.6545435
],
[
1.5515145,
1.5515145,
1.5515145
],
[
3.103029,
3.103029,
3.103029
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CrNiOsPb | CrNiOsPb | ABCD | [
"Cr",
"Ni",
"Os",
"Pb"
] | [
0.25,
0.25,
0.25,
0.25
] | [
24,
28,
76,
82
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_358121"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6916/MD_8043975213660894210256916.json | null | {"_oqmd_entry_id": 775682, "_oqmd_stability": 0.685648174094079, "hash": "804397521366089421025691616752318982476460918473986235868118260786155419398116580420002998079441456572367241157047805427072733363971574604953027213986075", "id": "MD_8043975213660894210256916"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000895818349899972777981 | 10008958183498999727779811547690923394332071776486989341520494928076612705800021843783550372520475779787760107385625042137431686253273969608233391634738676 | 2025-04-16T17:07:30 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.015739 | null | null | null | null | null | CO_1021561348542538609088241 | 10215613485425386090882419591842278929836653004378436733271561338581557489115700527679805703615569199273893248536745397999485900105554212048914982355375149 | 3688691956565308645694230199908319025152263573338172482350066261087155140239303238870797680627672407877392241743028602112172920610864198100395859985825292 | [
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0,
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[
3.113587,
0,
3.113587
],
[
3.113587,
3.113587,
0
]
] | [
[
1.5567935,
1.5567935,
1.5567935
],
[
0,
0,
0
],
[
4.6703805,
4.6703805,
4.6703805
]
] | [
true,
true,
true
] | AsAuTi | AsAuTi | ABC | [
"As",
"Au",
"Ti"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
33,
79,
22
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_785477"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6415/MD_6296356093102509111136415.json | null | {"_oqmd_entry_id": 946946, "_oqmd_stability": 0.616041247325566, "hash": "6296356093102509111136415481333693391324943521650562015816974353352599335369956222443658822539039883520266310904534679443595467116977664370163293470894426", "id": "MD_6296356093102509111136415"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000845397651413619287467 | 10008453976514136192874674581448000550215736555946973551355356858069245816398625326699138480870369843480797087306189871115201679014656604554976403324750799 | 2025-04-16T18:26:36 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.591646 | null | null | null | null | null | CO_1236727555747374763698037 | 12367275557473747636980371095986053182295158547004810778612749209142890122296209487584628637868653901757500399828202522179430670311444434660467663937308993 | 8923222505561744143031793862719763241732968392079550281879102068943865502009252097604483492290410030381964444252344982729056484627762114652739631668163966 | [
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[
3.192876,
0,
3.192876
],
[
3.192876,
3.192876,
0
]
] | [
[
4.789314,
4.789314,
4.789314
],
[
3.192876,
3.192876,
3.192876
],
[
0,
0,
0
],
[
1.596438,
1.596438,
1.596438
]
] | [
true,
true,
true
] | FeMgSbW | FeMgSbW | ABCD | [
"Fe",
"Mg",
"Sb",
"W"
] | [
0.25,
0.25,
0.25,
0.25
] | [
26,
12,
51,
74
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_392153"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5792/MD_5687217448557173767645792.json | null | {"_oqmd_entry_id": 803547, "_oqmd_stability": 0.761668229944361, "hash": "5687217448557173767645792004037718091596964987116764769126361203559646200553844544448477839727195724404367248091198291470551178437006296340301493852356820", "id": "MD_5687217448557173767645792"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000801949323040185468394 | 10008019493230401854683944083687518273327285843653260345159899148092177573851918118811970673413716805553443252029823082460819659998792983663376345093457173 | 2025-04-16T18:15:45 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.127784 | null | null | null | null | null | CO_1334130700402907417627066 | 13341307004029074176270665316559413114956646270687730273991861145250932657768314905380542201655557470796164088594383941988487305846433711453842216416327377 | 10686336589280675836510297515175686212402193559823970312265271260846785660591386841533129709442270578658909348091444899392237953976521162055738567168008506 | [
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[
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0,
3.33508
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[
3.33508,
3.33508,
0
]
] | [
[
5.00262,
5.00262,
5.00262
],
[
1.66754,
1.66754,
1.66754
],
[
3.33508,
3.33508,
3.33508
],
[
0,
0,
0
]
] | [
true,
true,
true
] | NiPbScTi | NiPbScTi | ABCD | [
"Ni",
"Pb",
"Sc",
"Ti"
] | [
0.25,
0.25,
0.25,
0.25
] | [
28,
82,
21,
22
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_315375"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1354/MD_2480428210751306262071354.json | null | {"_oqmd_entry_id": 726565, "_oqmd_stability": 0.281225745224983, "hash": "2480428210751306262071354390643117158593958549396790870189407311722349093708200221941064527886123611321303125502960252046883500592081540997028526922897186", "id": "MD_2480428210751306262071354"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000872475806065224979095 | 10008724758060652249790950456430308245277900564962112654723679223849929214451856449297291448234968118861684733503817439072528836952873399728003312293990 | 2025-04-16T21:37:17 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.577945 | null | null | null | null | null | CO_1315974987970658714201887 | 13159749879706587142018870854452310246840420610748082780603449692499106172597295843228440137373537833851679984183128144357315239291185046492332731984034732 | 12023798066536287909928988470131740584761642481555541611435494777887120111467080008769265758169476841685206893608603986084730089627189673116054806373913067 | [
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[
3.584093,
0,
3.584093
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[
3.584093,
3.584093,
0
]
] | [
[
0,
0,
0
],
[
1.7920465,
1.7920465,
1.7920465
],
[
5.376139500000001,
5.376139500000001,
5.376139500000001
]
] | [
true,
true,
true
] | NdPaSn | NdPaSn | ABC | [
"Nd",
"Pa",
"Sn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
60,
91,
50
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_802196"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9113/MD_3269062454826538031299113.json | null | {"_oqmd_entry_id": 968627, "_oqmd_stability": 1.13464134111681, "hash": "3269062454826538031299113845908220830294395942806196186722272367053347225016611267649728560040819794082563065812215331749374207085778012754339425730528558", "id": "MD_3269062454826538031299113"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000854931906378178659443 | 10008549319063781786594437417466677021773702656261970942683222544405020743397724606629937837469013605919334497802733184664407434080263696641466286938107718 | 2025-04-16T15:09:27 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.355844 | null | null | null | null | null | CO_2994606250187374732857068 | 299460625018737473285706805351369661780683925072485201908453714083792041042857128938430729976712616338010321380711763676170420934850811156412736736318336 | 10164553611399500142826654504407193802635303101890483181079094457245291534079185260513203313541380829193243804127504692386535287468305592284058486749860433 | [
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[
2.992181,
0,
2.992181
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[
2.992181,
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0
]
] | [
[
1.4960905,
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1.4960905
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[
0,
0,
0
],
[
2.992181,
2.992181,
2.992181
],
[
4.4882715,
4.4882715,
4.4882715
]
] | [
true,
true,
true
] | CoFe2Yb | CoFe2Yb | A2BC | [
"Co",
"Fe",
"Yb"
] | [
0.25,
0.5,
0.25
] | [
27,
26,
26,
70
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_202971"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3706/MD_9958209426558767331213706.json | null | {"_oqmd_entry_id": 526348, "_oqmd_stability": 0.402455575612017, "hash": "9958209426558767331213706301007284336540069904808219102876396567338971771941708267937026356286609989609119562800528932135260937867492351404338909521262811", "id": "MD_9958209426558767331213706"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000865168380781005364402 | 10008651683807810053644026767705027574949002673780044671159741887133235892937542184967728509031238396950163062582636413396998497808841781886556531989044268 | 2025-04-16T15:44:35 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -1.163065 | null | null | null | null | null | CO_4181968867802848878510920 | 418196886780284887851092099738005201012501538126663454274556725911850933245916758315299366690716175561644142521988265188301231990471086865694722134333326 | 12033051426518073840473948558866964807840081101178714462088209467577832151107192133365578835415653090843142123196129975408348889982717301743359002531529746 | [
[
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0,
0
],
[
0,
3.848002717,
0
],
[
0,
0,
9.867722881
]
] | [
[
0,
0,
0
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[
1.9240013585,
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0
],
[
1.9240013585,
0,
2.427459828726
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[
0,
1.9240013585,
7.440263052274
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[
0,
0,
4.9338614405
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[
1.9240013585,
1.9240013585,
4.9338614405
],
[
0,
1.9240013585,
... | [
true,
true,
true
] | O2P2Sb2Zr2 | OPSbZr | ABCD | [
"O",
"P",
"Sb",
"Zr"
] | [
0.25,
0.25,
0.25,
0.25
] | [
8,
8,
15,
15,
51,
51,
40,
40
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_552926"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1408/MD_9715696205484697063431408.json | null | {"_oqmd_entry_id": 1090406, "_oqmd_stability": 0.623315274062505, "hash": "9715696205484697063431408405785692915561598605860841362736641135468290187811227314549740730532783739254142245971823702666211275837028460093358214775568066", "id": "MD_9715696205484697063431408"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000868555376118314606544 | 10008685553761183146065441820589957106037598109643908605306437374492349927022388148656889694489504701198894913254114533869439474258196116500692182569179613 | 2025-04-16T16:57:14 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.266222 | null | null | null | null | null | CO_1112078700630229372014679 | 11120787006302293720146791940689275191503624315238654957504310043323286551417026487265512559711424979718411644504447888224470439874545079852869143016869945 | 11432573931437664110618072478011363721133127791054027764057101655702108084204450736567484013751503071503766406746805440667492661860769884134909025116069025 | [
[
0,
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[
3.691505,
0,
3.691505
],
[
3.691505,
3.691505,
0
]
] | [
[
1.8457525,
1.8457525,
1.8457525
],
[
3.691505,
3.691505,
3.691505
],
[
0,
0,
0
],
[
5.5372575,
5.5372575,
5.5372575
]
] | [
true,
true,
true
] | CuSnTl2 | CuSnTl2 | A2BC | [
"Cu",
"Sn",
"Tl"
] | [
0.25,
0.25,
0.5
] | [
29,
50,
81,
81
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_715568"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2329/MD_3576807118185510037932329.json | null | {"_oqmd_entry_id": 1108996, "_oqmd_stability": 0.302557525, "hash": "3576807118185510037932329407653988692611688520571798581957342283210663240801288941168939766414922009470555776213179864316906992226440134610336095766370928", "id": "MD_3576807118185510037932329"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000882258151218425852417 | 10008822581512184258524171065338566736211989937620646371208816737781283345034055320601298618313959493995724746606410414316383261402688453618128689957484645 | 2025-04-16T20:03:53 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0.457 | unknown | 0.337463 | null | null | null | null | null | CO_5924933220974825562431954 | 5924933220974825562431954287241976715058268995786938664180433515102575880896737205978391207279923447706157600707405004276669211081070102754512107051250644 | 7957715134601237446576340513646809121041701572160563709592399831304336927638467342884422652786875128437983521555515450469406241702135957517179094008286548 | [
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[
3.150706,
0,
3.150706
],
[
3.150706,
3.150706,
0
]
] | [
[
1.575353,
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1.575353
],
[
4.726059,
4.726059,
4.726059
],
[
3.150706,
3.150706,
3.150706
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CuFeNbPb | CuFeNbPb | ABCD | [
"Cu",
"Fe",
"Nb",
"Pb"
] | [
0.25,
0.25,
0.25,
0.25
] | [
29,
26,
41,
82
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_341133"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6046/MD_1081327086494269762656046.json | null | {"_oqmd_entry_id": 762814, "_oqmd_stability": 0.383258316797175, "hash": "10813270864942697626560469592124359992284962864167613282081035158161376725677242087975868886593585278763609449723189868159720005064269144349392648720650766", "id": "MD_1081327086494269762656046"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000885422115289165653730 | 10008854221152891656537304234414817727270364239839836492917759341476275430618673015030447678536769908448563071311386568486423824895720239563160549048954661 | 2025-04-16T19:02:01 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.627122 | null | null | null | null | null | CO_1176248348064707654584965 | 11762483480647076545849652416188625838871495855811297907119190726493615611569935167869773313218047000507585963981534774840880056316908199233007553742774229 | 7717371445615153510803464518886590141816057175318870931940818954803882633159772428111095835933905791833699673346078471309541595799412482114176210210507097 | [
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[
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0,
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],
[
3.224920514,
3.224920514,
0
]
] | [
[
4.837380770999999,
4.837380770999999,
4.837380770999999
],
[
1.612460257,
1.612460257,
1.612460257
],
[
3.224920514,
3.224920514,
3.224920514
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CdMo2W | CdMo2W | A2BC | [
"Cd",
"Mo",
"W"
] | [
0.25,
0.5,
0.25
] | [
48,
42,
42,
74
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_540751"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6947/MD_1052887063800310281876947.json | null | {"_oqmd_entry_id": 1126202, "_oqmd_stability": 0.632103819999998, "hash": "10528870638003102818769479811329400278448831983414551995061575044758122502458025020160323540478583240483180830641080665172305842529912873162192508682797864", "id": "MD_1052887063800310281876947"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000818190513698825853604 | 10008181905136988258536048619635906114142364397031359365162469561985028852220789870441760146042198230852438580900037040860486939335508316368738810541381228 | 2025-04-16T19:57:30 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.56426 | null | null | null | null | null | CO_1017728514111547834582756 | 10177285141115478345827565548332475279871398947858224014211366893393149309065309529669395283061375597934551468349055487438237358699488632636986392292012359 | 13138900530496685547750591538201181564752349706520343224583559298204055243814597427922993085592746256033433974531262085885471645401670107497458683279279392 | [
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[
3.264968,
0,
3.264968
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[
3.264968,
3.264968,
0
]
] | [
[
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[
3.264968,
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3.264968
],
[
0,
0,
0
],
[
4.897452,
4.897452,
4.897452
]
] | [
true,
true,
true
] | PmV2W | PmV2W | A2BC | [
"Pm",
"V",
"W"
] | [
0.25,
0.5,
0.25
] | [
61,
23,
23,
74
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_29856"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8189/MD_8143229994180054614358189.json | null | {"_oqmd_entry_id": 393822, "_oqmd_stability": 0.600528324374999, "hash": "8143229994180054614358189871132747133310358691372710991455231705353842581076877994914793226840509106072373120957376987288093871262168121537846675472866225", "id": "MD_8143229994180054614358189"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000872421510914492781654 | 10008724215109144927816544178812941133767290418624707780349613912454941358583277904517004237240354677419632242552552066752286178845760691338661890276527578 | 2025-04-17T18:37:27 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.470933 | null | null | null | null | null | CO_5084982254091220540978824 | 5084982254091220540978824567587313415571690166676864998817691813908556398511617824560263665216871724551464107679776992545772031961805756085061852925662718 | 5701461781532641959387317609487869811400012826719906181825253146951400961151682629817691408098929738863913385924568232772550376947258099048406999649354061 | [
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[
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5.948116
],
[
2.109501,
2.109501,
-5.948116
]
] | [
[
0,
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2.974058
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[
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0,
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[
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4.568153088
],
[
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5.949508352642851e-17,
7.328078912
],
[
0,
0,
0
]
] | [
true,
true,
true
] | Pd2Sb2Sc | Pd2Sb2Sc | A2B2C | [
"Pd",
"Sb",
"Sc"
] | [
0.4,
0.4,
0.2
] | [
46,
46,
51,
51,
21
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_808189"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0003/MD_1132042182693072826330003.json | null | {"_oqmd_entry_id": 1253184, "_oqmd_stability": 0.3361566415, "hash": "11320421826930728263300039664507330806108907007870320263944426888862283442550369501307787052213959562107647785344826760311106503327819489350858777796918358", "id": "MD_1132042182693072826330003"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000889124769931719493272 | 10008891247699317194932729974373859601665003968853907114511805080003865716433283771486690995250737205208772938950708168688660181901401723581656385189109962 | 2025-04-16T18:34:37 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.068805 | null | null | null | null | null | CO_1285392727025811284219073 | 12853927270258112842190733907655323857811928294343448310499356748711018705593760460441496386995798668145132225474652644335943606150245078026011534564328445 | 4971783557018867478567507853528949410317455971863507909751326894260491609495979127916080422664471541578827388432613898230164043833143434625105622980993214 | [
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[
3.489456,
0,
3.489456
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[
3.489456,
3.489456,
0
]
] | [
[
1.744728,
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1.744728
],
[
0,
0,
0
],
[
5.234184,
5.234184,
5.234184
]
] | [
true,
true,
true
] | CoSrZn | CoSrZn | ABC | [
"Co",
"Sr",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
27,
38,
30
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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PO_1000847303162747521384689 | 10008473031627475213846893829624707587999538212703160250029901453407998521412354291180033667427895052974553294267340445880131384762024548704444725158498263 | 2025-04-16T20:37:32 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.800782 | null | null | null | null | null | CO_2339144803377006401767391 | 2339144803377006401767391359346943375743350643066165121253848405654934562528497953609027854088372358286845362468112606823506482652646948620437589470559187 | 11025373588492997343316453749759041214256545896370841445020447753237167093320024064285491506852151043716669985707564782873030547307370007548662200872847244 | [
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[
-1.635783876,
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1.3397... | [
true,
true,
true
] | Ta2Tb6 | TaTb3 | A3B | [
"Ta",
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] | [
0.25,
0.75
] | [
73,
73,
65,
65,
65,
65,
65,
65
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0,
0,
0
] | [
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PO_1000853601559469181797165 | 10008536015594691817971659533866214449043201003915369913565893194737082158200781902483652065641269693292935175414422772854017248877883053093407210853398720 | 2025-04-17T18:48:22 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.58473 | null | null | null | null | null | CO_8874086155838511761292177 | 8874086155838511761292177378446142254198338841512305458624341645287557816007951152673147440977286876904585159717343256286190812214785100261660383724585055 | 8154983863439967542907256442477956006517658754350130364487501540393529150617844623776234093852750289073380304181360962318487853597563607729793920567469542 | [
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[
5.33299524,
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0
],
[
1.68410376,
0,
2.21535
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[
5.33299524,
... | [
true,
true,
true
] | B2K2O5 | B2K2O5 | A5B2C2 | [
"B",
"K",
"O"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
5,
5,
19,
19,
8,
8,
8,
8,
8
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0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5550/MD_3640541742948832209525550.json | null | {"_oqmd_entry_id": 359858, "_oqmd_stability": 3.8385232073919306, "hash": "3640541742948832209525550442042909482595419975502677460377442481113399316661445616532723311264587251320799785469233885738604094142291189674380350497933498", "id": "MD_3640541742948832209525550"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000878634704971332359449 | 10008786347049713323594491919868229550426246362631816586342479901167003653687961950013231396067657918280599483371367210422036984236726017879930495338422278 | 2025-04-17T18:48:22 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.066355 | null | null | null | null | null | CO_1304331341479143133954872 | 13043313414791431339548727448346199026477360209584595463501213336169815896376121666828515855443030107837691605450748981389024984906461432342534914913239099 | 3732567523663403126538172352630231596274823549727820052617145375571139170581075282730134770455592794674564468511593702210684617680845763450148380029790761 | [
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[
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[
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[
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[
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4.8393015
],
[
3.226201,
3.226201,
3.226201
],
[
0,
0,
0
]
] | [
true,
true,
true
] | LuMnRuZn | LuMnRuZn | ABCD | [
"Lu",
"Mn",
"Ru",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
71,
25,
44,
30
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_402969"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4275/MD_9506167119084551151044275.json | null | {"_oqmd_entry_id": 809472, "_oqmd_stability": 0.219257801654138, "hash": "9506167119084551151044275632986907411196484829004972210175478469314997398347693019258900562502281135194770965892285540791198129486352585611994238110323705", "id": "MD_9506167119084551151044275"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000889118725064067636528 | 10008891187250640676365288284023714101427580622925748484567666814516250893107857911807373798657693581822756100581480387097117907763653686674775993603671119 | 2025-04-16T17:52:43 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.739019 | null | null | null | null | null | CO_9475692975601879731437584 | 9475692975601879731437584540861527439786102129024016005060063277096146720518901361550871861304206594589777490504445240376445486115214077140225009430540003 | 5327906852804027773350947728946339685742798685066181559496376293075317364746122083809067678992586954204374884774132253458389526784585952057213545387847897 | [
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[
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[
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1.8181575
],
[
5.4544725000000005,
5.4544725000000005,
5.4544725000000005
]
] | [
true,
true,
true
] | InThU | InThU | ABC | [
"In",
"Th",
"U"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
49,
90,
92
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8580/MD_1263844651445432565858580.json | null | {"_oqmd_entry_id": 888117, "_oqmd_stability": 0.943075353520283, "hash": "12638446514454325658585807641597283940050671481515120582953097045694471180309586020839122919864443048304169910081712329151275621057100094385848341425253675", "id": "MD_1263844651445432565858580"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000848901302058244333487 | 10008489013020582443334878115821990544064927851973376705393337140581308643214240565906673699091956528163737229779205928638037269865318620415135160978603209 | 2025-04-16T16:09:21 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.549394 | null | null | null | null | null | CO_1178786873006759827653149 | 1178786873006759827653149125241675431214412099259394075423372870499179493764902340086189112055715695398492485940207309657570692399599969669733316463211643 | 11510939870682734279235434073065585144107950984586429324920841714417199896488057314183990933410678356604880983734005736130662687694512999476372588417432364 | [
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[
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[
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] | [
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[
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],
[
0,
0,
0
],
[
3.235159,
3.235159,
3.235159
]
] | [
true,
true,
true
] | HoPtRe2 | HoPtRe2 | A2BC | [
"Ho",
"Pt",
"Re"
] | [
0.25,
0.25,
0.5
] | [
67,
78,
75,
75
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2312/MD_2091530301890324352762312.json | null | {"_oqmd_entry_id": 541136, "_oqmd_stability": 1.2002500925, "hash": "2091530301890324352762312751298504663733005208856913797905792077160011178598880627148459503617563599398371659831780289864469162731276749942868416186066251", "id": "MD_2091530301890324352762312"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000851053337675919542369 | 10008510533376759195423691684423285644630909566613595052137503968628893254566665715178550728343637922348448662510112638342372594500737143371356253707736327 | 2025-04-17T18:26:41 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.449345 | null | null | null | null | null | CO_1026367730940335328152011 | 10263677309403353281520119667084138713254101511772256527577586460659754776982536300083532205785393307142357594894046927188592916593208110945689282890813207 | 9609253762776431447752221459792847352847041889094235357819474287007250418065656488214675205621952095764669114570268379621530653714650013926254673383026444 | [
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[
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0
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[
0,
0,
5.788055
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] | [
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[
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[
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[
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[
0.22764643880000002,
1.387687,
2.170520625
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[
2.989240859,
... | [
true,
true,
true
] | N2O2Ru2Tc2 | NORuTc | ABCD | [
"N",
"O",
"Ru",
"Tc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
7,
7,
8,
8,
44,
44,
43,
43
] | 8 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0852/MD_1204951209621831439860852.json | null | {"_oqmd_entry_id": 1069438, "_oqmd_stability": 0.221048268060594, "hash": "12049512096218314398608523254849165787597485433125438384799139050799396422994501891260468877629234446972792392067910253259380923441339198567983096355534261", "id": "MD_1204951209621831439860852"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000839011076865108184344 | 10008390110768651081843442230917046692709525487506691975726850269686540462096889259163158073269565957380022057219907434168345458825440756261405233828589582 | 2025-04-17T17:56:16 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 3.446 | unknown | -1.519304 | null | null | null | null | null | CO_2400921833064455335362915 | 2400921833064455335362915030333448893021699151171246733265162496847101361276589818519483533833877231663177989196582475155146099019491299996923554675735875 | 3693188048942288685510097814539407762881095401624179477765035241024223795231369610616418201029763635205514353593682077750722548760902036628035231306135614 | [
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[
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] | [
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[
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[
1.43971198859,
7.23726806248,
-5.07452900304628e-16
],
[
0,
... | [
true,
true,
true
] | Cs4Mg6S8 | Cs2Mg3S4 | A4B3C2 | [
"Cs",
"Mg",
"S"
] | [
0.2222222222222222,
0.3333333333333333,
0.4444444444444444
] | [
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55,
55,
55,
12,
12,
12,
12,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_565509"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2860/MD_8954945815913369128992860.json | null | {"_oqmd_entry_id": 1348725, "_oqmd_stability": 0.0, "hash": "8954945815913369128992860761077823648963522199485149991503524262881801505701226496917362305921841956255271375521476107315895045511515869711727258057434680", "id": "MD_8954945815913369128992860"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000819160082186521371463 | 10008191600821865213714634790861322536440971899045836522821904219558502013164654502031009829434929705842992473000384351776838959291520927684474217772457606 | 2025-04-16T15:44:12 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.478657 | null | null | null | null | null | CO_1003640590656465254826983 | 10036405906564652548269830312305721372413195233025586583032786966120787183096104958724616393473999385026317409768826240104990258579721385765952396102005080 | 8189801080087625888068462253802657468103735042500163735307891772318138642832789638273391880753288685389407620794387146172783440360883301714425202366988290 | [
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[
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[
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] | [
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[
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0
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[
4.62471,
4.62471,
4.62471
],
[
1.54157,
1.54157,
1.54157
]
] | [
true,
true,
true
] | AlLi2W | AlLi2W | A2BC | [
"Al",
"Li",
"W"
] | [
0.25,
0.5,
0.25
] | [
13,
3,
3,
74
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_330630"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3229/MD_1294651805786078745033229.json | null | {"_oqmd_entry_id": 742080, "_oqmd_stability": 0.60517279197576, "hash": "12946518057860787450332295347811800072451774820082300766593321345423186741120832516971925415151351479180258988846804589600610611464403387405079990718158723", "id": "MD_1294651805786078745033229"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000861873679791952701522 | 10008618736797919527015221113943399858753379536844581192470893329191102386009815309749024103516686372278055764642521445970985312225283273373376412741758487 | 2025-04-16T17:39:34 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 2.849 | unknown | -2.315092 | null | null | null | null | null | CO_1214040269254583829242259 | 12140402692545838292422597694858336423451019782523828262555864467105149671414160428354200008563667999982346416539210423925299036674894807889428351918996751 | 8140195460544397393090918326918639278759276930372706707293046872595264490934568908303388564534677409532613575473074813349664352010505240389646465095943746 | [
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[
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0
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[
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] | [
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[
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[
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[
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5.923309382
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[
-6.2706... | [
true,
true,
true
] | La4S6 | La2S3 | A3B2 | [
"La",
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] | [
0.4,
0.6
] | [
57,
57,
57,
57,
16,
16,
16,
16,
16,
16
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"all_oqmd_250231"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3764/MD_1029458671693979485873764.json | null | {"_oqmd_entry_id": 427700, "_oqmd_stability": 0.05575738099999983, "hash": "10294586716939794858737644743074043634323869960631402221325629925189208905507509550384279146325294591069074985155639321944087562227110808666838257806231674", "id": "MD_1029458671693979485873764"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000821790219851339863377 | 10008217902198513398633772408687673566329077039120264053250850007757279474929051786650687067804257150558083289923513271093802964167630196011911917979663102 | 2025-04-16T18:53:17 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.312602 | null | null | null | null | null | CO_6624013635458167124462316 | 6624013635458167124462316184229690585153443685472317520476366624430202701614795342274130938747188276490584048960592356881493111170684668375681685106209821 | 4479970498143497174784576401531119921943429918504385683873398908687160147722339939994470068221167525598902930806227393919710416340698594646351596878413076 | [
[
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3.635455
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[
3.635455,
0,
3.635455
],
[
3.635455,
3.635455,
0
]
] | [
[
5.4531825,
5.4531825,
5.4531825
],
[
3.635455,
3.635455,
3.635455
],
[
1.8177275,
1.8177275,
1.8177275
],
[
0,
0,
0
]
] | [
true,
true,
true
] | MgPbPtSr | MgPbPtSr | ABCD | [
"Mg",
"Pb",
"Pt",
"Sr"
] | [
0.25,
0.25,
0.25,
0.25
] | [
12,
82,
78,
38
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_491320"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1775/MD_1114519768914891147141775.json | null | {"_oqmd_entry_id": 1006279, "_oqmd_stability": 0.401111798749999, "hash": "11145197689148911471417755858194601648986698685381874044917622699423982264325615323460540923417152390199506783052516696689889522987313105556697306046590521", "id": "MD_1114519768914891147141775"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000880074875681463962859 | 1000880074875681463962859943051091327107674239068439919853396412685721889924081266193493642005840930662990929182809531615754866654685769467104073799715172 | 2025-04-16T21:37:22 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.930646 | null | null | null | null | null | CO_1183031014809051008773873 | 11830310148090510087738731537074953180574542598773822185455890445276757933254780680435073393387790275876885532801656066970573184821478819544309463273580556 | 979415341134871073013898691050824963922728298045742859069967759711794774160774215376041034900872515124635954794270732487047824696859759453200275512540703 | [
[
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4.853644
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[
3.432044,
-3.432044,
4.853644
],
[
3.432044,
3.432044,
-4.853644
]
] | [
[
0,
0,
0
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[
1.716022,
0,
4.853644
],
[
1.716022,
3.432044,
2.220446049250313e-16
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[
2.6222853222179764e-17,
1.764070616,
2.494773016
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[
3.432044,
-1.667973384,
2.358870984
],
[
1.764070616,
2.6222853222179764e-17,
-9.... | [
true,
true,
true
] | AsBa2S6V | AsBa2S6V | A6B2CD | [
"As",
"Ba",
"S",
"V"
] | [
0.1,
0.2,
0.6,
0.1
] | [
33,
56,
56,
16,
16,
16,
16,
16,
16,
23
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_772025"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9887/MD_1084392678045056601079887.json | null | {"_oqmd_entry_id": 1261069, "_oqmd_stability": 2.3239247550625, "hash": "1084392678045056601079887282924157905282677468051771334087015345317231555043559348010975434613407445326056605418857569557121164184068880922271569639493111", "id": "MD_1084392678045056601079887"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000801092109030703612936 | 1000801092109030703612936059956942371673746113089686829691822006834318411551221922066517945452629560182260234744022970121124891444092632877542380945975846 | 2025-04-16T21:52:07 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.08066 | null | null | null | null | null | CO_9016391911199697134745168 | 9016391911199697134745168341797015068897743300108495273177035012345304433336213393418701933183208559121881273561800520138776069015698092012795905512570076 | 5900908022042493932629804746161425392675166294493263555982887716821593303553134535876101024681960813049196577327132240486853612306009726565120493938350535 | [
[
0,
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3.522828
],
[
3.522828,
0,
3.522828
],
[
3.522828,
3.522828,
0
]
] | [
[
1.761414,
1.761414,
1.761414
],
[
0,
0,
0
],
[
5.284242,
5.284242,
5.284242
]
] | [
true,
true,
true
] | HoPbZr | HoPbZr | ABC | [
"Ho",
"Pb",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
67,
82,
40
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_764492"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4194/MD_8438371263379770637154194.json | null | {"_oqmd_entry_id": 930669, "_oqmd_stability": 0.454333238696909, "hash": "8438371263379770637154194688683676773367862358401051986551868068524862909238719101014206306479387428388094420459117652561786769502820556730913077760219842", "id": "MD_8438371263379770637154194"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000884127589651487106327 | 10008841275896514871063275704771077542698611675413739365505056691403535555766708783011680886945823331915232057816407508528306058287255157749751707037662808 | 2025-04-16T21:23:51 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 1.327968 | null | null | null | null | null | CO_8748583619937555378501264 | 8748583619937555378501264463567040573976752741275416413177376334027503128740243100484720567838283458928057911261352274429595857083169730985829430100706674 | 3824344989503740808112029345942556057018299577267437980359408098350220663696114375806096037325580067587506153590038336694827485855689307432392333859873616 | [
[
0,
4.000651,
4.000651
],
[
4.000651,
0,
4.000651
],
[
4.000651,
4.000651,
0
]
] | [
[
2.0003255,
2.0003255,
2.0003255
],
[
6.0009765,
6.0009765,
6.0009765
],
[
0,
0,
0
],
[
4.000651,
4.000651,
4.000651
]
] | [
true,
true,
true
] | CoGdK2 | CoGdK2 | A2BC | [
"Co",
"Gd",
"K"
] | [
0.25,
0.25,
0.5
] | [
27,
64,
19,
19
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_157149"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5294/MD_5302732601045378207985294.json | null | {"_oqmd_entry_id": 470842, "_oqmd_stability": 1.4062915425, "hash": "5302732601045378207985294338917795834688008450930733185502135109094621898616633420538722354823788877327937358596187161016011349802084748471886489818212102", "id": "MD_5302732601045378207985294"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000838201867486151811950 | 10008382018674861518119505759630051178191308930696767375219597398727673610579227725857860347507986465283932999277055073570708802513462920749397574273841230 | 2025-04-16T21:23:51 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.549792 | null | null | null | null | null | CO_4128587219264219822004999 | 4128587219264219822004999488380017386324124748469655933233742837418000597329402810250037077722216110316240531299730899722851675243500755886028516943574852 | 7111534536088826508554452653294101090732724482919419920797373432831326931083571176709058524922973115874212079446698421451790786235809346781814196034599245 | [
[
4.924398,
0,
0
],
[
0,
4.924398,
0
],
[
0,
0,
4.924398
]
] | [
[
0,
2.462199,
2.462199
],
[
2.462199,
0,
2.462199
],
[
2.462199,
2.462199,
0
],
[
0,
0,
0
]
] | [
true,
true,
true
] | Nd3Sb | Nd3Sb | A3B | [
"Nd",
"Sb"
] | [
0.75,
0.25
] | [
60,
60,
60,
51
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"all_oqmd_98196"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1217/MD_3088711000604865444161217.json | null | {"_oqmd_entry_id": 344761, "_oqmd_stability": 0.10132724117226277, "hash": "3088711000604865444161217849396583682773999708539434672807469163530837180068629704230873489857333698954730104590676114562582323716781465919473467829577346", "id": "MD_3088711000604865444161217"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000815573988920378445259 | 10008155739889203784452596642926242225684712304254528945257181320939042533400628721463624875816297005118861416628094014942805645332011626239245358821116656 | 2025-04-16T22:04:30 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.120046 | null | null | null | null | null | CO_1193464962276212930878066 | 11934649622762129308780663383651504674884090668595991451813572107382628552966075901610729258273939900430290358516759145194374883292851001948569363234876241 | 1031130208035569435008404447454123669729877746955975434112227599686691529452623700489694688440497664451910789853010959389640035981425724211638396965992450 | [
[
2.759753,
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0
],
[
2.759753,
2.759762,
0
],
[
0,
0,
6.11948
]
] | [
[
2.759753,
-1.3798809999999997,
3.05974
],
[
2.759753,
1.379881,
3.05974
],
[
4.1396295,
1.1102230246251565e-16,
2.34988032
],
[
1.3798765,
0,
3.7695996800000002
],
[
2.759753,
-1.3798809999999997,
0
],
[
2.759753,
1.379881,
... | [
true,
true,
true
] | Mo2N2O2Pt2 | MoNOPt | ABCD | [
"Mo",
"N",
"O",
"Pt"
] | [
0.25,
0.25,
0.25,
0.25
] | [
42,
42,
7,
7,
8,
8,
78,
78
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_750962"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2497/MD_7157220746513804330672497.json | null | {"_oqmd_entry_id": 1073644, "_oqmd_stability": 0.824750269914122, "hash": "7157220746513804330672497342517622961223943972429790861883667969780959485834825435010449876472486594340378950576407753860999636037244733228184715643782749", "id": "MD_7157220746513804330672497"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000873489848413640926915 | 10008734898484136409269157328282315288744628985705114682937318129406029000092230163731442409810440378616673599721768083405311676916242470464145176365132166 | 2025-04-16T16:09:56 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.140049 | null | null | null | null | null | CO_1202506548824482439796420 | 12025065488244824397964204455265550978283564091036504851876325430048597987519853150511847263300732015957142339529636870274875226792305187218181860265637988 | 1895490077056553008278736395723130361726715025498929643956157244201532659272615121987552443666641949486723223728727809801411517752664762045385733744131681 | [
[
0,
3.3491,
3.3491
],
[
3.3491,
0,
3.3491
],
[
3.3491,
3.3491,
0
]
] | [
[
1.67455,
1.67455,
1.67455
],
[
5.02365,
5.02365,
5.02365
],
[
3.3491,
3.3491,
3.3491
],
[
0,
0,
0
]
] | [
true,
true,
true
] | ErGeZn2 | ErGeZn2 | A2BC | [
"Er",
"Ge",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
68,
32,
30,
30
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"all_oqmd_164121"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2287/MD_5334585437184000299132287.json | null | {"_oqmd_entry_id": 482865, "_oqmd_stability": 0.349010213918602, "hash": "5334585437184000299132287830254913307825721016231377798394964734917790144863722540790689979273530916795728412063944189861456541439721708745952094252690402", "id": "MD_5334585437184000299132287"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000808627508203995770659 | 10008086275082039957706598159724206382882240917682621985724296033975645256807042762581716698680286531058687400091375651643086010274812582209301774579814893 | 2025-04-17T17:35:57 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | -0.00554 | null | null | null | null | null | CO_2226064808956594532554861 | 222606480895659453255486152732454770540158453767871453521178012075147722630306765805331451031920989263478861600855077254516830047509016834270796564746149 | 263953768494551062145118322040103454407113130506916404460956856947429073539117376701082920509025029394684559833008664064578748372510166587744185846233584 | [
[
0,
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3.362273
],
[
3.362273,
0,
3.362273
],
[
3.362273,
3.362273,
0
]
] | [
[
0,
0,
0
],
[
5.0434095,
5.0434095,
5.0434095
],
[
3.362273,
3.362273,
3.362273
],
[
1.6811365,
1.6811365,
1.6811365
]
] | [
true,
true,
true
] | BiMgRhZn | BiMgRhZn | ABCD | [
"Bi",
"Mg",
"Rh",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
83,
12,
45,
30
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"all_oqmd_419172"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9565/MD_9341069748904810025919565.json | null | {"_oqmd_entry_id": 1003508, "_oqmd_stability": 0.311933308423304, "hash": "9341069748904810025919565186624062046439938553755315483787853558707257951837907483304361491774324141605933433812165856393737026545618312208342911728266020", "id": "MD_9341069748904810025919565"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000902201182398932059863 | 1000902201182398932059863608249821034026413879618527887026587576619467224231231051976135349763247475249391566959831050788170720877485493014055009770074794 | 2025-04-16T17:47:31 | DS_untxw8nljf92_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | 0 | unknown | 0.209056 | null | null | null | null | null | CO_1560899886989469212244439 | 1560899886989469212244439580956588378280535258820287504008484813745048907154479260757703633252574453101185430674651512431482089324235192824665831576105761 | 11619179522622026778409574750753465165210975950787014896103172683419655583568682588111146600525443514736873953485358281626481175156923052364863962175050329 | [
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0,
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[
3.568111,
0,
3.568111
],
[
3.568111,
3.568111,
0
]
] | [
[
1.7840555,
1.7840555,
1.7840555
],
[
0,
0,
0
],
[
3.568111,
3.568111,
3.568111
],
[
5.3521665,
5.3521665,
5.3521665
]
] | [
true,
true,
true
] | MnNd2Os | MnNd2Os | A2BC | [
"Mn",
"Nd",
"Os"
] | [
0.25,
0.5,
0.25
] | [
25,
60,
60,
76
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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true,
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"Ce",
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0.25,
0.25
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0.5,
0.25
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End of preview. Expand in Data Studio
Cite this dataset
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. JARVIS OQMD no CFID. ColabFit, 2023. https://doi.org/10.60732/82cb32aa
Cite this dataset
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. JARVIS OQMD no CFID. ColabFit, 2023. https://doi.org/10.60732/82cb32aaThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_untxw8nljf92_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS OQMD no CFID
Description
The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak, Muratahan Aykol, Stephan Rühl, Chris Wolverton
Publication
https://doi.org/10.1038/npjcompumats.2015.10
Original data link
https://ndownloader.figshare.com/files/26790182
License
unknown
Number of unique molecular configurations
811368
Number of atoms
5015282
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
formation energy, electronic band gap
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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