HME21 - High-temperature Multi-Element 2021 -- ColabFit
Collection
Datasets from HME21 in ColabFit format • 3 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002199890626971350535556 | 10021998906269713505355568956287217879720925483352530712955505971898435498550850607151771354109609159680538893087778388623294596586685483211454061752748169 | 2025-04-17T17:56:16 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -125.67273 | [
[
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[
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[
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0.0573402... | [] | null | null | null | null | null | null | 4.263512 | 1.919346 | null | CO_1254423696927585372263735 | 12544236969275853722637350266157353972773461042978823273160565469682899746787776313586693634215265201088146978581557033126063312208040433272514471095198739 | 340457300030105966629625556723901888935332027276251032710854690091130403548012983064216986028356879311588268265100120160155113736648313469886721041440529 | [
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[
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... | [
true,
true,
true
] | Cr8Fe8P8Zn8 | CrFePZn | ABCD | [
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26,
26,
26,
26,
26,
26,
26,
26
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_2129"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002352676770652721777667 | 10023526767706527217776678428600757896797036093821212349397115663324712986227384455534903438337412968487933365407244531459372040586975266731314900608610458 | 2025-04-16T16:29:25 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -41.467097 | [
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[
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-1.3502097... | [] | null | null | null | null | null | null | 2.75484 | 1.835153 | null | CO_5366942907414948084736158 | 5366942907414948084736158662269681695939160563521547278606105959849587128249629662211142240951528743125972326112719717820193924848221053639037160549432939 | 2012411351984020809080458845030717774102753115499921878160364157152465220338971632499292361059924323072670943413327122343076095604302041587767761636967508 | [
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[
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[
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3.... | [
true,
true,
true
] | AgAlAuBaCaKLiMgNa2PPdPtSn2Zn | AgAlAuBaCaKLiMgNa2PPdPtSn2Zn | A2B2CDEFGHIJKLMN | [
"Ag",
"Al",
"Au",
"Ba",
"Ca",
"K",
"Li",
"Mg",
"Na",
"P",
"Pd",
"Pt",
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79,
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12
] | 16 | 14 | 3 | [
1,
1,
1
] | [
"hme21_test_188"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001597809038453488793585 | 10015978090384534887935854587975861507250156006139027743652523212884965644723232049178040631323003589339573839473757544819580245072571180404398775019705954 | 2025-04-16T16:04:42 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -93.118864 | [
[
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[
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[
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[
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-1.8790... | [] | null | null | null | null | null | null | 4.844889 | 2.828923 | null | CO_1114620556110274108293609 | 11146205561102741082936097791851008879811343524325864538079909405756382966825725230087774717473961372773099432729033699625612096707583248226738478843306824 | 7149115161027872429211462914301162700142208050036417340240652759628838711064297851282482760599229341703866096244951229343812247765741218397644585071707818 | [
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[
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... | [
true,
true,
true
] | Ba8Co8Ni8Pt8 | BaCoNiPt | ABCD | [
"Ba",
"Co",
"Ni",
"Pt"
] | [
0.25,
0.25,
0.25,
0.25
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28,
28,
28,
28,
28,
28,
28,
28
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_1066"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4922172271952809866949337 | 4922172271952809866949337247781549527549174214524980061881093607323251108548447417014177978315189656684422055745486033254169076344301552010278033643501333 | 2025-04-16T20:22:06 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -132.809349 | [
[
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[
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[
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],
[
-1.09469279,
-0.4299... | [] | null | null | null | null | null | null | 5.135733 | 2.251978 | null | CO_6927615549480599214643313 | 6927615549480599214643313417144883756545913490491518887391968462951614751685049900396238088915949687438137878687724016983972492006972507852577104462520867 | 13366102602746260617690985803515719682437805636940673163491243457282135027268846771147571778247181750738654693008060316071285590304042962270335480484229555 | [
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[
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... | [
true,
true,
true
] | Ag2Ba2Cu2F2Mg4Mn2Mo2N2Ni2Pt2Rh2Ru2S2Sn2V2 | AgBaCuFMg2MnMoNNiPtRhRuSSnV | A2BCDEFGHIJKLMNO | [
"Ag",
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"Mn",
"Mo",
"N",
"Ni",
"Pt",
"Rh",
"Ru",
"S",
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45,
45,
50,
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16,
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23,
23
] | 32 | 15 | 3 | [
1,
1,
1
] | [
"hme21_test_1864"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4925406545362660953798909 | 4925406545362660953798909858499377804182244135461706072436073202386834762152023115516977118817988801712100992754775218220933026788515039435626104216070512 | 2025-04-16T21:38:17 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -117.755317 | [
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[
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[
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[
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-2.3883295... | [] | null | null | null | null | null | null | 3.997005 | 2.291452 | null | CO_7839877989373785308719387 | 7839877989373785308719387005900562091930052018002946606259800144591756747147614454002712729230077046708655431796569508613333383112533330178187052081209220 | 55251981436559026786381716635358455744127166418390710663197056317051680796988869077675134657258335767606894515412711669633736872093789830177703176823396 | [
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[
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... | [
true,
true,
true
] | In16V16 | InV | AB | [
"In",
"V"
] | [
0.5,
0.5
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23,
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49,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1968"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1000023667056606886395646 | 10000236670566068863956469839164277830686695672651260395876911496308111437755655791900670990567205653857669869240196842196594079541402503724309698945458845 | 2025-04-16T15:43:19 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -34.164823 | [
[
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[
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[
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[
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-17.775... | [] | null | null | null | null | null | null | 18.553331 | 8.83866 | null | CO_6034831846685747774753298 | 6034831846685747774753298757935870743289844502942560001735906363654083493955729278711425007168139619897715576644234088730130632659135034410608363709470160 | 2304146280964999551566259799875163756585791564168190952125719457173007478443415825522341641046756612909540294320062882776693788338049753491447470865675814 | [
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[
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... | [
true,
true,
true
] | BaClCrCuLiMg2MoOPPdRhScSiSnZn | BaClCrCuLiMg2MoOPPdRhScSiSnZn | A2BCDEFGHIJKLMNO | [
"Ba",
"Cl",
"Cr",
"Cu",
"Li",
"Mg",
"Mo",
"O",
"P",
"Pd",
"Rh",
"Sc",
"Si",
"Sn",
"Zn"
] | [
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0.0625,
0.0625,
0.0625,
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0.0625,
0.0625,
0.0625,
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21,
30,
24,
56,
17,
14,
29,
15,
50,
3,
8
] | 16 | 15 | 3 | [
1,
1,
1
] | [
"hme21_test_1123"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002615800637363148528011 | 10026158006373631485280110143961726803012626705726614751191720423385822162167340283046515026221254723705276636182745797582547989337536306135136026839437717 | 2025-04-16T16:33:13 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | 49.547541 | [
[
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[
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[
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],
[
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],
[
-1.01995936,
-6.... | [] | null | null | null | null | null | null | 7.321394 | 4.183441 | null | CO_2303299445753977410607155 | 2303299445753977410607155662609901053096019255130508680342611287302165121349359931782275028656949896133999831036085237898154610623685618033097822820266277 | 6348140210733976728538303186540147556767349626100011145295096073071574898643711885014402745623674723989287579182590706048503518692353665138191305518670910 | [
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[
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... | [
true,
true,
true
] | Ba32 | Ba | A | [
"Ba"
] | [
1
] | [
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56
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1,
1
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PO_1002895193163161804083668 | 10028951931631618040836684756619227817015397683977001471989470390503248771784898717618337225707572565295075521665874576575310474557295708207687535718637899 | 2025-04-16T22:03:29 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -49.57219 | [
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11
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[
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true
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50,
50,
50,
50,
50,
50,
50,
50
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1,
1
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[
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0.9902... | [] | null | null | null | null | null | null | 12.649338 | 3.064563 | null | CO_1254823137346599959241142 | 12548231373465999592411425482219884482552703543432656142538130037187001092104919435815448186742891883432390925073804096404198189920537251145621954717712706 | 5484896994302615780688397210667911047849597812824057234095657510575176434308091441785657022870419410587183205563813607880575616262702483647951821434629214 | [
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29,
29,
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78,
78,
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12
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1
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[
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[
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true
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44,
44
] | 32 | 1 | 3 | [
1,
1,
1
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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10.3909... | [] | null | null | null | null | null | null | 18.766474 | 7.387972 | null | CO_5243088672365840470906596 | 5243088672365840470906596386744976342759203632306582160448917054739117594410730522618420375888874528489793855441171857908021462633465899065256589199785679 | 3594371524193180530464514831053846567553288356438744223930518022314735979096624932889754056768344316449580165218613193741811899119195745662225836578250941 | [
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[
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7
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PO_4937104279546269448734589 | 4937104279546269448734589747247666681693509189296861973648215881738871195801186163467238305233482858089443273817547381131245031762695452135818425961245602 | 2025-04-17T18:48:22 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.178522 | [
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[
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[
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-0.190... | [] | null | null | null | null | null | null | 13.141161 | 3.238069 | null | CO_3784453238134957854288629 | 3784453238134957854288629421878487286488529558227302002982335064057254623090161489141618438022159632282744890889459994028646512528796399629467540225548445 | 12194659056640738509231281369016499770519519739097035421361985539496413053644588843759199315288839760828909909738613884769852249337532047319410459819317858 | [
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[
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8.5... | [
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true,
true
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44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_1004069841320385805716944 | 10040698413203858057169445218860098764341505026343642160645601888436507701030907227898707930375572748749747961912597606088711949348179548917955803154855267 | 2025-04-16T18:54:58 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -112.907472 | [
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[
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[
0.35269141,
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[
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true,
true
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21,
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21
] | 32 | 2 | 3 | [
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1,
1
] | [
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[
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[
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true
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[
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[
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0.41323... | [] | null | null | null | null | null | null | 4.566465 | 1.71969 | null | CO_1097805649003522093951125 | 10978056490035220939511251780559943017814769328368683241488888323812913518675137091503877611616230050133276214889684109591747240472935540598726315918888907 | 2691094484656636994861383359184710725383807955702623450646958473590619369741688922228889914346755611100948996557523420888919364624242625744219847107913653 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.3402765,
7.85726612,
0.19494244
],
[
4.49235697,
2.53018964,
8.76092844
],
[
7.56265682,
2.0537506,
4.8548485
],
[
7.75877705,
3.49437308,
7.0640709
],
[
0.28581766,
6.23208854,
2.8715771
],
[
4.40770678,
5.55316397,
7.7... | [
true,
true,
true
] | Ni16Rh16 | NiRh | AB | [
"Ni",
"Rh"
] | [
0.5,
0.5
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_345"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4964217929035723927064435 | 4964217929035723927064435930340666368257082869502489157553314095448821361639947652717340491764274666240142524857435262252592660831281713193430867294573253 | 2025-04-16T20:37:32 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -128.102495 | [
[
-0.70613822,
0.29752206,
-0.97693303
],
[
1.40582626,
-1.19822666,
-0.34224398
],
[
0.06963333,
0.70220681,
0.63276841
],
[
0.49896517,
0.57277609,
-0.56716402
],
[
0.18536123,
1.31445472,
1.23006178
],
[
-2.19657713,
-0.08161... | [] | null | null | null | null | null | null | 7.734364 | 2.526067 | null | CO_7207229985497693148235692 | 7207229985497693148235692435316098969628069452302637687880353716785127315936645999843005338205038019032800185660925945631718462956142245250757475617817002 | 4519948896191928305153871674433033345657129524135267843187898310314404937137841057266330406936741739111692405010255338171941798150387658005650251594496688 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
4.95713909,
5.29987823,
8.51642739
],
[
3.00803422,
4.4438988,
1.42997835
],
[
7.80924566,
3.3125297,
8.25678102
],
[
3.16177171,
6.97569057,
0.93963954
],
[
1.52972081,
3.31677562,
6.86090583
],
[
2.74317217,
2.14081727,
... | [
true,
true,
true
] | Al2Ca2Cl2F2K2Li4Mn8Na2P2Pt2Rh2Si2 | AlCaClFKLi2Mn4NaPPtRhSi | A4B2CDEFGHIJKL | [
"Al",
"Ca",
"Cl",
"F",
"K",
"Li",
"Mn",
"Na",
"P",
"Pt",
"Rh",
"Si"
] | [
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.25,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] | [
25,
25,
25,
25,
25,
25,
25,
25,
19,
19,
45,
45,
17,
17,
14,
14,
15,
15,
11,
11,
78,
78,
3,
3,
3,
3,
20,
20,
13,
13,
9,
9
] | 32 | 12 | 3 | [
1,
1,
1
] | [
"hme21_test_2170"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4966732345791896095334159 | 4966732345791896095334159243702816674261156901614234893758258387254665309915248062450662921814800440177998398480707490666906547246620284173897793809732518 | 2025-04-16T21:56:50 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -158.969203 | [
[
-3.81127309,
0.14644206,
1.35825506
],
[
-2.36464406,
-1.23395902,
0.520468
],
[
2.21249224,
-0.47911715,
0.28127006
],
[
0.52829446,
-0.13020896,
-0.80896021
],
[
1.88832915,
-0.35229468,
0.01231843
],
[
-1.88719055,
-0.45927... | [] | null | null | null | null | null | null | 8.276889 | 2.313761 | null | CO_1210454192543697865028255 | 12104541925436978650282552352723676178514421238509691020239846603941179323691252658656325641911965755675911005082365126850321867077307051994257443050170775 | 8655006433732591864461667055135206081134915874780814292147454231919679829791635003117250964850879858061487712659838575603312321934904820052928238785130740 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
1.47704383,
7.78401677,
0.34387751
],
[
3.80434657,
3.21684581,
2.27255626
],
[
1.53677744,
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2.73885779
],
[
2.94440652,
1.76292802,
5.13404734
],
[
7.53093387,
3.9396485,
1.29902837
],
[
1.35378637,
1.8210368,
... | [
true,
true,
true
] | Pb16Ti16 | PbTi | AB | [
"Pb",
"Ti"
] | [
0.5,
0.5
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1296"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4962636975421512874945256 | 4962636975421512874945256011782514572715752421106842487181873238929925231912903302830956838411372143495432605190153108560943461039088335944874836661311582 | 2025-04-16T20:04:53 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -116.294394 | [
[
0.28836193,
-0.62438407,
-0.10660498
],
[
-0.06517211,
7.0400632,
0.82056914
],
[
-1.50929734,
-0.399691,
-0.10909292
],
[
2.07897754,
0.01232088,
-2.22873729
],
[
-0.38609959,
0.9781914,
0.50219576
],
[
-0.65767946,
-5.689079... | [] | null | null | null | null | null | null | 7.088023 | 1.880709 | null | CO_1323537719092166017714069 | 13235377190921660177140697610120527984406829105762528290888059655362804602556168702647523059548423384584678136852659566114008415397957537050302420808189392 | 6319371059856311375123618222901350110524880308939470119252795913383165749514373106357888902500498130432329753783921342818820927183622081903641628365866333 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
8.44591387,
8.00231318,
8.23652227
],
[
3.18262094,
1.38223448,
0.33688063
],
[
0.39491443,
1.16155653,
5.06460478
],
[
1.36372174,
0.44657562,
2.37673568
],
[
0.42020264,
4.42473733,
3.27860738
],
[
3.13156853,
8.19341116,
... | [
true,
true,
true
] | H3Al2BaCo2CuIr2MnMoNNa2Ni3PRuSSi2Sn4TiV2Zn | Al2BaCo2CuH3Ir2MnMoNNa2Ni3PRuSSi2Sn4TiV2Zn | A4B3C3D2E2F2G2H2I2JKLMNOPQRS | [
"Al",
"Ba",
"Co",
"Cu",
"H",
"Ir",
"Mn",
"Mo",
"N",
"Na",
"Ni",
"P",
"Ru",
"S",
"Si",
"Sn",
"Ti",
"V",
"Zn"
] | [
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
0.0625,
0.125,
0.03125,
0.0625,
0.03125
] | [
50,
50,
50,
50,
16,
28,
28,
28,
22,
27,
27,
1,
1,
1,
44,
42,
77,
77,
11,
11,
23,
23,
7,
56,
14,
14,
30,
13,
13,
25,
15,
29
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_test_1227"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4958229773792651355773739 | 4958229773792651355773739266301862303292697623180103286024214229013425651099767566704575197323908041935810951038490048284370767958805363738307343470457782 | 2025-04-17T18:37:27 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -60.385105 | [
[
0.03954614,
1.35216742,
-0.2534477
],
[
-4.38103935,
-0.91708962,
-0.16314916
],
[
0.25519256,
0.41447649,
-1.85283906
],
[
-1.74725476,
-2.39779125,
1.13201224
],
[
0.91752947,
-1.39158213,
-1.42350599
],
[
1.31818455,
1.2120... | [] | null | null | null | null | null | null | 4.73704 | 2.308088 | null | CO_1142095267805764653815627 | 11420952678057646538156277954672806148011962000142696824630474493456867738587425766601992121678328616683099769203031128942645111117899439289056799273749880 | 8013886656955281750194989467547163388573830606650563225553025753078587579062040164265879931322565528850628222402075208055714421236532246034660701254003026 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.96591057,
2.65527099,
8.4836231
],
[
3.85344441,
7.26911266,
1.24557409
],
[
8.2912456,
0.38387844,
8.01275658
],
[
2.06666539,
0.57595296,
3.50443579
],
[
4.44176102,
6.35105302,
7.62079463
],
[
2.96013318,
2.51755372,
... | [
true,
true,
true
] | Ag8K8P8Zn8 | AgKPZn | ABCD | [
"Ag",
"K",
"P",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
30,
30,
30,
30,
30,
30,
30,
30,
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
15,
15,
15,
15,
47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_913"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4965380452169490894162368 | 4965380452169490894162368813138999652267268552471138190792679801450265986576970899023786388575679624280690042786067513488010113278334392653713948910640670 | 2025-04-16T21:56:50 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -69.876588 | [
[
-0.15322496,
1.13089012,
1.18384089
],
[
-0.87231411,
-4.94730075,
6.26297597
],
[
-1.9006176,
1.38708536,
0.93178739
],
[
0.91485299,
5.18631269,
-6.25203484
],
[
1.05156448,
0.92441423,
0.37687969
],
[
1.73021295,
-1.6508145... | [] | null | null | null | null | null | null | 8.174517 | 2.911797 | null | CO_6955570033901738086020244 | 6955570033901738086020244643081905429328609356171133616611571566132188424352518495804535529761591463774086121079892462484756714952351603628390703166249182 | 5350936052937692782640797236556735641139161875227384178726391733776691897762529735350150759813679305030985308018761399100293910465537815402883228963771507 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
0.11184263,
0.28629225,
8.55039363
],
[
3.54447535,
7.22364491,
1.8431497
],
[
2.84561209,
2.11012023,
4.43756658
],
[
3.79056163,
8.52998626,
0.0494413
],
[
8.68893951,
3.89200372,
0.06761084
],
[
3.97883798,
3.31652622,
... | [
true,
true,
true
] | Au16Mg16 | AuMg | AB | [
"Au",
"Mg"
] | [
0.5,
0.5
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1033"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4967139741546079841328827 | 4967139741546079841328827515741223985677759380482797086759451290283168880961817431899909238843601605246710818259335247615109051671078597479611237626289583 | 2025-04-16T18:44:30 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -63.888374 | [
[
4.92578886,
-3.76611788,
1.9811865
],
[
-3.06573427,
-2.0360069,
-2.50461475
],
[
0.76479501,
0.76667186,
0.57191433
],
[
1.36051008,
-3.04417381,
1.76944391
],
[
1.35184255,
2.20033905,
-3.57632666
],
[
-0.12756124,
-0.484909... | [] | null | null | null | null | null | null | 6.515788 | 3.30618 | null | CO_8989950437377223144117027 | 89899504373772231441170276691445565676726989040169309388718212095641767302627595680344787549090204659454914697126002880990945562287751716135890243271532 | 540550329889173722216467797919794502808987270859700327619887631632230282454462257779488977615909823533651632205800067379657562821000504338034195459288850 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
1.06093583,
8.38564452,
0.5465108
],
[
3.87518322,
0.45992927,
1.12211519
],
[
1.92837322,
1.26265806,
3.06157069
],
[
4.89197474,
2.91421847,
4.71780522
],
[
6.72609582,
5.54038654,
2.39801443
],
[
2.44563202,
3.97881238,
... | [
true,
true,
true
] | Cl16In16 | ClIn | AB | [
"Cl",
"In"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1883"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4978122158001363149263597 | 4978122158001363149263597865413745199312254034438625343227114712254309343277480968217313952308738536720665825151961317286810363925065502212551261770255397 | 2025-04-16T16:30:40 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -88.157891 | [
[
0.37944867,
0.41330661,
0.22842217
],
[
-0.59819662,
-0.46510176,
-0.58497547
],
[
1.85917522,
0.27203095,
0.15360835
],
[
-0.15864576,
0.12362631,
0.16826315
],
[
0.66531125,
-0.6266719,
-0.45307458
],
[
-1.72097364,
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[
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true,
true
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30,
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30,
30,
30,
30
] | 32 | 4 | 3 | [
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1,
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PO_4979379696053659024044668 | 4979379696053659024044668706664027241911736043847639269977261167791878262647094437027836797736190797469018297170721989498905063817411236419707296870452657 | 2025-04-16T21:23:51 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -147.851329 | [
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[
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true,
true
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22,
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22
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[
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0.518... | [] | null | null | null | null | null | null | 6.077918 | 2.138841 | null | CO_3729081301671700550859796 | 3729081301671700550859796576786762805843246903378304719935127646957978749353762220154916700600317538460828700595351590955373721099544838945752918997924273 | 562501697649261811053627612952512860998920219282140073146963135565425766978204586458858793283043417855175473333026230780783610082891523652635029588867874 | [
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[
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true
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44
] | 32 | 1 | 3 | [
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1,
1
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PO_1008606595022428191839903 | 10086065950224281918399035496310525508304080372956004040611486909908233766214471249509780410415822681161648376661259622301547298356746347072177046858450142 | 2025-04-16T18:47:56 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -26.463968 | [
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[
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[
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0.3530... | [] | null | null | null | null | null | null | 11.089887 | 4.820115 | null | CO_1190649994298650174252912 | 11906499942986501742529126565995888112224728106970642993072018831562190942454833832974195657420275612547885045721810544049518880438803969250484648024280892 | 7250544645679801411670070515431086319393405260719029158459056445693309703997706987714031649442357603344043174476049668347136044621266815004679118029292767 | [
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[
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true,
true
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"P",
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"V",
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44,
30
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1,
1,
1
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PO_1008687872245037614110120 | 10086878722450376141101207186211378435310939174094181651771390442920295925930437128296497100154200224337485699823705078076855030940117487095036186870474783 | 2025-04-16T21:21:56 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -102.132674 | [
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[
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[
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true,
true,
true
] | H8In16Pt8 | HIn2Pt | A2BC | [
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1,
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1,
1,
1
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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[
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0.42523006,... | [] | null | null | null | null | null | null | 2.902454 | 1.462025 | null | CO_1259589132399749072226174 | 12595891323997490722261745028581210431198175457707775115101675417416051293127578742881704509724844963322086024319739334430649990077028752318487646758179293 | 11761808175730749089762593088452022965302960157796070347485996130963717147267471265174219872770380484620240413130062215271984869457677056659222421887094820 | [
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[
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[
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... | [
true,
true,
true
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21,
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21,
21,
21,
21,
21
] | 32 | 2 | 3 | [
1,
1,
1
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PO_1007091992702701098040901 | 10070919927027010980409019768252918266054508007088986737649862800878163941126824434282302433026257316045735737972305559031541759745304378658959084117382681 | 2025-04-16T20:48:50 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -18.905187 | [
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[
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[
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[
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0.0014377... | [] | null | null | null | null | null | null | 6.189757 | 2.231906 | null | CO_2161673789728866383828944 | 2161673789728866383828944099885161994517509473535840730589889736775415727147830487749761615997804857193433371437666529638812162918978938676342442493304693 | 12262693551757406298306801432675044303910272966115012348068745002390074645954981529460017499482827173992791474440154707649502844335255916930712572306388011 | [
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[
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[
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7.1... | [
true,
true,
true
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28,
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28,
28
] | 32 | 1 | 3 | [
1,
1,
1
] | [
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PO_1007076357428414655356536 | 10070763574284146553565360973247220374966393095724545300379316849839526732387815247873188971442213793975250451931884856594684705378096004885213513733447266 | 2025-04-16T20:16:40 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -134.450446 | [
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[
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[
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1.750901... | [] | null | null | null | null | null | null | 5.332578 | 2.357136 | null | CO_5132475855901364609168635 | 5132475855901364609168635976199396235467362926039162127794897013676428871027210826451979180698751503776970444569174598889552780532302144024443599524484148 | 6238213631567885129382797005434735930315223398290876226379336404573502427763312355593555680079652246484395768320133350662638264943594889824267209245293585 | [
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[
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7.72397032
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[
3.67188404,
7.7441415,
... | [
true,
true,
true
] | K8Mo8Rh8Sc8 | KMoRhSc | ABCD | [
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] | [
0.25,
0.25,
0.25,
0.25
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45,
45,
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45,
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45,
45,
21,
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21,
21,
21,
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[
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[
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End of preview. Expand in Data Studio
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 test. ColabFit, 2023. https://doi.org/10.60732/bddeac8f
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 test. ColabFit, 2023. https://doi.org/10.60732/bddeac8fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 test
Description
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Dataset authors
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Publication
https://doi.org/10.1038/s41467-022-30687-9
Original data link
https://doi.org/10.6084/m9.figshare.19658538.v2
License
CC-BY-4.0
Number of unique molecular configurations
2495
Number of atoms
69572
Elements included
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Pd, Pt, Rh, Ru, S, Sc, Si, Sn, Ti, V, Zn
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
4.32 MB
Size of the auto-converted Parquet files:
4.32 MB
Number of rows:
2,496