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 |
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PO_4857788063089588409897718 | 4857788063089588409897718147921924449588794611435014224383257016752263752266355008944731997355642023522732196104088642196934160071675974808424665180748763 | 2025-04-16T15:44:35 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -177.692009 | [
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[
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9
] | 32 | 4 | 3 | [
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1
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PO_4890275690104098906300154 | 4890275690104098906300154892623733964507189550744722432211076778877061884438114427248809444103177007040942189030063878786003137426742258310730095216366068 | 2025-04-16T17:49:49 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -192.925805 | [
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[
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[
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... | [
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true,
true
] | Cr8In8Ru8Ti8 | CrInRuTi | ABCD | [
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PO_4890937859376500312336730 | 4890937859376500312336730524217657061307869458233442762560764747685115153613968241882859736146037372219207640425939691821496889628960057818095523672789759 | 2025-04-16T21:37:22 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -113.766289 | [
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[
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[
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0.766... | [] | null | null | null | null | null | null | 3.019444 | 1.156676 | null | CO_4874315518932338792750988 | 487431551893233879275098815616012634584220149366499089036536890148965486410037272191913336382234174808581423994420897138642384979250383463793048663976935 | 3317246357873009862331436207861752610786867954208805553290605862951580656312850509519617764053369505671910366812915632422257319197826858662148598013002593 | [
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[
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true,
true
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47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_14855"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4892535024431602280734920 | 4892535024431602280734920949179471943884553940177709581726290831702644824003648286513154085736771985029512918155950166802922823497545609285273640613197272 | 2025-04-16T18:09:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -37.197054 | [
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[
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true
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] | 32 | 2 | 3 | [
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"hme21_train_2142"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4894834280352574586336957 | 489483428035257458633695725698486021178575321043116503848582295914987250742902284497695267801606997050111224681454520915889810970333393301644839106714208 | 2025-04-16T18:33:43 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -82.717141 | [
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[
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[
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3... | [
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true
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7
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PO_4894500196011405005032450 | 4894500196011405005032450920451170192030913840852889205899197398743867820183247013714384713406637652211681839997586394210698828270737333209278427455026460 | 2025-04-16T16:07:30 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -56.538177 | [
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[
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44,
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30,
26
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PO_4895289153720481635759801 | 4895289153720481635759801103527434721115905074442937523842995891209610244235518831999642187421569665090440040298651551825176226340443588963896173791474853 | 2025-04-16T22:03:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -148.88555 | [
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9
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[
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[
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[
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[
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[
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[
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82
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PO_4882944677579413373413423 | 4882944677579413373413423768549987998880906965423066447688877064120573513544175490006081162709793042956631015075663407099196714627659186484358037528896591 | 2025-04-16T16:33:20 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -88.118436 | [
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[
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[
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[
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[
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true
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[
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[
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true
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[
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[
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-1.58... | [] | null | null | null | null | null | null | 7.057315 | 2.615948 | null | CO_1543202635840919452028250 | 1543202635840919452028250951299184984842324381771654096943406137498101824306689149531427213554439497015904071284863215102402431488678203221290304568196220 | 3022758267316550249100450379968019097121994877253306765185340078907808280303957658721095657503595032057508669751601820228529982777937197355209057004745537 | [
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[
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[
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[
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4.52572402,
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[
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1... | [
true,
true,
true
] | Cr2Cu2F2Li2Mn2Mo2N4Na2P4Pd2Rh2S2Si2V2 | CrCuFLiMnMoN2NaP2PdRhSSiV | A2B2CDEFGHIJKLMN | [
"Cr",
"Cu",
"F",
"Li",
"Mn",
"Mo",
"N",
"Na",
"P",
"Pd",
"Rh",
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9,
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42,
42,
29,
29,
16,
16,
25,
25,
46,
46,
23,
23
] | 32 | 14 | 3 | [
1,
1,
1
] | [
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PO_4883848800835993998316757 | 4883848800835993998316757827153620408274240580398139151042600837177128697348862298769260590068565223746435094254504733664866027426369689518838181469381270 | 2025-04-16T18:49:16 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.166274 | [
[
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[
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[
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[
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[
-1.18478616,
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1.60162136
],
[
-1.62706437,
2.5175892... | [] | null | null | null | null | null | null | 11.576169 | 3.573593 | null | CO_1730247905111761544587831 | 173024790511176154458783125643516247071439700912235537537263543249243368338643232777236339950815525396883322744291867495051595804235141224973472002687412 | 397518766460203573662151545738822490706412135106851306567504124366131678262690670520911978700839791903426859360533482659323663678069695020417651988443908 | [
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[
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8,
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[
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8
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] | [
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[
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[
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[
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[
4.4374904,
5.7427672,
4.73004584
],
[
0.55385808,
2.7256584,
2.... | [
true,
true,
true
] | AgAlAu3CaClCr2Cu3F2InIrKMnN2OPd3SSn3Ti2VZn | AgAlAu3CaClCr2Cu3F2InIrKMnN2OPd3SSn3Ti2VZn | A3B3C3D3E2F2G2H2IJKLMNOPQRST | [
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"Au",
"Ca",
"Cl",
"Cr",
"Cu",
"F",
"In",
"Ir",
"K",
"Mn",
"N",
"O",
"Pd",
"S",
"Sn",
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] | [
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0.03125,
0.03125,
0.0625,
0.09375,
0.0625,
0.03125,
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0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.09375,
0.0625,
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79,
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19,
22,
22,
23,
25,
16,
30,
49,
24,
24,
17,
13,
20,
8,
47,
9,
9
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_train_11643"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4879537365835671630416388 | 4879537365835671630416388781902985760276943222552734953122036260668169296967278486418319532561597521274461699068004974351556454906693496780010976538291686 | 2025-04-16T18:05:35 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -63.399772 | [
[
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0.2495166,
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[
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[
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[
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[
-2.13151379,
1.08724258,
3.14653511
],
[
-0.5868817,
0.84593004,
... | [] | null | null | null | null | null | null | 3.95299 | 2.108912 | null | CO_8575527557223775988841549 | 8575527557223775988841549343204955812267016841456892313617718694802577574789072659583786667965475903189512403785021256722605903368672880531906404297667828 | 9821015368746694406290348371936424527801689308687133371047548011710624657661580903426935002272363305328881107115166010184240972209701386883510267011601011 | [
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[
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[
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7
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] | [
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[
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[
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[
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[
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4.24823077,
2.14885034
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[
2.68203635,
6.91662825,
... | [
true,
true,
true
] | AgAlBaCaClCuFFe2InLiMn2NPd2 | AgAlBaCaClCuFFe2InLiMn2NPd2 | A2B2C2DEFGHIJKLM | [
"Ag",
"Al",
"Ba",
"Ca",
"Cl",
"Cu",
"F",
"Fe",
"In",
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0.0625,
0.0625,
0.0625,
0.125,
0.0625,
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13,
46,
46,
47,
29,
26,
26,
9,
20,
56,
7,
3,
49,
17
] | 16 | 13 | 3 | [
1,
1,
1
] | [
"hme21_train_224"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4879099694371111983673995 | 4879099694371111983673995292453135804767238782871872110097747877397247681670003541139041818798318965715688865212538486934837030934298983061336774148813412 | 2025-04-16T16:41:55 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -101.670779 | [
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0.36436926
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[
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[
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[
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[
0.10840283,
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0.90495061
],
[
-1.44794573,
-0.0395884... | [] | null | null | null | null | null | null | 3.906511 | 1.430765 | null | CO_1329856782390548196112814 | 13298567823905481961128142820767286963112196797656598782832472418291572699419590704028654247396672512698904326545162879978419023647448820670117034168331693 | 6173752702377743539140139094031249136689643930173200414703986794402126193864455616550647255927849891015210214280529565220892973468780063351027269045777027 | [
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[
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[
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[
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[
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0.03491638
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[
4.43074782,
3.52954457,
... | [
true,
true,
true
] | Mn16Na16 | MnNa | AB | [
"Mn",
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0.5,
0.5
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25,
25,
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_10682"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4879430527544232026070997 | 4879430527544232026070997855198919580011942764019390004296603828336099044828117607152998163992098746141666076353009837342877127350978264123491643947728267 | 2025-04-17T18:06:06 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -102.339092 | [
[
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1.07488823
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[
0.2549122,
1.40848504,
1.81130323
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[
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2.48887448
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[
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[
-4.0896838,
-2.00316503,
1.05166235
],
[
-1.50021546,
0.32525712,... | [] | null | null | null | null | null | null | 6.743059 | 3.021608 | null | CO_1300575758939713620577753 | 13005757589397136205777538401096675648454357416871059694125478714225845385974784764639613570072103667185728522538709911855396388749067395033335006637216350 | 9017173574753664845194192701982385412412113378297608068591080156287915539872857543078879725789900110394478360164028059904564384550836954456006458107081008 | [
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0
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[
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8,
0
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[
0,
0,
8
]
] | [
[
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[
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1.617902
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[
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2.49422024
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[
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2.686664
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[
6.92241688,
3.26834984,
0.45537336
],
[
0.75753888,
5.42468192,
5.18697... | [
true,
true,
true
] | CAgAu2Ca2FInIrKMg3Mn2Mo2NiPPbPdRuS2Sn3VZn4 | AgAu2CCa2FInIrKMg3Mn2Mo2NiPPbPdRuS2Sn3VZn4 | A4B3C3D2E2F2G2H2IJKLMNOPQRST | [
"Ag",
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"C",
"Ca",
"F",
"In",
"Ir",
"K",
"Mg",
"Mn",
"Mo",
"Ni",
"P",
"Pb",
"Pd",
"Ru",
"S",
"Sn",
"V",
"Zn"
] | [
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0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
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0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.09375,
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] | [
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44,
46,
19,
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20,
47,
49,
42,
42,
6,
79,
79,
25,
25,
16,
16,
50,
50,
50,
12,
12,
12,
77,
9,
15,
23,
82,
28
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_train_5836"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4880318292901129424283007 | 4880318292901129424283007102748355134299688333973455132184664245700089719578555377238270033395445591415723900971515900845725583235171113940028545211394951 | 2025-04-16T21:30:02 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -90.136388 | [
[
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1.4594677
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[
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[
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[
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[
3.30851834,
1.34349224,
2.13188698
],
[
-0.09676958,
0.5323183... | [] | null | null | null | null | null | null | 4.158871 | 1.568695 | null | CO_1878007875262300388909533 | 1878007875262300388909533327532302654131758846755351515825873485877934412039326673428674586877298940201308081424096459972032964992410185633984985651422850 | 6509257370661771414106403317403861894848361739312483499897858207226028882659468186302766187553424067872749700396433509045920987411125410702727066046873206 | [
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[
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[
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] | [
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[
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[
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[
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[
6.57008906,
4.45280977,
1.33221598
],
[
1.84288421,
6.0515679,
7.9... | [
true,
true,
true
] | Ag16Co16 | AgCo | AB | [
"Ag",
"Co"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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47,
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47,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_7583"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4880517801075880570053157 | 4880517801075880570053157384787431736077367384630369385072324428488153844396509054999178311314408064335423779641860657441282223976447054406109424062414506 | 2025-04-16T18:38:16 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -181.511544 | [
[
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-1.11250388
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[
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0.42245696
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[
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[
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[
0.03535559,
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-0.95102972
],
[
0.13485666,
-0.17142... | [] | null | null | null | null | null | null | 3.468685 | 1.430078 | null | CO_1271895933718031409901273 | 12718959337180314099012738554991748681053161516615820054446998590401187944998413760521379410339378301696165992730125630235493283692306663147545175815996632 | 10636477498305902104601260606392335421863174015228954425094364981950371829617973511250545345722270887828619758036416001582457417427739948364079531587369492 | [
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[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
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1.401642
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[
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6.63122451
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[
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[
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6.36989056
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[
1.86335389,
8.28180866,
3.80848107
],
[
3.49229346,
3.38190398,
1.... | [
true,
true,
true
] | Cl8Ir4Pd4Pt4Ru8Sc4 | Cl2IrPdPtRu2Sc | A2B2CDEF | [
"Cl",
"Ir",
"Pd",
"Pt",
"Ru",
"Sc"
] | [
0.25,
0.125,
0.125,
0.125,
0.25,
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21,
21,
21,
44,
44,
44,
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46,
46,
46,
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17,
17,
17,
17,
17,
17,
17,
78,
78,
78,
78,
77,
77,
77,
77
] | 32 | 6 | 3 | [
1,
1,
1
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[
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[
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[
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[
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30
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[
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true
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45
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[
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1.... | [
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true
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42,
42
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[
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0.2610... | [] | null | null | null | null | null | null | 5.251496 | 2.016169 | null | CO_2847437603210982944468355 | 2847437603210982944468355344182411409073158295763338305797717403722938198970126128862841379805061396132162296790829386571223710839704887840300439759701106 | 12308782091852347539788923388701164275787522956854698611294300663324656054347506640289888134292252553300760214646558960524879836120780982615195109765252942 | [
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[
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true
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17
] | 32 | 2 | 3 | [
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1
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[
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[
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-0.590... | [] | null | null | null | null | null | null | 6.18281 | 2.48017 | null | CO_8342662896706092965796703 | 8342662896706092965796703710943020603115364151666917467921287117162707991886200062094365420821436492862908213425570375715188446812339025956107678553797660 | 10055646637202565058544859151870035947764305814105839115712692698783187539329160495764808435202441095686624384463489717273045068650644853189133852388996588 | [
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46,
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26,
42
] | 16 | 14 | 3 | [
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1
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[
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[
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[
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true,
true
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11
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"hme21_train_9758"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4907084621036846927191856 | 4907084621036846927191856248036733440078395070350218091956032388716610537114894387669856203949726273233690531572917086961222518743324610345729559326603836 | 2025-04-16T17:18:32 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -184.453255 | [
[
-0.35962926,
0.70033318,
3.63497242
],
[
3.661795,
-0.25765931,
-1.48463857
],
[
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],
[
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],
[
-0.60659696,
-1.35930554,
-0.44542874
],
[
0.97792271,
0.75815... | [] | null | null | null | null | null | null | 3.973068 | 2.062497 | null | CO_1233892858378284516555587 | 12338928583782845165555874513461121807572118689633999331524212390800295805216068469637848148524842187908692720278102665202341532311784276804817909490107118 | 10740800849046579360093934133295754457909225641751563822225763786055469946423825336310793750621885515762167282467502081958521994825475641228081025698721108 | [
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[
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[
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17.6
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] | [
[
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[
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[
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[
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],
[
3.48371426,
2.36567672,
3.13063062
],
[
2.60184839,
0.24250556,
... | [
true,
true,
true
] | Fe16Ir16 | FeIr | AB | [
"Fe",
"Ir"
] | [
0.5,
0.5
] | [
26,
26,
26,
26,
26,
26,
26,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_5742"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4907373169445748435749594 | 4907373169445748435749594033892616318237810562386341530477871847237645333620243507252503145019296263629751800055786409408859346458756732354221137131089248 | 2025-04-16T15:44:44 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -183.620688 | [
[
0.62156218,
-0.38907903,
0.05094645
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[
1.65657504,
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0.40151869
],
[
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[
4.362121,
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],
[
-0.1438094,
-0.09163045,
-0.39202627
],
[
-0.36237947,
0.422460... | [] | null | null | null | null | null | null | 5.692916 | 1.836193 | null | CO_1181803728660303404921069 | 11818037286603034049210698056131536323064912236094262431201069287405229233480567386067134732548166051565454215952806412669094350256012220257087554946938944 | 327879637224375054882620674583435447065732744756575439633466330650945382331175390172814690794127118180512071132700650423600757856763276449710811822989822 | [
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[
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[
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17.6
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] | [
[
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],
[
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16.6497987
],
[
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[
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[
2.46365293,
8.45604742,
9.86123301
],
[
4.20475018,
7.47810386,
... | [
true,
true,
true
] | Mo8N8V16 | MoNV2 | A2BC | [
"Mo",
"N",
"V"
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0.25,
0.25,
0.5
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23,
23,
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23,
23,
23,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"hme21_train_19540"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4907147574946749909114077 | 4907147574946749909114077031630235838187503105998990878413657438608652072444915911998998643318923655200991675384870477493006211421089555460067923246847723 | 2025-04-16T15:43:39 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -190.824782 | [
[
-1.1509873,
1.13830177,
0.87605229
],
[
-0.21111709,
1.20052245,
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],
[
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[
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],
[
0.86453663,
-1.77148191,
1.0291988
],
[
6.58963398,
-3.08123... | [] | null | null | null | null | null | null | 9.828591 | 2.854287 | null | CO_3333850609855889452300041 | 3333850609855889452300041720941900418934834903600265859222546947199397945451749807016792716224033543915667270576879317091196228085854582991185813375312558 | 10349908213037048083106397961320920006066540361471961711007297010284002688694147144314349477655691795889050591571491980899173622142300586956239092307986375 | [
[
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0,
0
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
5.25916046,
2.53337559,
0.54267805
],
[
7.73587637,
6.80376796,
3.63802859
],
[
5.41983226,
5.58200931,
8.40967494
],
[
8.74204769,
4.70770555,
8.39108142
],
[
1.14719669,
1.57723702,
4.6590764
],
[
4.00620044,
0.20470023,
... | [
true,
true,
true
] | Al8N8Rh8Sc8 | AlNRhSc | ABCD | [
"Al",
"N",
"Rh",
"Sc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
21,
21,
21,
21,
21,
21,
21,
21,
45,
45,
45,
45,
45,
45,
45,
45,
7,
7,
7,
7,
7,
7,
7,
7,
13,
13,
13,
13,
13,
13,
13,
13
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_1619"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4901012184236847303340438 | 4901012184236847303340438553286245111130479835309949864998675583110450230622689442824150256932190383340243695006532236066564202605196352875333662482659260 | 2025-04-16T15:43:58 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -116.666143 | [
[
-0.34838638,
-0.46596561,
0.52464486
],
[
-0.64062917,
0.52502718,
1.35748217
],
[
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],
[
0.83187886,
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],
[
1.30739047,
2.74240834,
2.51218948
],
[
-0.28134928,
0.4647... | [] | null | null | null | null | null | null | 3.942229 | 1.207737 | null | CO_3826613040808315352339374 | 382661304080831535233937404282893966008976415349369715430959638150840883399349463782734611080113821191049523073021785848422809897531819540908467722377100 | 13227705145018471170000021879267191961265995895907286708223850946269551189497778031890105039938999706031237766491410790323295798118454897075427983882798246 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
1.3234357,
2.87407947,
8.0495492
],
[
5.64830966,
5.29574822,
7.89476002
],
[
3.36986364,
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2.66343968
],
[
7.13565996,
3.57219086,
6.53260256
],
[
5.4798612,
4.80289885,
17.57635158
],
[
6.12804342,
4.38866525,
... | [
true,
true,
true
] | Cl16Fe16 | ClFe | AB | [
"Cl",
"Fe"
] | [
0.5,
0.5
] | [
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
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26,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_2411"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4901919209445243832619645 | 490191920944524383261964593180129301943506059059833392502535828752619416330354549217689447136763282803632870098973827381748075038099562547563106980462033 | 2025-04-16T19:57:22 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -70.655275 | [
[
-0.4019543,
2.69258622,
2.12923706
],
[
0.69597962,
-5.50954593,
-4.27033046
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[
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[
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],
[
0.87465495,
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0.17408994
],
[
-0.41184288,
-0.956842... | [] | null | null | null | null | null | null | 7.00537 | 2.407704 | null | CO_8160338967682511276912936 | 8160338967682511276912936082184218699368898364721447800958920277189578976336965592837029624635798825485044703293266472619260930007646834775412602349613113 | 11344788536965597204954214085360246816583756872695136943843047198102943872401448410053551670547177950674011449005894999690834510018909136890790724884363470 | [
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] | [
[
2.98830343,
0.9541924,
5.62122246
],
[
1.35292612,
1.31590928,
0.10849832
],
[
5.39941031,
3.78087927,
6.80589014
],
[
1.53873958,
4.785543,
6.43021778
],
[
4.72396694,
4.61870444,
3.67662904
],
[
6.99220487,
3.17826292,
4... | [
true,
true,
true
] | HAuCaFeIrKMgMn2MoPtScSnTiV2 | AuCaFeHIrKMgMn2MoPtScSnTiV2 | A2B2CDEFGHIJKLMN | [
"Au",
"Ca",
"Fe",
"H",
"Ir",
"K",
"Mg",
"Mn",
"Mo",
"Pt",
"Sc",
"Sn",
"Ti",
"V"
] | [
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0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125
] | [
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78,
22,
50,
42,
25,
25,
23,
23,
19,
12,
21,
26,
20,
77,
79
] | 16 | 14 | 3 | [
1,
1,
1
] | [
"hme21_train_7849"
] | 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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