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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true
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26
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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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[
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true
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11,
11,
78,
13,
20,
56,
30,
79,
19,
46,
12
] | 16 | 14 | 3 | [
1,
1,
1
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"hme21_test_188"
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[
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[
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true,
true
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28,
28,
28,
28,
28,
28,
28
] | 32 | 4 | 3 | [
1,
1,
1
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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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[
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[
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[
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true
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"Ni",
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0.0625,
0.0625,
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0.0625,
0.0625,
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78,
78,
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42,
42,
28,
28,
47,
47,
45,
45,
50,
50,
16,
16,
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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],
[
0.19092315,
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[
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true,
true
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0.5
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23,
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49,
49,
49,
49,
49,
49,
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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[
-0.81260034,
-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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[
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true,
true,
true
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"Cu",
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"O",
"P",
"Pd",
"Rh",
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0.0625,
0.0625,
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0.0625,
0.0625,
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42,
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12,
21,
30,
24,
56,
17,
14,
29,
15,
50,
3,
8
] | 16 | 15 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_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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true
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1,
1
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"hme21_test_2061"
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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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[
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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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29,
29,
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78,
78,
12,
12
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1
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PO_4904860959077889694231761 | 4904860959077889694231761050627620330242417385417235797766984079596726744963674710464492575463444620784050193478522885438657282411608476962241849176732969 | 2025-04-16T18:12:42 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -241.038693 | [
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[
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[
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true
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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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[
0.19770906,
-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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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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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[
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[
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true
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21,
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21
] | 32 | 2 | 3 | [
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1,
1
] | [
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PO_1005384899597622411431711 | 10053848995976224114317114936517027583201121170445548130526090033755545652432950728749189439705201582960981256771486527725967472771309745339891770894639065 | 2025-04-17T17:45:49 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -135.017289 | [
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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
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[
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true,
true
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[
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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 | [
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[
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 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
1.47704383,
7.78401677,
0.34387751
],
[
3.80434657,
3.21684581,
2.27255626
],
[
1.53677744,
8.64607946,
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,
-0.21991... | [] | null | null | null | null | null | null | 2.236184 | 0.916134 | null | CO_1870427910360501790739213 | 1870427910360501790739213176471915960709502491987502533927959320616961922273627747914695142576811574156126870164627350643738395137458982170637270802897339 | 12048562219372981425214918179470292623616581224880071418441626185589951064421883217280315241417839962914940889181929740262047347566844866037019044639122034 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
1.24955864,
0.07727878,
3.30035552
],
[
4.40362199,
1.57676587,
7.1719699
],
[
0.5035397,
5.87624444,
7.14971611
],
[
2.22571826,
4.20468039,
8.19310782
],
[
7.96236091,
0.43893027,
6.3803432
],
[
7.78551127,
4.6330167,
6.... | [
true,
true,
true
] | Co8Na8Sc8Zn8 | CoNaScZn | ABCD | [
"Co",
"Na",
"Sc",
"Zn"
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[
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[
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[
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true
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42
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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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[
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25,
25,
12,
12,
78,
78,
78,
78
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1,
1,
1
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[
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true
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26,
26,
26,
26,
26,
26,
26
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1,
1
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[
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[
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14,
14,
14,
14,
14,
14,
14
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1,
1
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[
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1.60946... | [] | null | null | null | null | null | null | 8.175148 | 2.342272 | null | CO_9061792394485583193774714 | 9061792394485583193774714359388167984699741109042176391640668173025257787231525374380573097582781331364964853931048091536416163073481012702853270927627805 | 9530232475666553704999181973310622868476205592453972941143580547884649515613887750035232943649540387603591374392463871800386634158017929808287095483798755 | [
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[
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true
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19,
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45,
45,
23,
23,
49,
49,
82,
82
] | 32 | 12 | 3 | [
1,
1,
1
] | [
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[
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[
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true,
true
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82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | 3 | [
1,
1,
1
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[
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true
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1
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PO_4456387289763157012847935 | 4456387289763157012847935528313686669001886980429757629459978285076416083383596743139933730421339083698665199292686074399386749597141215143214571912365173 | 2025-04-16T18:43:13 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -121.371283 | [
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[
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[
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true
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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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true
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45
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[
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[
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0.321698... | [] | null | null | null | null | null | null | 3.708373 | 1.693303 | null | CO_1220392787814675321443730 | 12203927878146753214437309294943796139429534616053755209885978592520739982652622920116722807062022270160847036166403006317367624551283959478396613972689135 | 6305657206736292794331382445578368859353557982590611066606612260042537450793611804185245090053520474579686089001952268771423049187400406633832924824841338 | [
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[
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[
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[
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true,
true
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true
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[
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true
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19
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[
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[
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true,
true
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16,
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16
] | 32 | 4 | 3 | [
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[
1.20144571,
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[
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true,
true
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"Pt",
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0.125,
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0.25,
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78
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] | [
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PO_4549389740228001872777397 | 4549389740228001872777397665927199014416246235880082327784645509999685556506690017778780227924465104007221724487146658585885140603101870594728601453468107 | 2025-04-16T19:56:50 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -29.064965 | [
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[
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[
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true,
true
] | F3IrKMoRuV | F3IrKMoRuV | A3BCDEF | [
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44
] | 8 | 6 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4542080808398991871982199 | 4542080808398991871982199152439628031900991632054447253697508369312611302098421816712427045997970836944656238525090927404494429340887768959766942712009045 | 2025-04-16T21:44:51 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -77.989856 | [
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[
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[
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true,
true,
true
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0.5,
0.5
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9,
9,
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9,
9,
9,
9,
9
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1,
1,
1
] | [
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PO_4542451180607482178243172 | 4542451180607482178243172932488427974826442541717782473277373661158621014067020158339634497031533344337760170400010155277903537157544203599925835175698379 | 2025-04-16T19:49:36 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -131.546452 | [
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[
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[
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[
1.48636777,
0.6137756... | [] | null | null | null | null | null | null | 9.863669 | 2.675856 | null | CO_5606787493610065129184034 | 5606787493610065129184034684512045398069736541340486969827313532654214722320752314972381401754008269938022623886913616622702742846529317750850392986200456 | 6117883387302132421438132297529032035646641500860142334107541919385463030600041842179005722361154840484703023571427039053075821780035084947482821628434545 | [
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[
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true,
true
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0.03125,
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0.0625,
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0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
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44,
44,
44,
17,
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20,
29,
26,
8
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1,
1,
1
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[
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[
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true,
true
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23,
23,
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23,
23,
23,
23,
23
] | 32 | 2 | 3 | [
1,
1,
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4555040730884953991543275 | 455504073088495399154327588343997696926845026153314405435940709362678283129461777973976289360256495568135399367710450228791836389340044686099390688818441 | 2025-04-16T17:33:31 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -86.509216 | [
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[
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0.42941832... | [] | null | null | null | null | null | null | 8.791142 | 3.231444 | null | CO_9183178864723128389794867 | 9183178864723128389794867199305898519096027795708479602171894925235646968678298351108135100666266185806987418254253496611695319931974925933354564677728512 | 12600054224484807658101024757813973266918503393399891481346032993751665615205099352257682844331193030974773965800429558145718974624843052230817387309127494 | [
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[
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true
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50,
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29,
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29,
29
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1053965199163942406053848 | 10539651991639424060538480133213078750197560063586352965715634449734581357083102776725902511144610427586045683091195303952064266358739080317503173059334508 | 2025-04-16T18:24:08 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -31.622367 | [
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[
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[
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[
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[
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1... | [
true,
true,
true
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"H",
"Mo",
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1,
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50,
15,
15,
17
] | 8 | 7 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1016429518154656947502559 | 10164295181546569475025592071526808685364557583270545602872245397964203014571639652970947675245488642028195553606555959647982335633449423466097814395938224 | 2025-04-16T15:43:54 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -26.738245 | [
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[
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[
0.82042128,
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[
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true,
true
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77
] | 8 | 7 | 3 | [
1,
1,
1
] | [
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[
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-0.8778710... | [] | null | null | null | null | null | null | 4.621491 | 1.325813 | null | CO_1072853691568246232052386 | 10728536915682462320523865838638744196082919171050276931058549718709770798483096618592471259115463999823905770973107093153734282356484933637642002597977524 | 5986296899585028309646751049114495924558271345484598906415391721008039437764078863287881011763832654928957062694155792072806296472107261724199791287668437 | [
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[
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... | [
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true,
true
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42,
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42,
42,
42
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_2415"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1016614115296300198936740 | 10166141152963001989367406167489817992291960889749200685878644008933146794797793817147364604399814421484854194778500950378567555221406492785153386503629234 | 2025-04-16T16:23:01 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -154.797771 | [
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[
0.69418099,
0.85746187... | [] | null | null | null | null | null | null | 10.988115 | 4.053076 | null | CO_3450951995675874258030333 | 3450951995675874258030333710393126545020773590905781269650690723716208876180684986137228267738807296190543844722946630751960827584902176777145157779074743 | 12125003690581183452195247049498674091596704582623672037213812386027491034213447935457306230733464377089668350332852689993118689470820548625660560007795 | [
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[
0.18722194,
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3.... | [
true,
true,
true
] | In8N8Ru8S8 | InNRuS | ABCD | [
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"N",
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"S"
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16,
16,
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16,
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16
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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true,
true
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8
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1
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[
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[
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true,
true
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1
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PO_4569383278421138501717817 | 4569383278421138501717817982045563999404613687430014830651236328625190807385916098158524060857653089950213093169184075829604537409159730879623290282706510 | 2025-04-16T15:44:09 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -130.101538 | [
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[
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true,
true
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21,
21
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1,
1,
1
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[
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0.103420... | [] | null | null | null | null | null | null | 12.61154 | 2.346952 | null | CO_8598665742070988293185586 | 8598665742070988293185586269077511217250665318712352962412501239608276688081662375381417917442211249574140228808656597801576970613167121651514040275750529 | 1964027257743782183825695412126380643682042250277362091235296915336175473980018715077413099462000252690199051471990404836056004191336249699381987493654148 | [
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[
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true,
true,
true
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8,
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8
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1,
1
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[
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[
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0.5323... | [] | null | null | null | null | null | null | 8.235344 | 5.352417 | null | CO_3733331753335756829423686 | 3733331753335756829423686360893646148801651984514015948059298471304152031423481693337302306434507650992026918639340452557727641813265534433530604870938672 | 9884520850738177762758602422900223114150634225279352960775955404305146237429434419111679817939469659049749445207810531229601001573360877032537230527706703 | [
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[
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true,
true
] | Co2CrFeKMnMoO2PbPt2SiTiVZn | Co2CrFeKMnMoO2PbPt2SiTiVZn | A2B2C2DEFGHIJKLM | [
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"Mn",
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82,
23,
26,
30,
27,
27,
42,
24,
19,
22
] | 16 | 13 | 3 | [
1,
1,
1
] | [
"hme21_test_1588"
] | 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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3.086508... | [] | null | null | null | null | null | null | 10.327808 | 4.948202 | null | CO_9085911937366122461201438 | 908591193736612246120143831661150949894769911001450025681396452979399800528835788250167445556003428244494423788137832711559511410455998694729326872000255 | 131800784176012272998708917804275173539821933546172737427517237187412865667173042696904080232785754860441720619504203579693505831861050269890456366224479 | [
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[
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1... | [
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true,
true
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8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1055995516523153514939849 | 10559955165231535149398494932912109605703449434449827792225740549761857906207208311850434130402392146110381558791751163298995395779939166736572073010222088 | 2025-04-16T20:14:53 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -163.433384 | [
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[
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[
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0.55859366,... | [] | null | null | null | null | null | null | 4.837886 | 2.76707 | null | CO_1035216728335195984464589 | 10352167283351959844645899097877925217355013347999371268363326599386149772380349307400748500323963924672589142712784091984346071249326630285898084848173935 | 10075667572592624016278087357895089609668944368108456551179357830029023845905782493367053058493346524241126008342047340303531078860630605450638631572694330 | [
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[
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2... | [
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true,
true
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PO_1055967250136561289600934 | 10559672501365612896009343830427944538381698045775731124748153610823250123045904730567506631581260795235253449229105779440188969893393565862556148676380891 | 2025-04-16T18:21:55 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -118.435316 | [
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[
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true
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PO_1056906620387478228277797 | 10569066203874782282777976457271342749067823789559751828615858008452397734340145903685445711349651130179216999010856229895968818049532792800730565529969917 | 2025-04-16T20:58:52 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.769061 | [
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[
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true
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PO_1056523867185601130264606 | 10565238671856011302646062223115826389591788241019368370802339087329586653949258245150277396366604703023267313449646450808681976216174613615792925385552333 | 2025-04-16T18:21:17 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.176334 | [
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[
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true,
true
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PO_4610605465015384783181273 | 4610605465015384783181273128067661317536602737933144096007998324204249001396712135709481542741611541248879518435533159461589601774949152232742617242901387 | 2025-04-16T18:12:40 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.722109 | [
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[
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true,
true
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PO_1057659678404655529563120 | 10576596784046555295631205758047156458164090363572783636471868408965475047279940051533734044113872906088600058894761478672451817403273748863364465491387152 | 2025-04-16T19:07:41 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -116.14211 | [
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[
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1.13985... | [] | null | null | null | null | null | null | 3.121664 | 0.92375 | null | CO_5497045771203551854389976 | 5497045771203551854389976356036435018645770687192483452459749592166379371800779618266912141369976964418967896943611283531332572064835118475129656598509208 | 4989158872736070406598431146022383439552408471009935485235496441831820822038594160721505925212731336443047061489476227756978599848204256947600824275020993 | [
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[
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true,
true
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] | [
"hme21_test_1576"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4591247726590224581594022 | 4591247726590224581594022777574689495868667566620478777139840625769520862564547095325589126233148951599689234667852020077986513633492309980808731239996701 | 2025-04-16T16:08:59 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | 43.889377 | [
[
0.36999575,
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4.27551465
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[
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[
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1.65798286
],
[
1.39058714,
3.02426666,... | [] | null | null | null | null | null | null | 6.031011 | 3.217566 | null | CO_4187805720855214108695392 | 4187805720855214108695392506699129110007836161226473708428716730619907599250872045998743986468718027275951150452467411807808562238954109991998013879055181 | 8507670557783933571195520206515365228183071323751911129980229929201420257477927327493251432638072621691314794576793124657074227010666786679418311837415574 | [
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[
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4.09409396
],
[
8.76654442,
1.73892382,
... | [
true,
true,
true
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"Ba"
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1
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56,
56,
56,
56,
56,
56,
56,
56,
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56,
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56,
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56,
56,
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_test_1327"
] | 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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