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_4613679964855081431755023 | 4613679964855081431755023358552346871679770975676580633014788175746837343167851728627018274851471671889023929332840740094477382074505622148937085603206120 | 2025-04-16T18:39:28 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -106.861656 | [
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[
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[
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true
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47,
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9,
9
] | 32 | 13 | 3 | [
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1
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PO_4614468338278901691438169 | 4614468338278901691438169442876087766373246942050469559545226237760783827812875552302011594222231956943556804172658792776298439279582625517455510046812321 | 2025-04-16T19:49:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -127.720025 | [
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[
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1.91175... | [] | null | null | null | null | null | null | 3.639306 | 1.455817 | null | CO_1024060301564619242034764 | 10240603015646192420347649992943173420401250128609408826394862520003368865132951039219925413472271899206833673923678942378084452030265172057760098065496832 | 8282402207605766376323402742361948917400433859238184438295429896747282993024311179380582134624936918929598934685781920417372297809617317102748470112572426 | [
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[
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... | [
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true,
true
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9
] | 32 | 2 | 3 | [
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1,
1
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PO_4616378706728561273088421 | 4616378706728561273088421178239422639404218803559342972787343226137040074806276624198773802437077994153864621951757546407249183705988118478398510420391218 | 2025-04-16T17:54:28 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.108819 | [
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[
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-1.02... | [] | null | null | null | null | null | null | 3.419658 | 1.220405 | null | CO_8338731190188030938983540 | 8338731190188030938983540533720559945785711997641169910207168449517449682101845977088394487756407534157932054758720274949524134058368632334082970591722869 | 5538363068204623934765216228401958684288259325488531307651797324805068845482787904407974842972105182281188788803926853305977698359293437012806638442453765 | [
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[
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true
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42,
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46
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1,
1
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"hme21_val_312"
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PO_4606311459497860127581485 | 4606311459497860127581485754649866259994490658811372007318181502445327226534669999767109123544747943598604252294785954539619491623451883385017852763856011 | 2025-04-16T21:57:13 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.098766 | [
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[
2.83338074,
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[
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[
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... | [
true,
true,
true
] | C2HBaCa3Co2Cu2In2KLi2Mg2NNaPPt3RuS2ScTi3Zn | BaC2Ca3Co2Cu2HIn2KLi2Mg2NNaPPt3RuS2ScTi3Zn | A3B3C3D2E2F2G2H2I2J2KLMNOPQRS | [
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78,
78,
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56,
21,
16,
16,
11,
15
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1,
1,
1
] | [
"hme21_val_390"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1057657526784951073906928 | 10576575267849510739069285122533802251850949117965398857507151343826416163573159113051432178781865673884161437715172382386941270218742161472407651151324569 | 2025-04-16T17:44:43 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -143.27318 | [
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[
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0.357582... | [] | null | null | null | null | null | null | 3.89504 | 1.410132 | null | CO_9412662916076647902749549 | 9412662916076647902749549253098300898870189811193469184770415520051132935652727480326434174467976483267160476548012519755432120632639869623199407597987153 | 11917939495509132858857245303448985625283451378685423156795172195888981783185564904184528033591055890861317146477414976998065376584180969231463787900583313 | [
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[
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7.... | [
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true
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46,
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46,
46,
46,
46
] | 32 | 1 | 3 | [
1,
1,
1
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"hme21_val_2046"
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[
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0.480234... | [] | null | null | null | null | null | null | 19.459479 | 4.83788 | null | CO_9633254953946292723271534 | 9633254953946292723271534730749611873510917269273608015010236532745485206619157602836397443163703199101546340314116272358558281085608970930768863526428372 | 1594208334023863316923153863159457256851685653925589842537614886041803160568170783152283474334540914467207897872876327982830110872664434124100745815960734 | [
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true
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PO_4617451044329018626891865 | 4617451044329018626891865867148739205231794568816204023061113487094886474874432283118490214110935555419993659078684572363422653892146313634229948620031572 | 2025-04-16T18:09:14 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -130.940772 | [
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[
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[
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true,
true
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PO_4625128048481239314721729 | 4625128048481239314721729095261595838855624369667589877789413708376394937040847954600731960017717345771242676638844923713494968786833678252721623463457064 | 2025-04-17T18:16:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -95.197728 | [
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[
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[
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true,
true
] | MnMo2N2OP2Rh2RuScSn3Ti | MnMo2N2OP2Rh2RuScSn3Ti | A3B2C2D2E2FGHIJ | [
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[
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[
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2... | [
true,
true,
true
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22,
22,
44,
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49,
78,
78,
82
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1,
1,
1
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PO_1018374322183593942259421 | 10183743221835939422594217123681903271923145265870188822970979437562058688907448384179134234383778639472603021472485943846525731183361587109530697538709914 | 2025-04-16T20:34:49 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -156.345076 | [
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[
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[
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[
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... | [
true,
true,
true
] | Ca16O16 | CaO | AB | [
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0.5,
0.5
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_1018408290294614408445580 | 10184082902946144084455809085753449824373797775848791771898382838082388475237026957186645729074743696334141465264453178381872997008567945318989114147024973 | 2025-04-16T16:33:14 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -19.892772 | [
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[
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[
0.34797379,
-0.466679... | [] | null | null | null | null | null | null | 12.182686 | 3.871733 | null | CO_7502281034752463165289817 | 7502281034752463165289817350326837517742949972752178328471204602337653580395239861330226159834507730418450910348180009360792955593116692794057355543723499 | 5613995224306720114993961205750797672001219767531125617337837698224395337443628332612614759157555924353130248627258478320086892015558601576720764887428210 | [
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[
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[
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[
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[
3.65256954,
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3... | [
true,
true,
true
] | HAuCa2IrNaSSi | AuCa2HIrNaSSi | A2BCDEFG | [
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"H",
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] | [
0.125,
0.25,
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77,
20,
20,
1,
14,
11,
79,
16
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_val_1221"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1018401854376835903634543 | 10184018543768359036345438690000966020195765879574154247105941874125343924568628169712865612947897545924858761978397852230832374702995778158487098156605665 | 2025-04-16T15:44:09 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -152.507833 | [
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[
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[
0.18112552,
-0.5449715... | [] | null | null | null | null | null | null | 2.829807 | 1.514243 | null | CO_3211711525916805043896302 | 3211711525916805043896302520037940089674128586292209417997693690683212796497618416578197480801724145045060633733644598868540772341596230214117981134842665 | 2944002983138122475837108890525703010533046221251358112889106156933351825041318249018632208359757733706495408325672656453562759459943973463227057061053894 | [
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[
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1.00368558
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[
2.35335927,
5.41210102,
... | [
true,
true,
true
] | Ca16Ru16 | CaRu | AB | [
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0.5,
0.5
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44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2473"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1058363579984287710073361 | 10583635799842877100733619996887196418643125643398319142726874082939064652223542213740653980845318328635119257731798451154302405466186204533851927227537568 | 2025-04-16T18:28:20 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -143.550649 | [
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[
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[
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[
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12.3971... | [] | null | null | null | null | null | null | 19.042194 | 7.677298 | null | CO_1129733099441157140594747 | 11297330994411571405947476544193715754091056574590396426407212356400694669182347979708722959584788311944953043782014654735318628755457053060058776060208568 | 3205460577210648743322342070315029403226443597037365943822331769903489000228048558258328475871154593640270468367077661200326195872380622175739721167332006 | [
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true
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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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46
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1,
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[
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[
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21
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1,
1
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[
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true
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45,
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42,
42
] | 32 | 13 | 3 | [
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1,
1
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[
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[
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8.77542046
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[
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6.18884138,
7.87292818
],
[
3.96590902,
5.10703688,
... | [
true,
true,
true
] | CKMgN2RhScZn | CKMgN2RhScZn | A2BCDEFG | [
"C",
"K",
"Mg",
"N",
"Rh",
"Sc",
"Zn"
] | [
0.125,
0.125,
0.125,
0.25,
0.125,
0.125,
0.125
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7,
7,
30,
21,
12,
19,
6,
45
] | 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_4634108328864800580328562 | 4634108328864800580328562850659758262525590675526853042809726284507656712555725028194399863589109813674222671409685421371257479754992055489284431993560947 | 2025-04-16T21:28:46 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -26.299973 | [
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[
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[
2.41299433,
2.33649... | [] | null | null | null | null | null | null | 5.05946 | 2.846394 | null | CO_1220947085205197777261972 | 1220947085205197777261972604026642882194370538317908518994781158989349836649845121374482038221674656395440035416157506089497310710629185565464847513735887 | 9643396561762095882612412067090061174741963418731190973071683793747379220538192707873429456980365885938544638095156072194322617791956031119641129747418610 | [
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[
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[
8.40680667,
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7... | [
true,
true,
true
] | HAuClInNPbSiTi | AuClHInNPbSiTi | ABCDEFGH | [
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"Cl",
"H",
"In",
"N",
"Pb",
"Si",
"Ti"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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1,
82,
17,
79,
49,
22,
14,
7
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1,
1,
1
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PO_4642981042286249758710847 | 4642981042286249758710847123357953922296465351406570898658782002668305372729755840758159094672303545565779470025947435673546735403387115531054913173295696 | 2025-04-16T21:29:37 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -111.063326 | [
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[
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[
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2.61594777... | [] | null | null | null | null | null | null | 5.536985 | 2.110211 | null | CO_1151049070558263177156385 | 11510490705582631771563853410229480800579709282400419909302908110783198413219951404506148068219588638563043246136700547930637627372067805928646849910074450 | 4124116041076120565225560931485402419685003379318751455566865169405406663183767026126763584168824682020336369912064790611088409005704145804628537760033647 | [
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[
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1... | [
true,
true,
true
] | Rh16Zn16 | RhZn | AB | [
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0.5,
0.5
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45,
45,
45,
45,
45,
45,
45,
45,
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45,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 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_4642072433885778899814373 | 4642072433885778899814373438440561225701779855662972221725134276828947666584619382387839944433339459813806512770371193983194129149785828343760156540969949 | 2025-04-16T20:09:21 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -17.451468 | [
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[
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[
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[
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-0.1063... | [] | null | null | null | null | null | null | 4.726471 | 1.752929 | null | CO_9968224338501781843988769 | 9968224338501781843988769094762417006396127656647403717725868243860806513867302638504531220738244565630393247610959669883568148911363428962502798992726893 | 1238240642845125196730490595886175478705759179942594536756534676254588888080033207662490573720510648902507858311084864888398996150587538691055625497127024 | [
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[
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[
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[
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[
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6.43245495,
7.10437763
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[
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0.47162333,
... | [
true,
true,
true
] | AuK2MoPb2RhZn | AuK2MoPb2RhZn | A2B2CDEF | [
"Au",
"K",
"Mo",
"Pb",
"Rh",
"Zn"
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0.125,
0.25,
0.125,
0.25,
0.125,
0.125
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19,
19,
45,
79,
30,
42,
82,
82
] | 8 | 6 | 3 | [
1,
1,
1
] | [
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[
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[
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... | [] | null | null | null | null | null | null | 2.119231 | 1.084525 | null | CO_8173642751989992468342961 | 817364275198999246834296133111066230171812196441702026188581092768414310602051833933034914559145648351334924492536963982799274324271117299740727000906981 | 8653286372935755501818654874745473363275677758794668164807945648546079883053847634326041837995201799418513663674804119766711521156600507535707357131656760 | [
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[
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[
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[
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0.79730992
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[
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... | [
true,
true,
true
] | H8Ca8Co8Fe8 | CaCoFeH | ABCD | [
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"Fe",
"H"
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0.25,
0.25,
0.25,
0.25
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27,
27,
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26,
1,
1,
1,
1,
1,
1,
1,
1,
20,
20,
20,
20,
20,
20,
20,
20
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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PO_1059552918731964285982590 | 10595529187319642859825905871397322672835805963974001004558042895261643517721924365028923579723239733955544164557760144538079081698262985769879811338738091 | 2025-04-16T17:13:54 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -118.295123 | [
[
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2.86977964
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[
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4.0029618,
-0.29441219
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[
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[
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[
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0.19118789
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[
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0.0687798... | [] | null | null | null | null | null | null | 4.349909 | 2.11477 | null | CO_3945273956467802054239688 | 3945273956467802054239688320148883664407659972083535584511095207271640873382970004855168169141350771449564938217364609893394473564919539474776419638271197 | 7615732960053326810041252672710557349600208253994483884639247670018349168520050573355974396516688459875134289758088729242690030557192557129002940334837519 | [
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[
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[
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[
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[
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[
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4.91993313,
7.22538432
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[
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... | [
true,
true,
true
] | H3Al3AuCuFe2In4LiMg2MoOPb3Pd2RhRuSScSi3V | Al3AuCuFe2H3In4LiMg2MoOPb3Pd2RhRuSScSi3V | A4B3C3D3E3F2G2H2IJKLMNOPQR | [
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"H",
"In",
"Li",
"Mg",
"Mo",
"O",
"Pb",
"Pd",
"Rh",
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0.0625,
0.09375,
0.125,
0.03125,
0.0625,
0.03125,
0.03125,
0.09375,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
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1,
3,
45,
16,
46,
46,
29,
13,
13,
13,
79,
12,
12,
44,
21,
14,
14,
14,
82,
82,
82,
8,
42,
26,
26,
23
] | 32 | 18 | 3 | [
1,
1,
1
] | [
"hme21_val_733"
] | 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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[
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[
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0.3509... | [] | null | null | null | null | null | null | 5.310732 | 1.570737 | null | CO_3833138663830503897953965 | 3833138663830503897953965361144076310738484738147118980986566601522421718995874690447788514254343324178365471163539864153006385724551808508026907278111011 | 1000345913521386142845135487519808818179356787158242459024433221469026953396240238657097681847578127135579185903559185614339809583741661661661866437667175 | [
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[
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[
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[
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[
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... | [
true,
true,
true
] | Mg16Zn16 | MgZn | AB | [
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0.5,
0.5
] | [
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_669"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1059794472921420372163652 | 10597944729214203721636527677435792780297305029918794004600904422357587376144726659858082021497636849208796341060316364190569263594235996678044218402569581 | 2025-04-17T18:48:22 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -74.163818 | [
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3.75492398,
3.07372347
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[
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[
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[
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[
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-1.75154641
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[
-3.97783252,
-3.325... | [] | null | null | null | null | null | null | 11.313873 | 2.763737 | null | CO_6831246629461289070300196 | 6831246629461289070300196375670025692752266502847301936421505306173562492623621580714220508846300113885691883245032858152218676961758269418761872588059878 | 2821160333024841352331435818258636935664526301396556528388024386846249527276981634507411942490842475523646005543365801735072368337978325025530776229328689 | [
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[
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[
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[
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[
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[
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3.2137285,
8.34253772
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[
3.13150235,
5.63751918,
... | [
true,
true,
true
] | Cu16Sn16 | CuSn | AB | [
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0.5,
0.5
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
50,
50,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 2 | 3 | [
1,
1,
1
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[
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2.42165035,
0.30300362
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[
3.41558175,
4.37654061,
... | [
true,
true,
true
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0.5
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19,
19,
19,
19,
19,
19,
19,
19
] | 32 | 2 | 3 | [
1,
1,
1
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PO_1060950502792214758147317 | 1060950502792214758147317402434792816418010422967169495253247947561647902763125114986167090269258006210472933144440191173073653493102117361772689968336090 | 2025-04-16T16:09:52 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -100.65565 | [
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1.04969331
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[
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[
3.66757827,
-2.305... | [] | null | null | null | null | null | null | 10.84182 | 3.202366 | null | CO_5621356282179520392093989 | 5621356282179520392093989211137100642685357574821985499783095870169673580487001388312050934026389272830159614014357519977347102097735050813564470093561741 | 531889616282457266877080867321873084499453548990417458325024193092669144079310670638682482637951225702085479450752089638488021963678464632576314944045288 | [
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[
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[
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true,
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true
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0.09375,
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0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
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28,
78,
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26,
13,
13,
8
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PO_1060928882683202598970815 | 10609288826832025989708154389668115085439310014423642119560384994763443451396502867737940574716467639481028929531887188822475598396674040986341241837916373 | 2025-04-17T17:45:49 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -61.839301 | [
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[
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[
0.09263678,
0.06669331... | [] | null | null | null | null | null | null | 6.273683 | 2.150135 | null | CO_8223446996603606504887026 | 822344699660360650488702635494441131956081872134803593542567228439260419539164207870122921012099252692627930307360469025741681522525131084377909098997246 | 10884818577161343412120642600556103719153166911465606995707571608783007834661729106809206770092013191856109926903129449369620025731466927033258584153692381 | [
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[
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... | [
true,
true,
true
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0.5,
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27,
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11,
11,
11,
11
] | 32 | 2 | 3 | [
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1
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PO_1019994398049167256097244 | 10199943980491672560972447597658141997626512679458474457392072888328843293421621212417853251269818970102155686660085551022660672975300453948412931160481009 | 2025-04-16T20:28:56 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -184.521859 | [
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[
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[
1.36095262,
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[
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[
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true
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21,
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21,
21,
21
] | 32 | 1 | 3 | [
1,
1,
1
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PO_4673457924038835617507240 | 467345792403883561750724031014840518840749669631940105766306447108232442702648096554871450255523874253629363197549675515980007904610939041668304317282830 | 2025-04-16T18:31:03 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -141.21173 | [
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[
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[
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0.4... | [] | null | null | null | null | null | null | 4.1223 | 1.760786 | null | CO_1179650869390855302438552 | 11796508693908553024385524235548379664653004719711809932826983351617087358839371840367215254397328406515162242880391034657075130376568578882918306528683297 | 3991474161332887230653305490950368577066695373067049905506286277600788909707101501092399809587139407755917983351195987614900926266319144475779184755312803 | [
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[
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[
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... | [
true,
true,
true
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0.125,
0.875
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14,
14,
14,
82,
82,
82,
82
] | 32 | 2 | 3 | [
1,
1,
1
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PO_4675925705751097706180417 | 4675925705751097706180417856477421224747471233620258771445538851947658433536618349726318843536606277275564778275618336280475043484380122665207227016761034 | 2025-04-16T16:50:51 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.029088 | [
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[
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[
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[
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1.057... | [] | null | null | null | null | null | null | 5.979626 | 2.346337 | null | CO_2463989159433984481961618 | 2463989159433984481961618677289855876208616924570460893077304887405114221400373266366372386412040003892052264010494913545438852848333499749678518823930079 | 10740783470063739568131203560771576117504976856992578363926975169921530754847877825399378263583496493309807009830849377191666899844880101129070296951236376 | [
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[
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[
0.65134714,
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... | [
true,
true,
true
] | Ca8Na8Ru16 | CaNaRu2 | A2BC | [
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11,
11,
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11,
11,
11,
11
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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PO_4682569629173018660173391 | 4682569629173018660173391915479258413528827671280277608238665254831126651341017150518744801070882684155219100973614068630153954368889220398953361060500830 | 2025-04-16T20:26:39 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -187.050691 | [
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[
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[
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[
2.10735288,
2.169378... | [] | null | null | null | null | null | null | 4.490364 | 1.993655 | null | CO_6222038727594895193259318 | 6222038727594895193259318594581537391434928363890339664065251266039758809832186612647798826348972852340981284209735108347193192274739852921421713904496733 | 10304171755321765669815209725856756017288159884666467308210973420309765827986863930318321159385781045785322904727987509613394521006726245573304206857942401 | [
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[
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[
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2.12851549
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[
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3.43418856,
... | [
true,
true,
true
] | Mn16Sc16 | MnSc | AB | [
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0.5,
0.5
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21,
21,
21,
21,
21,
21,
21,
21
] | 32 | 2 | 3 | [
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1,
1
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PO_1063821403287531045685714 | 10638214032875310456857141628704976354161265923892231918246173087066105574927316121541385688682493558145835028829936605883325365390253849366240694980818181 | 2025-04-16T16:32:07 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -130.885625 | [
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[
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[
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4.43156119
],
[
0.92266231,
-1.40639566... | [] | null | null | null | null | null | null | 7.496969 | 2.715835 | null | CO_1137119611045734799232839 | 11371196110457347992328397614268408288877605710931771827749018951302509695468437336340466013263844189999029126529242404914094790524702838375910950767071231 | 2288929460472854896601551729517889241606275721007718883997143874318305651581212224372479795659250249720000820462629299157688385348064956171009942580532483 | [
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] | [
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[
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[
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[
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2.79810837
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[
7.71600324,
4.09174814,
... | [
true,
true,
true
] | Au4Ca4Na4Rh8S4Ti4Zn4 | AuCaNaRh2STiZn | A2BCDEFG | [
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0.125,
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16,
16,
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16
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1,
1,
1
] | [
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PO_4695236894275663847651582 | 4695236894275663847651582689720546363920376797659259872168898994117490659988463569186571141427935626367159074481110585197430843690216232016771112903591662 | 2025-04-16T21:51:00 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -106.072982 | [
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[
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[
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true,
true
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49,
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49,
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49
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1,
1
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PO_4697166735952231846812428 | 4697166735952231846812428425704841057216117854854133859480799566696581116494240533202367591872222509894814392650196546348651547508067406750378257988297945 | 2025-04-16T15:44:05 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -23.894105 | [
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[
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[
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true,
true
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8,
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82,
16,
1
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1,
1,
1
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PO_4694125199887676150100748 | 4694125199887676150100748954861051865541842945261207481231420706679523651282850279302696779594844075185819461166387187483423280700120475205473186428739854 | 2025-04-16T18:21:17 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -121.66423 | [
[
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[
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[
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[
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3.52167565,
... | [] | null | null | null | null | null | null | 7.677097 | 3.477113 | null | CO_1285067144543456975238421 | 1285067144543456975238421554057274821891719145441176168424788158987787725754060874712242972260539979398897791644566831756990286529710666090655936940354409 | 12272327176882232293721904438656926458298297011675119860251975674069671957552200005219291132827040470362776339314901925029982518405124615341645574293022413 | [
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[
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[
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true,
true,
true
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0.0625,
0.0625,
0.03125,
0.09375,
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11,
12,
24,
44,
44,
44,
28,
28,
9,
9,
20,
78,
14,
50
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1,
1,
1
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[
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[
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[
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[
2.24107195,
0.24720... | [] | null | null | null | null | null | null | 7.772516 | 2.5605 | null | CO_3680790744745505543781915 | 368079074474550554378191595882119408622588666405872137068914158253856685133849883448139687171657677385209670417804120556652540574318474201280693233110969 | 916805463323611172555114945336195250806517470600861717307850398232391751723472287563849708429962411194186419735936554574630440462352205260591560732516037 | [
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[
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[
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6.47775242
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[
5.03578979,
1.30500383,
... | [
true,
true,
true
] | Cl8In8Na8Pt8 | ClInNaPt | ABCD | [
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"Pt"
] | [
0.25,
0.25,
0.25,
0.25
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78,
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49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17
] | 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_1022105377468569788484854 | 10221053774685697884848549159368031234382237648096026091598551841494669710444779817169697211065897638437239499861966733589935936150005531350318310930728294 | 2025-04-16T18:08:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -149.518024 | [
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[
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[
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[
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-0.42... | [] | null | null | null | null | null | null | 5.340973 | 2.14562 | null | CO_1134878506028045111539617 | 11348785060280451115396178928405709910439435810175318224463991728987348443239080868180496460259108778427831621694854018111458784357168100922683602181845760 | 11648566631557693985617359446291609277695387609102862716707453650854675307944527824970028968470777334903215545476677719147831326292357855787263102606162716 | [
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[
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[
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[
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... | [
true,
true,
true
] | Mn8Ni8P8Rh8 | MnNiPRh | ABCD | [
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"P",
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0.25,
0.25,
0.25,
0.25
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28,
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15,
15,
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 4 | 3 | [
1,
1,
1
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PO_1021757342709328266091675 | 10217573427093282660916759521718849020191191124122020380570520266026951213950531896590276362978073395196596707332851751496860697801721147709880925582957746 | 2025-04-16T18:32:29 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -112.26915 | [
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[
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[
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[
0.61081663,
-0.11892... | [] | null | null | null | null | null | null | 9.298533 | 2.56712 | null | CO_9866206837102401469316464 | 9866206837102401469316464719409887355341627612795359607923405016733345731447008080201136737598185651805212448970973932170793307152727655601806914530584591 | 11861487260941376341277344949852114701626639324267304136252580438070005718246818295329713009901110272217785503898196414504973408945568530785445578471606051 | [
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[
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[
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[
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[
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[
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... | [
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true,
true
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0.5
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56,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_1021709636420791201800217 | 10217096364207912018002176923982575681410713101318815822607581693359716704035969689939243142626755557354770688162756920492324604907001994644619822425487622 | 2025-04-16T20:56:28 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.682503 | [
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[
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[
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[
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[
1.89752062,
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2.64553255
],
[
1.12157995,
-0.900010... | [] | null | null | null | null | null | null | 7.183092 | 3.068357 | null | CO_7504106712134578067773534 | 7504106712134578067773534786580474367588450026503016049936765487891167291755122382295092822876780839956295340418451987903842587724388042757496496476549519 | 4805838412705407962235294750802407667491048558016158024515081141520484267726010821100230975280157914562506547580755028681119585262291311897277700880451280 | [
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[
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[
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[
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[
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[
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[
4.26508623,
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... | [
true,
true,
true
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[
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[
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true,
true
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"S",
"Sc",
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0.25,
0.25,
0.25,
0.25
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45,
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50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 4 | 3 | [
1,
1,
1
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[
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[
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5.76681468
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[
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... | [
true,
true,
true
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0.5
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22,
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9,
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9,
9,
9,
9,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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PO_1065242711888220780622954 | 10652427118882207806229547770393241682128604038338076964113141524345731466109337409568121785561892034015543724837656097146441420348653760082465493974057505 | 2025-04-16T20:33:59 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -123.546008 | [
[
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[
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[
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[
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1.4917876... | [] | null | null | null | null | null | null | 13.533464 | 5.680771 | null | CO_7019614198537094173521018 | 7019614198537094173521018551508954492440404559071552237334552478227590825167727036503158194695595867096072367497030954588484345282595236263640291727033341 | 5370551834916731793976515922302435236486193103283245126865045920259872511136883005006157651620983417287041895709591543115931119684604525685475056114959463 | [
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[
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6.89342465
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[
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1.83222811
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[
1.29862295,
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true,
true,
true
] | Al2Au4Ca2Cl2Co2Mo2N2O2P2Pt4Ru4S2Sc2 | AlAu2CaClCoMoNOPPt2Ru2SSc | A2B2C2DEFGHIJKLM | [
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"Ca",
"Cl",
"Co",
"Mo",
"N",
"O",
"P",
"Pt",
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0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
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27,
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42,
78,
78,
78,
78,
7,
7,
21,
21,
44,
44,
44,
44,
16,
16
] | 32 | 13 | 3 | [
1,
1,
1
] | [
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[
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[
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[
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[
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[
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true,
true,
true
] | BaLiMnMoPbPdScV | BaLiMnMoPbPdScV | ABCDEFGH | [
"Ba",
"Li",
"Mn",
"Mo",
"Pb",
"Pd",
"Sc",
"V"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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23,
56,
42,
46,
25,
21,
82,
3
] | 8 | 8 | 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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-1.72473144
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[
0.38502359,
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[
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[
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[
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[
0.16188055,
-0.70... | [] | null | null | null | null | null | null | 7.231597 | 2.636604 | null | CO_1195617276165931623709234 | 11956172761659316237092343219004605671712964860761337829094185793621840849962556725426411662031382970000916460902625864967511449657762638885319564401224287 | 6691471910005401840502778501276213973001247159874264375545016255330406048985919325340631922276685843497051869421300578487767935070532659860697794409972402 | [
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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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5.33013906
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[
2.23771108,
0.40077805,
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true,
true,
true
] | C4AuBa3CaClCoCrCu2Li2Mo2Na2PPb3PdRh2S2SnTiZn | AuBa3C4CaClCoCrCu2Li2Mo2Na2PPb3PdRh2S2SnTiZn | A4B3C3D2E2F2G2H2I2JKLMNOPQRS | [
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"Cu",
"Li",
"Mo",
"Na",
"P",
"Pb",
"Pd",
"Rh",
"S",
"Sn",
"Ti",
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0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.0625,
0.0625,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
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79,
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27,
3,
3,
45,
45,
17,
24,
6,
6,
6,
6,
42,
42,
30,
20,
22,
50,
46
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_1235"
] | 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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[
0.72934726,
-0.586... | [] | null | null | null | null | null | null | 5.414669 | 1.903269 | null | CO_9104113119591922920388869 | 9104113119591922920388869221850214575453842219658897873832099471252723567156344919172648038522282139434624604724238930142866685096197719204670431524220560 | 10961003853930676821095312787323066284609443085668245335298004765830401890428405437240049661495476669633043548833867887152464850402037949616994820470916107 | [
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[
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4.... | [
true,
true,
true
] | CHFeMnNaRhRuSi | CFeHMnNaRhRuSi | ABCDEFGH | [
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"Fe",
"H",
"Mn",
"Na",
"Rh",
"Ru",
"Si"
] | [
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
26,
11,
14,
1,
45,
25,
6,
44
] | 8 | 8 | 3 | [
1,
1,
1
] | [
"hme21_val_874"
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[
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[
1.15630126,
0.17423303,... | [] | null | null | null | null | null | null | 4.750279 | 2.259761 | null | CO_1346970389110481591167789 | 1346970389110481591167789924709831113198688299426633210292643680908136459824116009885460577534879830927926497373032011611806008772634652965742845906678521 | 4777740128634594913889595278669552416698571571278991404984062794187943560237432386578344267744116221561282853612935177412776419511927101598784745979135215 | [
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[
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... | [
true,
true,
true
] | H4Al2Ba2Fe2Pd2Pt2Si2 | AlBaFeH2PdPtSi | A2BCDEFG | [
"Al",
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"Fe",
"H",
"Pd",
"Pt",
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] | [
0.125,
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14,
14,
26,
26,
78,
78,
46,
46,
56,
56,
13,
13
] | 16 | 7 | 3 | [
1,
1,
1
] | [
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[
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[
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0.328269... | [] | null | null | null | null | null | null | 3.436162 | 1.822518 | null | CO_8811069370100383404618756 | 8811069370100383404618756304858077925520671421939729748210037620917000402785381822261666901177676695496960385883364307461320153622587614433046139026551281 | 4128856608833393248601929556826367081462491613483549978912490985536328383812054582523152758073880601009759608486356325536951571212654880222782036332186421 | [
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[
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... | [
true,
true,
true
] | AgAlAuCrNiPSV | AgAlAuCrNiPSV | ABCDEFGH | [
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"Cr",
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"V"
] | [
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79
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[
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16
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1
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[
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26,
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47,
47
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1,
1
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[
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true,
true
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24,
24,
24,
24,
24,
24,
24
] | 32 | 2 | 3 | [
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1
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[
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[
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true,
true
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22,
78
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1
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[
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[
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2... | [
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true,
true
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14
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1,
1
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[
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[
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true
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true,
true
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[
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true
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[
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true,
true
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[
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[
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true,
true
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9
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[
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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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true
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23
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-0.143... | [] | null | null | null | null | null | null | 4.706539 | 1.927785 | null | CO_3801663007970546945233861 | 3801663007970546945233861635458237223595530861188467823266798507632807177948160642841041428149781347196828893320733785523851841100204388074118097802081457 | 7206910471489427011151271426256227925836414448676555845814274937247567470689716506425442778138378701679842302608777937510470321407674098152383105969052071 | [
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[
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... | [
true,
true,
true
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1
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22,
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22,
22,
22,
22
] | 32 | 1 | 3 | [
1,
1,
1
] | [
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PO_4511411253421288522339201 | 4511411253421288522339201288072559770462814840027978895410258196653095427604668617835613348475612906523569483227216038183360276712054690592432398636243822 | 2025-04-16T20:04:36 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -147.344009 | [
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[
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-2.0207... | [] | null | null | null | null | null | null | 7.239446 | 3.008746 | null | CO_8553012505250941149924240 | 8553012505250941149924240291227022763564283839431876992618266228953700683666908118122475720551652279625520716660936933684362775282203630771966112787865078 | 3927623046218035482823331283627658741584110048412606806684728872236634187546675031664789262072892081295598551755498342284608161289217212496829016675738787 | [
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[
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0... | [
true,
true,
true
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0.3333333333333333,
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8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
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[
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1.2541... | [] | null | null | null | null | null | null | 4.46993 | 1.838436 | null | CO_3311942987144568691047617 | 3311942987144568691047617205544597081466175375094836869092131467160484510790977395357354945035559334372538871294933536770801495927997992289434968596794877 | 10687840330674373661380268024549017256479295907944791416029771177910776882931062933035035942896298641182808037562646044984109486640867124127668066286510387 | [
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[
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3.76887034
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[
3.11861634,
6.19703568,
2.42... | [
true,
true,
true
] | Pd16Ti16 | PdTi | AB | [
"Pd",
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0.5,
0.5
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22,
22,
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22,
22,
22
] | 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_1069478087634108747201307 | 10694780876341087472013078290520865133518626025565733733590422347034472279158062347971902746046903977973949457907682820149197020115140092255703294733970801 | 2025-04-16T18:33:20 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -97.735828 | [
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[
3.86120114,
4.05395732,
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[
0.17453417,
1.41031... | [] | null | null | null | null | null | null | 5.955096 | 2.066516 | null | CO_1050501374690319046491199 | 10505013746903190464911990809349211772571101750226406108268820514946706857096081688369075915223414704014300385498444834155131598501994824788570675121353622 | 1748314630428154476983000507964035362790799619202791079591608810317143266826375366315404070181256237935282546178972931334968617250160795016263669159671569 | [
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[
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[
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[
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2.98487253
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[
3.15837826,
7.32519022,
3.24... | [
true,
true,
true
] | Fe8Pb16Sn8 | FePb2Sn | A2BC | [
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"Pb",
"Sn"
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0.25,
0.5,
0.25
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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PO_4520490149963238984332446 | 4520490149963238984332446352050907532691892308636459205654817212485505802119939004641116992933596236609954960134575437330169966799282727173674245435569338 | 2025-04-16T21:37:22 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -151.278757 | [
[
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[
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[
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[
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1.6454... | [] | null | null | null | null | null | null | 9.427567 | 3.334797 | null | CO_1494919418336388005995107 | 1494919418336388005995107367324187387278014168685212973618370511746214748793461319890835036192041568311654445259157077223083124641433275163900220684353409 | 6491445512599697508109133358630498147508214719136889167496912104054722425521523656797452839539483437578221806148005043957233054980707914240236527781046661 | [
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[
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[
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[
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6.55483664
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[
3.58584917,
5.62417495,
3... | [
true,
true,
true
] | Ba16O16 | BaO | AB | [
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0.5,
0.5
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56,
56,
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56,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_val_2010"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4516181347839820731174583 | 4516181347839820731174583179864592914352842297017787932424709769738367142893806912549597219711254262149334138261109782329212989081308216967648815211091386 | 2025-04-16T16:08:27 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -185.192644 | [
[
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[
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[
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[
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-0.7555... | [] | null | null | null | null | null | null | 6.300829 | 3.046187 | null | CO_2678676936346205796274691 | 2678676936346205796274691317366910440769340551064021398518454992935960316355623830202424174291791334950537447227314418369565378387958185420982231920378154 | 8613201515386076370733651248561749412778071255809237125881532871588079494901222614301638657353861393929826025380835072358041982282967392682153721238141116 | [
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[
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[
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[
2.19728529,
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0.61201034
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[
5.08327107,
3.11399167,
... | [
true,
true,
true
] | Ba8Ir16Rh8 | BaIr2Rh | A2BC | [
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0.25,
0.5,
0.25
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56,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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PO_4516983844793875168643432 | 4516983844793875168643432249206398943315952356676905252434186004326963099750427071987050423161469453120722857857513793513671913520750276628730820845132378 | 2025-04-16T16:31:56 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -104.325861 | [
[
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[
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[
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1.17050928
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[
-0.02575624,
2.49397... | [] | null | null | null | null | null | null | 5.460076 | 3.099234 | null | CO_2507124436248834396222694 | 2507124436248834396222694504472210142212701432235295521943719763239564726449592733299775446148635485946678096987414821875342560158817976492434796990534072 | 8273300469614841206422097933901131150919808335605267859789372764824341544164671670641320177419018164992607447454270227319730712622237403909310117685557663 | [
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[
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[
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[
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5.74939438,
2.62383493
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[
6.76004674,
2.98414081,
... | [
true,
true,
true
] | C2Ba2Cl2Co2Cu2F2In4K2Mg2Pb2Si6Ti2V2 | BaCClCoCuFIn2KMgPbSi3TiV | A3B2CDEFGHIJKLM | [
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"C",
"Cl",
"Co",
"Cu",
"F",
"In",
"K",
"Mg",
"Pb",
"Si",
"Ti",
"V"
] | [
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0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.1875,
0.0625,
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82,
82,
23,
23,
12,
12,
56,
56,
22,
22,
27,
27,
19,
19,
29,
29
] | 32 | 13 | 3 | [
1,
1,
1
] | [
"hme21_val_668"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4521681111638683409841812 | 4521681111638683409841812068681446176655499245127844167942118265975015264772968764903366045088939212341689267514816915277904051280768691721563820972985345 | 2025-04-16T17:58:24 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.918406 | [
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[
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[
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0.44420741
],
[
1.55168404,
0.21956655... | [] | null | null | null | null | null | null | 10.015421 | 3.161273 | null | CO_4244377449814530973159154 | 42443774498145309731591543633668085605075897982716603382780018772631511820704095766591606016184530170968819672906708820069662312888157007155348964578892 | 9736767564307880305427081795391315046617620788416242186800199641091065212618418630730432350130172025051595354911884450284581484025332464207966574054332749 | [
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[
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[
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[
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3,
3,
49,
49,
49,
49,
49,
49,
49,
49,
13,
13,
13,
13,
13,
13,
13,
13
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_val_1895"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5010853891712428734554622 | 5010853891712428734554622663595903663975393664359269579121474854997012060469550275719765756336825959462467570302391738465523233101792992074540695531938208 | 2025-04-16T17:52:48 | DS_vf8hkwxhibio_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.471724 | [
[
-0.20395631,
-0.01167177,
2.88716522
],
[
0.41218111,
0.7150466,
-0.03089442
],
[
1.01796358,
-1.57599159,
-0.33196704
],
[
-0.62655406,
-1.5279818,
2.33786268
],
[
0.67553954,
-1.44239757,
-1.81963078
],
[
0.2025517,
-1.38080... | [] | null | null | null | null | null | null | 6.752869 | 2.731858 | null | CO_1264699765130153582729340 | 12646997651301535827293409263707824329101458613497289993544720522475920679161849055306132049380266404389203762545229728202875784027073701907110612957546730 | 11862766440631162261817843583680000451997726500201009246341737567303286885682886735105836905850202575600281851637208473351108918152863409766992540894965713 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
6.81074416,
4.04161261,
1.72344744
],
[
4.57633458,
3.71723475,
5.82797794
],
[
1.44708036,
8.64524118,
8.36957704
],
[
2.64290066,
3.79132169,
2.0657597
],
[
3.35554947,
2.07578395,
6.65503661
],
[
2.51341006,
6.98444278,
... | [
true,
true,
true
] | HBaCa2Cl2CuFIn2Ir2KLi6N4OPPdRhScTiVZn2 | BaCa2Cl2CuFHIn2Ir2KLi6N4OPPdRhScTiVZn2 | A6B4C2D2E2F2G2HIJKLMNOPQRS | [
"Ba",
"Ca",
"Cl",
"Cu",
"F",
"H",
"In",
"Ir",
"K",
"Li",
"N",
"O",
"P",
"Pd",
"Rh",
"Sc",
"Ti",
"V",
"Zn"
] | [
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.1875,
0.125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625
] | [
46,
3,
3,
3,
3,
3,
3,
30,
30,
7,
7,
7,
7,
29,
20,
20,
56,
23,
45,
49,
49,
77,
77,
1,
19,
17,
17,
9,
22,
8,
21,
15
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_val_2206"
] | 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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