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_1001869102889603134395457 | 10018691028896031343954578064835365452246730023121694594553017924716801762605438042981296264858392753859131289169549645216436700326896774601614889579552506 | 2025-04-16T21:12:08 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -84.23809 | [
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PO_1001879668458451328129443 | 10018796684584513281294432644428118272555948103900549881861482241024570035043897268797410872713997265249158236051785474534284540339586027553969077088158094 | 2025-04-16T19:49:42 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -57.95982 | [
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PO_1001865190697074131403669 | 10018651906970741314036695935637733582722779221889426950461580392416899727115152592502696837860941970660844985930087065173903894294021227917820006405087655 | 2025-04-16T20:03:00 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -72.242532 | [
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PO_1001792796192972578585567 | 10017927961929725785855678471799245402585477578933563710104957446834471860733228425894018232343346768302380657846643933212491652436781619247117538963422398 | 2025-04-16T16:08:33 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -34.929792 | [
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PO_1001743103388177089721458 | 10017431033881770897214584012482288438809418250519603683056670600625554814066836367743953090495414970201667280356331556736989765885810965952344875347039927 | 2025-04-16T20:26:39 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -59.045915 | [
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PO_1001750824838409598069846 | 10017508248384095980698465736943009134726785712105420602097217290660569843424208159984101197649296758860500571024152749052331537185526240672312178988047121 | 2025-04-16T17:54:22 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -25.333778 | [
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55,
55,
55,
55,
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51
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PO_1001789156097935002260149 | 10017891560979350022601496789094585121422710803172861204695201467343546084032510320118293207698536655671411375101727578447443661848274061471513778295566193 | 2025-04-16T15:42:40 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -39.113433 | [
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35
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PO_1001950052922045256251885 | 10019500529220452562518859149978042675543661256450998093395709211892307206146804248870394766539795828173902568402737549786633691229714198388078285122394923 | 2025-04-16T16:07:32 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -39.052636 | [
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30,
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34,
34
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PO_1000136563763420957576362 | 10001365637634209575763625880082195483024738158979854750990107500937564612642287664732655978795371402544656393988404358085805404637497347310270219859673852 | 2025-04-16T17:48:31 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -37.064161 | [
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PO_1002703536525035518119448 | 10027035365250355181194486302937680437575410061646223049446706270248240816075724177004848822669919484517567742678029600354840763450557922804339841974514980 | 2025-04-16T17:36:02 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -34.511627 | [
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PO_1003109261194415635587371 | 10031092611944156355873714046431231517460646383331134438089154395767148012647965304324195302521775894587628964187681490562297948714791789443809486432626077 | 2025-04-16T21:56:50 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -162.703795 | [
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[
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2.33... | [
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[
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true,
true,
true
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"OMat24__agm005847252_AB3C12_180_spg161_0_0_rattled-1000-subsampled_tkk7v3__file_ix_29383"
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PO_1003117330582438533858994 | 10031173305824385338589947346953672609574503101607444274024754703046173736648157332241459660165335070484577839500342539413811101443565567595578427930412475 | 2025-04-17T18:06:06 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -52.684519 | [
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[
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true,
true,
true
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58,
58,
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58,
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47,
47,
47,
80,
80,
80,
80
] | 16 | 3 | 3 | [
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1,
1
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"OMat24__agm001134423_ABC2_10_spg123_4_0_rattled-1000-subsampled_cizukt__file_ix_23392"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_4923168606429926179429838 | 4923168606429926179429838089925725626429699183872117702123516856043431208167709014930634889657879582543911061282117788305550460031908367150596231859355317 | 2025-04-16T21:57:13 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -75.134504 | [
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[
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2.3885914321813226,
1.2461073276996748,
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... | [
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true,
true
] | Dy8Pt2Rh4 | Dy4PtRh2 | A4B2C | [
"Dy",
"Pt",
"Rh"
] | [
0.5714285714285714,
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66,
66,
66,
66,
66,
66,
66,
78,
78,
45,
45,
45,
45
] | 14 | 3 | 3 | [
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1,
1
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"OMat24__agm005864334_AB2C4_118_spg166_3_0_rattled-1000-subsampled_ogis6z__file_ix_18452"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_4922858673602392710493579 | 4922858673602392710493579828805671450288359993494932596839167293996014210428621687036297504600874927077616370058158417158764162486673575636545241279894996 | 2025-04-16T17:52:48 | DS_c4s38mdirjf7_0 | 1 | VASP | PBE+U | -61.711345 | [
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[
2.52707073,
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[
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[
... | [
true,
true,
true
] | Au18In8Rb2 | Au9In4Rb | A9B4C | [
"Au",
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"Rb"
] | [
0.6428571428571429,
0.2857142857142857,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 28 | 3 | 3 | [
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1
] | [
"OMat24__agm006045370_AB4C9_40_spg140_1_0_rattled-1000-subsampled_v7ndix__file_ix_19760"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
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