property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4903032043313860205457237 | 4903032043313860205457237693663435573610933255434871594461047183220989572054859461843630273509685583081816517387317735579955119897995512110699016952131426 | 2025-04-16T18:36:30 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -390.894936 | [
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[
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1.0908227,
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[
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[
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... | [
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[
3.0629950634644164e-18,
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] | null | null | null | null | null | null | 7.730354 | 3.345664 | null | CO_1967591325232251095649707 | 1967591325232251095649707750417311610671349000191451650083087933937218854425584322320476281803529915266204486793409310380695202127142003693727728362178004 | 3977099576122035488073323832890165581616664694649771806224862621398775519664266231815842567125380625608494246179645734521012455462270300176039857928609420 | [
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[
4.0523661276804885,
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],
[
... | [
true,
true,
true
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] | 50 | 1 | 3 | [
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"BR_validation__1404",
"BB_training__4708",
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"CA-9_training__23898"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4907967854737348395077557 | 4907967854737348395077557670910757999450917609395739357422525361631654223796976275211999419308789178414007279352582086048955343031437047835134677861255917 | 2025-04-16T17:26:48 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -629.645624 | [
[
1.57442836,
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[
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[
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],
[
2.91956503,
-1.08546503... | [
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[
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[
1.763216171810453e-24,
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]
] | null | null | null | null | null | null | 6.888568 | 2.912919 | null | CO_1163687380728178550485102 | 11636873807281785504851024952154081448185211583465176159014819522510565313090136029790089900607971764703654874839046602286556046641422459489938733926301515 | 8500766318226003391335887074107200822275385061915311956928834075865052293336385068382427286445649050998778025040322012517538136117895267594262808822137988 | [
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[
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] | [
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[
3.60462656609899,
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3.839988922577211
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... | [
true,
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6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__2610",
"BB_training__17691",
"CA-9_validation__7674"
] | 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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