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_4636522803576413551226671 | 463652280357641355122667106383723064263596565851377612908205205679213348580245668760265025359416234258027605518613196581413980310035573891153784293109920 | 2025-04-16T21:21:56 | DS_gaq0fec8i6ik_0 | 1 | ORCA | DFT-ωB97X | -2,041.9816 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1072464742534360049154360 | 10724647425343600491543603440198835714046267828842489763077938601156727635732616689595395184369652621271704375006990574722435356386439778419771386718680991 | 7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650 | [
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[
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] | [
false,
false,
false
] | O | O | A | [
"O"
] | [
1
] | [
8
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"iso_atoms_3",
"isolated_2"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1143004233327217287120831 | 11430042333272172871208314629428017163719695399607143074375988052695633781620033900671677322568043554379220092381348824762744267598775016645545993241941379 | 2025-04-16T15:43:19 | DS_gaq0fec8i6ik_0 | 1 | ORCA | DFT-ωB97X | -1,029.489 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4222767731330959127956915 | 422276773133095912795691520019243819973655462859492300816103067917560324401352438256548211829562514826470949510737123193579743096494162595215084035255608 | 2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842 | [
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[
0,
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0
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] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | C | C | A | [
"C"
] | [
1
] | [
6
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"iso_atoms_0",
"isolated_1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2981836178143954684066038 | 2981836178143954684066038559315527640273284084830087382597497247127014393737163686772538971682739219740851249088426000263566474513699459786447545859179680 | 2025-04-16T21:29:37 | DS_gaq0fec8i6ik_0 | 1 | ORCA | DFT-ωB97X | -13.587223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3816419547153311595663069 | 3816419547153311595663069853565755046652055882790120049542916629827495275623505821705101541515016425396392873803923683706924674723191391911052058559983730 | 5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046 | [
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[
0,
0,
0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | H | H | A | [
"H"
] | [
1
] | [
1
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"iso_atoms_1",
"isolated_0",
"orbnet-denali_457680"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5591/MD_1421809675500575071475591.json | null | {"charge": 1, "xtb1-energy": 0.2350495, "hash": "1421809675500575071475591808659861603558245502297622535559107883485189520092270305834836178025691759151047438943017972129482788257957368320049025258274393", "id": "MD_1421809675500575071475591"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3000483643159479474887089 | 3000483643159479474887089835988644071600612282053575178338082329499733012011548050678980676814953311293418202129407189789671232614746303356284663833600515 | 2025-04-16T16:42:03 | DS_gaq0fec8i6ik_0 | 1 | ORCA | DFT-ωB97X | -1,484.981457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6127353652697531493277067 | 6127353652697531493277067419950720867599539051220651686481081137156930961166344000384059273050618677078190355925179619071121508994545413288984509383098827 | 12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564 | [
[
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[
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0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | N | N | A | [
"N"
] | [
1
] | [
7
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"iso_atoms_2"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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