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
|
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|
[
[
0,
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[
0,
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[
0,
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0
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[
[
0,
0,
0
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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
|
[
[
0,
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[
0,
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0
],
[
0,
0,
0
]
] |
[
[
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,
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0,
0,
0
]
] |
[
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
|
[
[
0,
0,
0
],
[
0,
0,
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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