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_1141366531728433634687960
|
11413665317284336346879601298858372926841914300732591354204418326130538397374229982713155348904970201731345265936491351646375825324873924543322496820772172
| 2025-04-16T21:44:51
|
DS_e22u3j5sbilx_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -2,037.796869
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1072464742534360049154360
|
10724647425343600491543603440198835714046267828842489763077938601156727635732616689595395184369652621271704375006990574722435356386439778419771386718680991
|
7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0,
0,
0
]
] |
[
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_7440052598216284532832824
|
7440052598216284532832824099018168586816532635308347436098330133587816004512574942895258701153947279225973055827160054996615451654207645433931688385921866
| 2025-04-16T17:48:35
|
DS_e22u3j5sbilx_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -1,026.8539
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4222767731330959127956915
|
422276773133095912795691520019243819973655462859492300816103067917560324401352438256548211829562514826470949510737123193579743096494162595215084035255608
|
2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842
|
[
[
0,
0,
0
],
[
0,
0,
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_2624002887281405457469828
|
2624002887281405457469828467428683418865512128929856630070332266983697788680731955478776274975297547734542868866578657520782499169631397485681725526597896
| 2025-04-17T18:16:17
|
DS_e22u3j5sbilx_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -13.568422
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3816419547153311595663069
|
3816419547153311595663069853565755046652055882790120049542916629827495275623505821705101541515016425396392873803923683706924674723191391911052058559983730
|
5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
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"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.