property_id
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string | multiplicity
int32 | software
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float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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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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DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
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DFT-PBE
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Si60
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Si
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A
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PO_4486570231106236977523417
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DS_yg0yzoiwoux8_0
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CASTEP
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DFT-PW91
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Si
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A
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T17:45:08
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DS_yg0yzoiwoux8_0
| 1
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CASTEP
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DFT-PW91
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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Si60
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Si
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A
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DS_yg0yzoiwoux8_0
| 1
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CASTEP
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DFT-PW91
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CO_1318072596961553674002925
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PO_4524992049803762000923515
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DS_yg0yzoiwoux8_0
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VASP
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DFT-PBE
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| 2025-04-16T16:56:16
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DS_yg0yzoiwoux8_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -266.3844
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
| 1
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CASTEP
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DFT-PW91
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DS_yg0yzoiwoux8_0
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VASP
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4549743849699992029295092
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| 2025-04-16T16:09:32
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DS_yg0yzoiwoux8_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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VASP
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DS_yg0yzoiwoux8_0
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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VASP
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DFT-PBE
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CO_9637285596636351849728356
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[
true,
true,
true
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Si60
|
Si
|
A
|
[
"Si"
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[
1
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14,
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14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_217"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1056851312770707669884538
|
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| 2025-04-16T21:09:01
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -72.38192
|
[
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[
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| null | null | null | null | null | 0.700072
| 0.426123
| null |
CO_6503452047169901131442436
|
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] |
[
true,
true,
true
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Si16
|
Si
|
A
|
[
"Si"
] |
[
1
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[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_968"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
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