property_id
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int32 | software
string | method
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float64 | atomic_forces
list | cauchy_stress
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bool | electronic_band_gap
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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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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| 2025-04-16T17:41:26
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DS_yg0yzoiwoux8_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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Si60
|
Si
|
A
|
[
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14,
14,
14,
14,
14
] | 60
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| 0
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4686147434428985544882598
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| 2025-04-16T18:12:40
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -69.78256
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CO_1150855454507125092549795
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[
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[
true,
true,
true
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Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4686368002949302687481759
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| 2025-04-16T17:11:55
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -946.7
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:14:17
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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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DFT-PBE
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
| 1
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VASP
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DFT-PBE
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DS_yg0yzoiwoux8_0
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CASTEP
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DS_yg0yzoiwoux8_0
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DS_yg0yzoiwoux8_0
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VASP
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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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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
| 1
|
VASP
|
DFT-PBE
| -942.755
|
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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true,
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true
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Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
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[
0.5,
0.5
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_68"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4753004224321304063942320
|
4753004224321304063942320071865824821253983562528919187715941785428145332069165951324062976277279775267800810436374624455446042082631104020355770288523277
| 2025-04-16T16:26:20
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -66.5104
|
[
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[
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[
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[
0.00841242,
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| null | null | null | null | null | 0.645807
| 0.373723
| null |
CO_2561392618413340747010709
|
2561392618413340747010709406477666257225055681289783361752457419479563234164446591248339307459885252637672071526618437806529895877302670346530132699100138
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[
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] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
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_503"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4738993211663941003241842
|
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| 2025-04-16T21:37:22
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -8.04812
|
[
[
0.494563,
0.0101567,
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[
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0.332974
]
] |
[
[
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[
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-0.154173,
-0.0793961
],
[
-0.0767526,
-0.0793961,
-0.0950999
]
] | true
| null | null | null | null | null | 0.596292
| 0.596292
| null |
CO_1042798995938022264311798
|
10427989959380222643117983316313322040016221834473344216697350814745415098558017736552464342409645387381153683504740306136678674238018267112197467387875126
|
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|
[
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],
[
-0.105916,
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3.0336
]
] |
[
[
0.0496709,
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0.0647698
],
[
1.69606,
1.52034,
1.52034
]
] |
[
true,
true,
true
] |
Si2
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_263"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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