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_4848110147986368385312716
|
4848110147986368385312716131245796793246388812300755524540394769241606398346698695451559130922142011911054776294025618255816069846272476340593134598576191
| 2025-04-17T18:37:27
|
DS_efcq7a0h6z5w_0
| 1
|
CASTEP
|
PBEsol
| -459,669.364621
|
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DS_efcq7a0h6z5w_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9440/MD_6912131359980503114559440.json
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{"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "6912131359980503114559440824891231363178290412219599235448613152616524499652098042309091007818190153911241511825303639870847720218991660602043910200489593", "id": "MD_6912131359980503114559440"}
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[
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[
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],
[
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],
[
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[
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[
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[
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[
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[
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[
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[
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],
[
3.44214171,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
6.34445499,
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[
6.36353793,
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[
9.78552927,
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],
[
10.11889037,
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],
[
6.67661359,
5.8448972,
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],
[
7.04722592,
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],
[
9.91116763,
5.85817667,
5.97086992
],
[
10.24771185,
8.89956963,
8.72919302
],
[
6.73043091,
6.08388897,
9.09799044
],
[
6.859376,
9.22812428,
6.10136599
]
] |
[
true,
true,
true
] |
Ge4Sb18Te32
|
Ge2Sb9Te16
|
A16B9C2
|
[
"Ge",
"Sb",
"Te"
] |
[
0.07407407407407407,
0.3333333333333333,
0.5925925925925926
] |
[
32,
32,
32,
32,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
52,
52,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52
] | 54
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_rs_anti",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs_anti",
"refitted_gst_gap_22_pbe_cryst_conv_rs_anti"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9038/MD_4604999042242871724859038.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_rs_anti", "hash": "4604999042242871724859038113716277413291503021571785180985253936054098015446882258779928163253801221391897268715144521272740271440221998226025000763811795", "id": "MD_4604999042242871724859038"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
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