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property_id
string | property_hash
string | last_modified
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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 |
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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DS_kk4a8u1eo42m_0
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CASTEP 6.01
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W12
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W
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A
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1
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[
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[
"gamma_surface",
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data/MD/0477/MD_5430263460016216252770477.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"}
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PO_4920167153889905295084534
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| 2025-04-16T16:50:03
|
DS_kk4a8u1eo42m_0
| 1
|
CASTEP 6.01
|
DFT-PBE
| -125.35671
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[] | null | null | null | null | null | null | 11.988657
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W12
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W
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A
|
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[
1,
1,
1
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[
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data/MD/0477/MD_5430263460016216252770477.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "543026346001621625277047714975025123929583440143604590080845456690350035453037838937603376764087075037208775045702412521274154325509934107362768292405983", "id": "MD_5430263460016216252770477"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34
Cite this dataset
Szlachta, W. J., Bartók, A. P., and Csányi, G. W-14. ColabFit, 2023. https://doi.org/10.60732/8d093f34This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_kk4a8u1eo42m_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
W-14
Description
158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the range of 1-135 atoms, including bcc primitive cell, 128-atom bcc cell, vacancies, low index surfaces, gamma-surfaces, and dislocation cores.
Dataset authors
Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi
Publication
https://doi.org/10.1103/PhysRevB.90.104108
Original data link
https://qmml.org/datasets.html
License
CC0-1.0
Number of unique molecular configurations
9471
Number of atoms
158304
Elements included
W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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