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] | null | data/MD/8697/MD_7832766191902810065318697.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE W_sv 04Sep2015", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "7832766191902810065318697082637125931223707139853332197283942939427247837486221458343202278722654890513381638599630489548206553855374557759437438595409739", "id": "MD_7832766191902810065318697"} |
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Cite this dataset
Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51
Cite this dataset
Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. W PRB2019. ColabFit, 2023. https://doi.org/10.60732/6367ea51This 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_gh9s2sopu064_0
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Dataset Name
W PRB2019
Description
This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collision cascades and the damage they produce, including a realistic repulsive potential for short-range many-body cascade dynamics and a good description of the liquid phase.
Dataset authors
Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevB.100.144105
Original data link
https://gitlab.com/acclab/gap-data/-/tree/master/W/2019-05-24
License
CC-BY-4.0
Number of unique molecular configurations
3528
Number of atoms
42068
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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