Name: Ta PRM2019
License: CC0-1.0

Dataset

Ta_PRM2019

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Name	Ta_PRM2019
Extended ID	Ta_PRM2019__Byggmästar-Nordlund-Djurabekova__DS_40zw467dnc6d_0
Description	This dataset was designed to enable machine-learning of Ta elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
Authors	Jesper Byggmästar Kai Nordlund Flyura Djurabekova
DOI	10.60732/43837a12 https://commons.datacite.org/doi.org/10.60732/43837a12 https://doi.datacite.org/dois/10.60732%2F43837a12 https://doi.org/10.60732/43837a12 Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "Ta PRM2019." ColabFit, 2023. https://doi.org/10.60732/43837a12. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ta (100.0%)
Number of Configurations	3,775
Number of Atoms	45,439
Links	https://gitlab.com/acclab/gap-data/-/tree/master https://doi.org/10.1103/PhysRevMaterials.4.093802
Configuration Sets by Name	liquid — Liquid configurations with densities around the experimental density self_interstitial_defect — Configurations with single self-interstitial defects vacancy — Single-vacancy configurations A15 — A15 configurations with random lattice distortions bcc_distorted — BCC configurations with random strains up to +/- 30% to help train the far-from-equilibrium elastic response C15 — C15 configurations with random lattice distortions double_self_interstitial_defect — Configurations with two self-interstitial defects divacancy — Divacancy configurations diamond — Diamond configurations with random lattice distortions dimer — Dimers to fit to the full dissociation curve starting from 1.1 angstrom FCC — FCC crystals with random lattice distortions gamma_surface — Configurations representing the full gamma surface HCP — HCP configurations with random lattice distortions isolated_atom — Isolated W atom phonon — MD snapshots taken at 1000K for three different volumes SC — Simple cubic crystals with random lattice distortions short_range — BCC crystals with random interstitial atom defects to capture short-range many-body dynamics slice_sample — Randomly distorted primitive bcc unit cells drawn from Szlachta et al.'s database surface_liquid — Damaged and half-molten (110) and (100) surfaces surface_100 — Configurations with single self-interstitial defects surface_110 — (110) surface configurations surface_111 — (111) surface configurations surface_112 — (112) surface configurations trivacancy — Trivacancy configurations
Configuration Sets by ID	CS_2gbqs6l6hrpe_0 CS_2hlmf8npm15q_0 CS_5yi4yf010esm_0 CS_6sa9adu2ttez_0 CS_82xuff7yhj78_0 CS_eqetetqy58om_0 CS_fgjxmrmtelw1_0 CS_gbdhtca8ruj6_0 CS_hengdi9fp2po_0 CS_hibtr9fvg1xu_0 CS_ktop6tgwmvil_0 CS_ol5usf0r1ylm_0 CS_q35dfw97ryzx_0 CS_q9jcht1w79ua_0 CS_r3tnzzxqvoo7_0 CS_rqbpprvl23mc_0 CS_rtin7boxn8ma_0 CS_usithqnxtka5_0 CS_v70xw2u0fv7c_0 CS_vu5ylnmi3vxv_0 CS_x6codhpz1pni_0 CS_xn3n5czmvpge_0 CS_xv514dibxeha_0 CS_y4xb6i8orzzz_0
Calculated Properties	PO_1013299417881153863571648 PO_1064786844951859613325753 PO_1231717012587838077201990 PO_1259169805306340587094704 PO_1436508650077077051927143 PO_3331113464383018146132605 PO_6410337452696165207505928 PO_7093068241009015871275208 PO_7529639329051592183271702 PO_7658844747778334650422225 PO_7922327447777203298035513 PO_8071746409469438329324586 PO_8215059537663783561245609 PO_8282941744777088232569538 PO_8580820263648459868415869
ColabFit ID	DS_40zw467dnc6d_0
Files	colabfitspec.json

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