Name: Nb PRM2019
License: CC0-1.0

Dataset

Nb_PRM2019

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Name	Nb_PRM2019
Extended ID	Nb_PRM2019__Byggmästar-Nordlund-Djurabekova__DS_tbpx3pawtlgt_0
Description	This dataset was designed to enable machine-learning of Nb 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/a90f7f6e https://commons.datacite.org/doi.org/10.60732/a90f7f6e https://doi.datacite.org/dois/10.60732%2Fa90f7f6e https://doi.org/10.60732/a90f7f6e Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "Nb PRM2019." ColabFit, 2023. https://doi.org/10.60732/a90f7f6e. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Nb (100.0%)
Number of Configurations	3,787
Number of Atoms	45,641
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_0wcg4pk22ghj_0 CS_26seom4jyxzr_0 CS_2kntwfg81fux_0 CS_4nmmr6l0z6jy_0 CS_6575z2srvii4_0 CS_7velj32ebxr4_0 CS_cnp4l26l9yuf_0 CS_d2fnkkfim375_0 CS_da52cuwwbwao_0 CS_ekh1ncl3dbxl_0 CS_fp1b07bnljuo_0 CS_gntvrmclekqg_0 CS_klh7s7l8ga9r_0 CS_l8ui89o3keso_0 CS_l9k1rlajed44_0 CS_m702mu6nof09_0 CS_mq7l9u7zzgc0_0 CS_opxwyvdtkn53_0 CS_p760xynmgclz_0 CS_phuemk0fnsv4_0 CS_pnftqlqh2hqv_0 CS_v8cu3h81ush0_0 CS_w3uqzo1snqgm_0 CS_wx6y1jx8cllb_0
Calculated Properties	PO_1221297865068698197747901 PO_1235664124887983987485646 PO_1499303565957626020718087 PO_3230737721033742202416858 PO_5061958432075362126830075 PO_5245129521427919813609524 PO_5288040306267751770839876 PO_6140419954769698027993735 PO_6439388814107094565630530 PO_9151318169410207552278479 PO_9716953007507695037028395
ColabFit ID	DS_tbpx3pawtlgt_0
Files	colabfitspec.json

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