Name: V PRM2019
License: CC0-1.0

Dataset

V_PRM2019

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Name	V_PRM2019
Extended ID	V_PRM2019__Byggmästar-Nordlund-Djurabekova__DS_ouwlietscprn_0
Description	This dataset was designed to enable machine-learning of V 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/aad06a25 https://commons.datacite.org/doi.org/10.60732/aad06a25 https://doi.datacite.org/dois/10.60732%2Faad06a25 https://doi.org/10.60732/aad06a25 Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "V PRM2019." ColabFit, 2023. https://doi.org/10.60732/aad06a25. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	V (100.0%)
Number of Configurations	3,802
Number of Atoms	46,466
Links	https://gitlab.com/acclab/gap-data/-/tree/master https://doi.org/10.1103/PhysRevMaterials.4.093802
Configuration Sets by Name	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 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
Configuration Sets by ID	CS_13hz9vjtatnq_0 CS_1swp0afux8wp_0 CS_33psn8e37a6u_0 CS_6g22gjcqogca_0 CS_7al18e06ss9p_0 CS_a3vt9giumhcz_0 CS_a4ubqqi1vis6_0 CS_fk0cy7230wd3_0 CS_hmivbhtj46lr_0 CS_ic1t4uwz6hkw_0 CS_jx0a1i45vkpo_0 CS_kv0r1g913mam_0 CS_l5vazx6hngla_0 CS_lk85gmxae6c2_0 CS_mv28byzgxo6x_0 CS_oan3yka95jlw_0 CS_p3fay7scvlzx_0 CS_qanmyno5cyxp_0 CS_qdba32ywqi6q_0 CS_s934zhnb4kkh_0 CS_tkw2qcq3an5o_0 CS_vye4bp50onm5_0 CS_xecij2sje62i_0 CS_yd34wgvb2dv9_0
Calculated Properties	PO_1019234834671005100909889 PO_1078031851834205073632143 PO_1143252774748590422911579 PO_1205754006969043320095309 PO_1225083815352874230331192 PO_1282965148866603754512637 PO_1991985310565113078279582 PO_2283862362071215346802799 PO_2321799020777643189573453 PO_2634922929041452380158788 PO_3120276562758886183752077 PO_4388389356401488369481196 PO_4475883596867675396958289 PO_4777936712893583532566801 PO_5424401182583113605137205 PO_5643862462317610115423199 PO_6002757248883588179704428 PO_6053767364648092713961293 PO_6088216260134770899740356 PO_7124102518107085022560255 PO_7548573577161921887968583 PO_8414222267679592879535139 PO_8972615463012541675636605 PO_9859508203201841908509928 PO_9994245747768558293603134
ColabFit ID	DS_ouwlietscprn_0
Files	colabfitspec.json

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