Name: Mo PRM2019
License: CC0-1.0

Dataset

Mo_PRM2019

Download Dataset XYZ files Download Dataset Parquet files

Name	Mo_PRM2019
Extended ID	Mo_PRM2019__Byggmästar-Nordlund-Djurabekova__DS_5aeg7va6k305_0
Description	This dataset was designed to enable machine learning of Mo 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	10.60732/31dbb6ee https://commons.datacite.org/doi.org/10.60732/31dbb6ee https://doi.datacite.org/dois/10.60732%2F31dbb6ee https://doi.org/10.60732/31dbb6ee Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "Mo PRM2019." ColabFit, 2023. https://doi.org/10.60732/31dbb6ee. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Mo (100.0%)
Number of Configurations	3,785
Number of Atoms	45,667
Links	https://gitlab.com/acclab/gap-data/-/tree/master/Mo https://doi.org/10.1103/PhysRevMaterials.4.093802
Configuration Sets by Name	liquid — Liquid with densities around the experimental density of 17.6 g/cm^3 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_1g74vcia434l_0 CS_29wi49zugvx1_0 CS_2ax72z8m5rl8_0 CS_3xtpwrwjh7oa_0 CS_50k2gnscytsy_0 CS_56u669mfj6p7_0 CS_5ybc2n8gg11t_0 CS_7v8haf0ruwom_0 CS_88rwriz49e5w_0 CS_adrtqi7edulh_0 CS_b5x08gyckw25_0 CS_bm8y6xz1j1ks_0 CS_cez2ywd0atg0_0 CS_chvhb6xf5nag_0 CS_ff4phrliq6nl_0 CS_fls7sjnk2t30_0 CS_jyfvsnuvs3hi_0 CS_m83skjadrjow_0 CS_n4gg9v5rxw3y_0 CS_nka5utx9vxdb_0 CS_t1hs59vz6eul_0 CS_uqn6zoupvtmh_0 CS_w58vc6nyh1no_0 CS_ymr8gusy5904_0
Calculated Properties	PO_1235590577359732695497047 PO_1309972908816813964835889 PO_2311455555504954489971990 PO_3379508602509314974857659 PO_3998422703504756298237222 PO_4422707087004628109434290 PO_5417119709973582334778449 PO_6993088300902851651789138 PO_7757545918488386288907973
ColabFit ID	DS_5aeg7va6k305_0
Files	colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.