Name: Ta PINN 2021
License: CC0-1.0

Dataset

Ta_PINN_2021

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Name	Ta_PINN_2021
Extended ID	Ta_PINN_2021__Lin-Pun-Mishin__DS_r6c6gt2s98xm_0
Description	A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations.
Authors	Yi-Shen Lin Ganga P. Purja Pun Yuri Mishin
DOI	10.60732/7f6cac29 https://commons.datacite.org/doi.org/10.60732/7f6cac29 https://doi.datacite.org/dois/10.60732%2F7f6cac29 https://doi.org/10.60732/7f6cac29 Cite as: Lin, Y., Pun, G. P. P., and Mishin, Y. "Ta PINN 2021." ColabFit, 2023. https://doi.org/10.60732/7f6cac29. 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	3,196
Number of Atoms	136,037
Links	https://doi.org/10.1016/j.commatsci.2021.111180 https://doi.org/10.1016/j.commatsci.2021.111180
Configuration Sets by Name	bcc_small_strain — BCC structures with small homogeneous strains eos_A15 — A15 structures with isotropic strains at 0K eos_bcc — BCC structures with isotropic strains at 0K eos_beta_Ta_shifted — beta-Ta structures with isotropic strains at 0K vacancy — Vacancy configurations from NVT-MD and NEB calculations interstitial — Interstitial configurations from NVT-MD and NEB calculations surface — Relaxed (100), (110), and (111) surface structures, plus NVT-MD samples at 2500 K eos_diamond — Diamond structures with isotropic strains at 0K eos_fcc — FCC structures with isotropic strains at 0K eos_hcp — HCP structures with isotropic strains at 0K eos_hex — Simple hexagonal structures with isotropic strains at 0K eos_sc — Simple cubic structures with isotropic strains at 0K eos_dimer — Dimer structures with isotropic strains at 0K eos_trimer_linear — Linear trimer structures with isotropic strains at 0K eos_trimer_triangle — Triangular trimer structures with isotropic strains at 0K eos_tetrahedron — Tetrahedron structures with isotropic strains at 0K twinpath — Samples along the twinning-antitwinning deformation path defpath_hex — Samples along the hexagonal deformation path from BCC to HCP defpath_ortho — Samples along the orthorhombic deformation path from BCC to BCT defpath_tetra — Samples along the tetragonal deformation path from BCC to FCC to BCT defpath_trigo — Samples along the trigonal deformation path from BCC to SC to FCC gamma_110 — Samples of the gamma surface in the (110) plane gamma_112 — Samples of the gamma surface in the (112) plane liquid — NVT-MD snapshots of liquid structures at various temperatures bcc_nvt — NVT-MD snapshots of BCC structures at various temperatures shockwave_100 — BCC structures with large uniaxial strain along the [100] direction shockwave_110 — BCC structures with large uniaxial strain along the [110] direction shockwave_111 — BCC structures with large uniaxial strain along the [111] direction dislocation — NEB images from a dislocation relaxation run cluster — Spherical clusters up to 2nd-/3rd-/4th- nearest-neighbor distances gb_111 — Sigma3 (111) grain boundary structures gb_112 — Sigma3 (112) grain boundary structures gb_210 — Sigma5 (210) grain boundary structures gb_310 — Sigma5 (310) grain boundary structures
Configuration Sets by ID	CS_0rsp7xqf4b2c_0 CS_15sxq87lwxqe_0 CS_3u0wka37xbsx_0 CS_3ufustgh9smx_0 CS_479abtafmn5b_0 CS_517rhywo8ey5_0 CS_5ch1jxkxiltk_0 CS_6dj5qmg568he_0 CS_6n1wmqxxwkxd_0 CS_8839j8w6e94r_0 CS_8r2hbxj5hlp2_0 CS_a3tc2ont2l7u_0 CS_c81igmm1isgi_0 CS_cfx90aq17zaw_0 CS_ded0ch18wd6v_0 CS_fop3cr6eh417_0 CS_gv4tak7y5b01_0 CS_hv3ajvtt20jq_0 CS_ipajix1paflw_0 CS_jdwuo6apihwg_0 CS_jhbfcts22ivl_0 CS_jivmxou1vo1x_0 CS_ko1r4x9z52zs_0 CS_ksf7cfpqc1zu_0 CS_obev04jr59c7_0 CS_qz4ysokgod5c_0 CS_uopsvfcvc4hi_0 CS_uyrq0hejinen_0 CS_vh95c529syj9_0 CS_vpi4s9qvfv37_0 CS_wmgm38s1jbqw_0 CS_yayy0qje0hcm_0 CS_yowdictaegh2_0 CS_yqcwyuwwnny9_0
Calculated Properties	PO_1063694174867762935913950 PO_1087863166225692385435444 PO_1206933550593248327757159 PO_1235117152342685568239452 PO_1272919434038238123529710 PO_1959226826710259292236169 PO_2663381307146620235696212 PO_2946816262511376997687987 PO_3442205904663817556628862 PO_4198996462144634451742849 PO_4718489275409239010370887 PO_5689365764095435543607638 PO_7256469063451826668731749 PO_8406294087928697998516838 PO_9491167223796871949285265 PO_9627155988998084916135731
ColabFit ID	DS_r6c6gt2s98xm_0
Files	colabfitspec.json

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