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