[structure] section

Name Value Default Description
struc_mode crystal, mol, mol_bs crystal Structure generation mode
natot int The total number of atoms.
atype atomic symbol [atomic symbol …] Atom type. e.g. atype = Na Cl.
nat int [int …] The number of atoms in each atom type. e.g. nat = 8 8.
mol_file str [str …], None None Path of molecule files or molecule names.
nmol int [int …], None None The number of molecules.
timeout_mol float 120.0 Time out for molecular structure generation.
rot_mol random, random_mol, random_wyckoff random_wyckoff Mode for rotation of molecules.
vol_factor float float 1.0 1.0 Minimum and maximum values of volume factor.
vol_mu float, None None Mean of volume if you want specify the volume of cells.
vol_sigma float, None None Standard deviation of volume if you want specify the volume of cells.
mindist (mindist_?) float [float …], None None Constraint on minimum interatomic distance [Å].
symprec float, 0.01 Precision for symmetry finding.
spgnum all, space group number, 0 all Constraint on space group. If all, 1–230. If 0, random structure without space group information (no symmetry).
use_find_wy bool False Structure generation with find_wy.
minlen float, None None Only used with find_wy or spgnum = 0. Minimum length of lattice vector [Å].
maxlen float, None None Only used with find_wy or spgnum = 0. Maximum length of lattice vector [Å].
dangle float, None None Only used with find_wy or spgnum = 0. Delta angle for alpha, beta, and gamma in degree unit.
maxcnt int 50 Only used with find_wy or spgnum = 0. Maximum number of trials to determine atom positions.