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. |
nrot | int | 20 | Maximum number of trials to rotate molecules in mol_bs |
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]. |
mindist_factor | float | 1.0 | Scaling factor for mindist. |
mindist_mol_bs (mindist_mol_bs_?) | float [float …], None | None | Constraint on minimum intermolecular distance [Å]. |
mindist_mol_bs_factor | float | 1.0 | Scaling factor for mindist_mol_bs. |
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. |
fwpath | str, None | None | Path of 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. |