[structure] section

2024 May 22, updated

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`.
`mindist` (`mindist_?`)	float [float …]	`None`	Constraint on minimum interatomic distance [Å].
`mindist_factor`	float	1.0	Scaling factor for `mindist`.
`vol_factor`	float	1.0	Minimum and maximum values of volume factor.
`vol_mu`	float	`None`	Mean of volume if you want specify the volume of cells.
`vol_sigma`	float	`None`	Standard deviation of volume if you want specify the volume of cells.
`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.

mindist

Features > Restriction on interatomic distances

if algo is EA-vc (EA-vc is still beta version)

Name	Value	Default	Description
`ll_nat`	int [int …]		Lower limit of `nat`. e.g. `ll_nat = 1 1`.
`ul_nat`	int [int …]		Upper limit of `nat`. e.g. `ul_nat = 8 8`.

if struc_mode is mol or mol_bs

Name	Value	Default	Description
`mol_file`	str [str …]		Path of molecule files or molecule names.
`nmol`	int [int …]		The number of molecules.
`timeout_mol`	float	`None`	Time out for molecular structure generation.
`rot_mol`	`random`, `random_mol`, `random_wyckoff`	`random_wyckoff`	Only used in `mol_bs`. Mode for rotation of molecules.
`nrot`	int	20	Only used in `mol_bs`. Maximum number of trials to rotate molecules.
`mindist_mol_bs` (`mindist_mol_bs_?`)	float [float …]	`None`	Only used in `mol_bs`. Constraint on minimum intermolecular distance [Å].
`mindist_mol_bs_factor`	float	1.0	Only used in `mol_bs`. Scaling factor for `mindist_mol_bs`.

if use_find_wy is True or spgnum = 0

Name	Value	Default	Description
`fwpath`	str	`None`	Only used with find_wy. Path of find_wy. If `None`, `fwpath` is automatically searched in your $PATH.
`minlen`	float		Only used with find_wy or `spgnum = 0`. Minimum length of lattice vector [Å].
`maxlen`	float		Only used with find_wy or `spgnum = 0`. Maximum length of lattice vector [Å].
`dangle`	float		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.