[structure] Section
Last updated: October 16, 2026
| Name | Value | Default | Description |
|---|---|---|---|
struc_mode | crystal, mol, mol_bs | crystal | Structure generation mode |
atype | atomic symbol [atomic symbol …] | Atom type. e.g. atype = Na Cl. | |
nat | int [int …] | The number of atoms corresponding to each atype. e.g. nat = 8 8. Not used in EA-vc. | |
mindist (mindist_?) | float [float …] | None | Constraint on minimum interatomic distance [Å]. See Features > Restriction on Interatomic Distances for details. |
mindist_factor | float | 1.0 | Scaling factor for mindist. |
vol_factor | float | 1.1 | Volume scaling factor. |
vol_mu | float | None | Mean of the normal distribution used to sample the cell volume [ų]. If specified, vol_sigma is also required. |
vol_sigma | float | None | Standard deviation of the normal distribution for the cell volume [ų], used together with vol_mu. |
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. |
if algo is EA-vc
| Name | Value | Default | Description |
|---|---|---|---|
ll_nat | int [int …] | Lower limit of nat. e.g. ll_nat = 0 0. | |
ul_nat | int [int …] | Upper limit of nat. e.g. ul_nat = 8 8. | |
charge | int or grouped ints | None | Charge of each atom type used to impose charge neutrality, specified in the same order as atype. For example, charge = 1 -1 for NaCl. Since version 1.5.0, multiple oxidation states can be grouped in parentheses or square brackets. For example, charge = (2 3) -2 for atype = Fe O. See Charge Neutrality Condition for details. |
cn_mode | auto, enumerate, sample | auto | (since version 1.5.0) Used only when charge is specified. Mode for calculating atom-count combinations that satisfy the charge-neutrality condition. |
max_cn_grid_points | int | 200_000_000 | (since version 1.5.0) Used only when charge is specified. Maximum number of combinations examined exhaustively with cn_mode = auto or enumerate after eliminating one atom-count variable using the charge-neutrality equation. If this value is exceeded, auto switches to sampling, while enumerate raises an error. See Charge Neutrality Condition for details, including how combinations are counted for multi-valence species. |
min_comp | float [float …] | None | (since version 1.5.0) Used to impose composition constraints. Specifies the lower bound of the normalized composition (from 0 to 1) for each atom type. Specify one value per atom type in the same order as atype. If only max_comp is specified, min_comp is set to 0.0 for every atom type. |
max_comp | float [float …] | None | (since version 1.5.0) Used to impose composition constraints. Specifies the upper bound of the normalized composition (from 0 to 1) for each atom type. Specify one value per atom type in the same order as atype. If only min_comp is specified, max_comp is set to 1.0 for every atom type. |
if struc_mode is mol or mol_bs
Molecular crystal structure generation (struc_mode = mol or mol_bs) is not supported in EA or EA-vc.
| 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 | (removed in version 1.5.0) 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. |