ANNNI Stacking Faults¶

ANNNIStackingFaultTransformation ¶

ANNNIStackingFaultTransformation(
    sqs_gen: SqsGenerator | None = None,
)

Generates displaced structures for stacking fault energy calculations using the ANNNI model.

Supports FCC, HCP, and DHCP crystal systems, with configurable supercell sizes and shell weights.

Initializes the ANNNIStackingFaultTransformation object.

Parameters:

Name	Type	Description	Default
`sqs_gen`	`SqsGenerator \| None`	An optional SQS generator object. If not provided, a new instance will be created when needed.	`None`

apply_transformation ¶

apply_transformation(
    composition: Composition | str,
    fcc_supercell_size: tuple[int, int, int] = (5, 5, 5),
    hcp_supercell_size: tuple[int, int, int] = (5, 5, 5),
    dhcp_supercell_size: tuple[int, int, int] = (5, 5, 5),
    fcc_shell_weights: dict[int, float] | None = None,
    hcp_shell_weights: dict[int, float] | None = None,
    dhcp_shell_weights: dict[int, float] | None = None,
) -> dict[str, Structure]

Generate FCC, HCP, and DHCP supercell structures for the given composition.

Parameters:

Name	Type	Description	Default
`composition`	`Composition \| str`	The composition of the supercell, either as a string or a `Composition` object.	required
`fcc_supercell_size`	`tuple[int, int, int]`	The size of the FCC supercell. Defaults to (5, 5, 5).	`(5, 5, 5)`
`hcp_supercell_size`	`tuple[int, int, int]`	The size of the HCP supercell. Defaults to (5, 5, 5).	`(5, 5, 5)`
`dhcp_supercell_size`	`tuple[int, int, int]`	The size of the DHCP supercell. Defaults to (5, 5, 5).	`(5, 5, 5)`
`fcc_shell_weights`	`dict[int, float]`	Shell weights for generating the FCC supercell. Defaults to None.	`None`
`hcp_shell_weights`	`dict[int, float]`	Shell weights for generating the HCP supercell. Defaults to None.	`None`
`dhcp_shell_weights`	`dict[int, float]`	Shell weights for generating the DHCP supercell. Defaults to None.	`None`

Returns:

Type	Description
`dict[str, Structure]`	dict[str, Structure]: Dictionary of the generated structures, keyed by "fcc", "hcp", and "dhcp".

sqs_gen ¶

sqs_gen() -> SqsGenerator

The SqsGenerator used to generate SQS structures.

Lazily creates a SqsGenerator instance on first access.

Returns:

Name	Type	Description
`SqsGenerator`	`SqsGenerator`	The SqsGenerator instance.