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libcasm-xtal
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Installation
Usage
Prim Examples
Reference
Bibliography
GitHub
PyPI
Section Navigation
libcasm.xtal
apply
asymmetric_unit_indices
cartesian_to_fractional
combine_structures
copy_apply
enumerate_superlattices
filter_structure_by_atom_info
fractional_to_cartesian
fractional_within
make_atom
make_canonical
make_canonical_lattice
make_canonical_prim
make_canonical_structure
make_crystal_point_group
make_equivalent_property_values
make_factor_group
make_point_group
make_prim_crystal_point_group
make_prim_factor_group
make_prim_within
make_primitive
make_primitive_prim
make_primitive_structure
make_structure_atom_info
make_structure_crystal_point_group
make_structure_factor_group
make_structure_from_atom_info
make_structure_within
make_superduperlattice
make_superstructure
make_symmetry_adapted_strain_basis
make_transformation_matrix_to_super
make_vacancy
make_within
min_periodic_displacement
pretty_json
sort_structure_by_atom_coordinate_cart
sort_structure_by_atom_coordinate_frac
sort_structure_by_atom_info
sort_structure_by_atom_type
substitute_structure_species
AtomComponent
coordinate
copy
from_dict
name
properties
to_dict
DoFSetBasis
axis_names
basis
copy
dofname
from_dict
to_dict
IntegralSiteCoordinate
coordinate_cart
coordinate_frac
copy
from_coordinate_cart
from_coordinate_frac
from_list
sublattice
to_list
unitcell
IntegralSiteCoordinateRep
copy
Lattice
column_vector_matrix
copy
from_dict
from_lengths_and_angles
is_equivalent_superlattice_of
is_equivalent_to
is_superlattice_of
lengths_and_angles
reciprocal
set_tol
to_dict
tol
volume
voronoi_inner_radius
voronoi_number
voronoi_table
Occupant
atoms
copy
from_dict
is_atomic
is_divisible
is_vacancy
name
properties
to_dict
Prim
coordinate_cart
coordinate_frac
copy
from_atom_coordinates
from_dict
from_json
from_poscar
from_poscar_str
global_dof
labels
lattice
local_dof
occ_dof
occupants
to_dict
to_json
SiteIndexConverter
always_bring_within
bring_within
integral_site_coordinate
linear_site_index
never_bring_within
total_sites
StrainConverter
F_to_QU
F_to_VQ
basis
basis_pinv
dim
from_E_matrix
from_F
from_standard_basis
metric
to_E_matrix
to_F
to_standard_basis
Structure
atom_coordinate_cart
atom_coordinate_frac
atom_properties
atom_type
copy
from_dict
from_json
from_poscar
from_poscar_str
global_properties
is_equivalent_to
lattice
mol_coordinate_cart
mol_coordinate_frac
mol_properties
mol_type
to_dict
to_json
to_poscar_str
StructureAtomInfo
count
index
atom_coordinate_cart
atom_coordinate_frac
atom_properties
atom_type
SymInfo
angle
axis
brief_cart
brief_frac
location
op_type
screw_glide_shift
to_dict
to_json
SymOp
copy
from_dict
matrix
matrix_rep
time_reversal
to_dict
translation
UnitCellIndexConverter
always_bring_within
bring_within
linear_unitcell_index
make_lattice_points
never_bring_within
total_unitcells
unitcell
libcasm.xtal.lattices
BCC
FCC
HCP
cubic
from_lattice_parameters
hexagonal
monoclinic
orthorhombic
rhombohedral
tetragonal
triclinic
libcasm.xtal.prims
BCC
FCC
HCP
cubic
libcasm.xtal.structures
BCC
FCC
HCP
Reference (libcasm-xtal)
libcasm.xtal
AtomComponent
name
name
#
AtomComponent.
name
(
self
:
AtomComponent
,
)
→
str
#
Returns the “chemical name” of the atom.
On this page
AtomComponent.name()
