# Variables

## Contents

# Variables#

Variables frequently used in C-API are explained. In interfaces of
other languages, the definition may be different, e.g., `lattice`

for Python interface is transposed.

`lattice`

#

**Attention**: In Python interface, `lattice`

is transposed
(Crystal structure (cell)).

Basis vectors (in Cartesian)

```
[ [ a_x, b_x, c_x ],
[ a_y, b_y, c_y ],
[ a_z, b_z, c_z ] ]
```

Cartesian position \(\mathbf{x}_\mathrm{Cart}\) is obtained by

where \(\mathrm{L}\) is the basis vectors defined above and is \(\mathrm{L}=(\mathbf{a},\mathbf{b},\mathbf{c})\), and \(\mathbf{x}_\mathrm{frac}\) is the atomic position in fractional coordinates given below.

`position`

#

Atomic points (in fractional coordinates with respect to basis vectors)

```
[ [ x1_a, x1_b, x1_c ],
[ x2_a, x2_b, x2_c ],
[ x3_a, x3_b, x3_c ],
... ]
```

`types`

#

Atomic species are differentiated by integers. The numbers are just used to distinguishes atoms, and is not related to atomic numbers.

```
[ type_1, type_2, type_3, ... ]
```

The number of elements is same as the number of atoms.

`rotation`

#

Rotation matrices (integer) of symmetry operations.

```
[ [ r_aa, r_ab, r_ac ],
[ r_ba, r_bb, r_bc ],
[ r_ca, r_cb, r_cc ] ]
```

`translation`

#

Translation vectors corresponding to symmetry operations in fractional coordinates.

```
[ t_a, t_b, t_c ]
```

`symprec`

#

Distance tolerance in Cartesian coordinates to find crystal symmetry.

For atomic positions, roughly speaking, two position vectors `x`

and `x'`

in
Cartesian coordinates are considered to be the same if `|x' - x| < symprec`

.
For more details, see the spglib paper,
Sec. II-A.

The angle distortion between basis vectors is converted to a length and compared with this distance tolerance. For more details, see the spglib paper, Sec. IV-A. It is possible to specify angle tolerance explicitly, see angle_tolerance.

`angle_tolerance`

#

Tolerance of angle between basis vectors in degrees to be tolerated in the symmetry finding. To use angle tolerance, another set of functions are prepared for C-API as follows

```
spgat_get_dataset
spgat_get_symmetry
spgat_get_symmetry_with_collinear_spin
spgat_get_multiplicity
spgat_find_primitive
spgat_get_international
spgat_get_schoenflies
spgat_refine_cell
```

`mag_symprec`

#

Tolerance for magnetic symmetry search in the unit of spins or magmoms. By
specifying a negative value, the same value as `symprec`

is used to compare
magnetic moments.

The following functions are called by the same way with an additional argument
of `const double angle_tolerance`

in degrees. By specifying a negative value,
the behavior becomes the same as usual functions (e.g.
`spg_get_magnetic_dataset`

). For python-API, the magnetic tolerance is given
with a keyword argument of `mag_symprec`

, where the default value of
`mag_symprec`

is a negative value.

```
spgms_get_magnetic_dataset
spgms_get_symmetry_with_collinear_spin
spgms_get_symmetry_with_site_tensors
```