Magnetic Spglib dataset (Experimental)

Magnetic Spglib dataset (Experimental)#

New at version 2.0

The dataset is accessible through the C-structure given by

typedef struct {
    /* Magnetic space-group type */
    int uni_number;
    int msg_type;
    int hall_number;
    int tensor_rank;
    /* Magnetic symmetry operations */
    int n_operations;
    int (*rotations)[3][3];
    double (*translations)[3];
    int *time_reversals;
    /* Equivalent atoms */
    int n_atoms;
    int *equivalent_atoms;
    /* Transformation to standardized setting */
    double transformation_matrix[3][3];
    double origin_shift[3];
    /* Standardized crystal structure */
    int n_std_atoms;
    double std_lattice[3][3];
    int *std_types;
    double (*std_positions)[3];
    double *std_tensors;
    double std_rotation_matrix[3][3];
    /* Intermediate datum in symmetry search */
    double primitive_lattice[3][3];
} SpglibMagneticDataset;

Magnetic space-group type#

uni_number#

The serial number from 1 to 1651 of UNI or BNS symbols.

msg_type#

Magnetic space groups (MSG) is classified by its family space group (FSG) and maximal space subgroup (XSG). FSG is a non-magnetic space group obtained by ignoring time-reversal term in MSG. XSG is a space group obtained by picking out non time-reversal operations in MSG.

  • msg_type==1 (type-I): MSG, XSG, FSG are all isomorphic.

  • msg_type==2 (type-II): XSG and FSG are isomorphic, and MSG is generated from XSG and pure time reversal operations

  • msg_type==3 (type-III): XSG is a proper subgroup of MSG with isomorphic translational subgroups.

  • msg_type==4 (type-IV): XSG is a proper subgroup of MSG with isomorphic point group.

hall_number#

For type-I, II, III, hall number of FSG; for type-IV, that of XSG

tensor_rank#

0 for collinear spins, 1 for non-collinear spins

Magnetic symmetry operations#

n_operations#

Number of magnetic symmetry operations.

rotations#

Rotation (matrix) parts of symmetry operations

translations#

Translation (vector) parts of symmetry operations

time_reversals#

Time reversal part of magnetic symmetry operations. 1 indicates time reversal operation, and 0 indicates an ordinary operation.

Symmetrically equivalent atoms#

n_atoms and equivalent_atoms#

See equivalent_atoms.

Transformation to standardized setting#

transformation_matrix and origin_shift#

See Transformation matrix and origin shift.

Standardized crystal structure after idealization#

n_std_atoms, std_lattice, std_types, std_positions, and std_rotation_matrix#

See Standardized crystal structure after idealization.

std_tensors#

Site tensors of the standardized crystal structure idealization.

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