# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66e80881-3caa-4b02-9882-3a60d8239f73/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Tm2MgSe4 / Fd-3m (227) / materials id 15802](https://mdr.nims.go.jp/datasets/d23f2463-62db-40ea-80a3-7c46a460967f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.715264740000000,     5.715264740000000 ] # a  - [     5.715264740000000,     0.000000000000000,     5.715264740000000 ] # b  - [     5.715264740000000,     5.715264740000000,     0.000000000000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Se # 3    coordinates: [  0.880476890000000,  0.880476890000000,  0.880476890000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.369523110000000,  0.891430670000000,  0.369523110000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.369523110000000,  0.369523110000000,  0.369523110000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.880476890000000,  0.880476890000000,  0.358569330000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.880476890000000,  0.358569330000000,  0.880476890000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.891430670000000,  0.369523110000000,  0.369523110000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.369523110000000,  0.369523110000000,  0.891430670000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.358569330000000,  0.880476890000000,  0.880476890000000 ]    mass: 78.960000  - symbol: Tm # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210  - symbol: Tm # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210  - symbol: Tm # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [    -0.087485011236767,     0.087485011236767,     0.087485011236767 ] # a*  - [     0.087485011236767,    -0.087485011236767,     0.087485011236767 ] # b*  - [     0.087485011236767,     0.087485011236767,    -0.087485011236767 ] # c*unit_cell:  lattice:  - [    11.430529480000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.430529480000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.430529480000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.880476890000000,  0.380476890000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.130476890000000,  0.369523110000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.869523110000000,  0.869523110000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.119523110000000,  0.619523110000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.619523110000000,  0.880476890000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.869523110000000,  0.630476890000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.630476890000000,  0.630476890000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.880476890000000,  0.619523110000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.880476890000000,  0.880476890000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 18    coordinates: [  0.130476890000000,  0.869523110000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 19    coordinates: [  0.869523110000000,  0.369523110000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 20    coordinates: [  0.119523110000000,  0.119523110000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 21    coordinates: [  0.619523110000000,  0.380476890000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.869523110000000,  0.130476890000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.630476890000000,  0.130476890000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.880476890000000,  0.119523110000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.380476890000000,  0.380476890000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.630476890000000,  0.369523110000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 27    coordinates: [  0.369523110000000,  0.869523110000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.619523110000000,  0.619523110000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 29    coordinates: [  0.119523110000000,  0.880476890000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.369523110000000,  0.630476890000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 31    coordinates: [  0.130476890000000,  0.630476890000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.380476890000000,  0.619523110000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.380476890000000,  0.880476890000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.630476890000000,  0.869523110000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.369523110000000,  0.369523110000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 36    coordinates: [  0.619523110000000,  0.119523110000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 37    coordinates: [  0.119523110000000,  0.380476890000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.369523110000000,  0.130476890000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 39    coordinates: [  0.130476890000000,  0.130476890000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 40    coordinates: [  0.380476890000000,  0.119523110000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Tm # 41    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 43    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 45    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 46    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 49    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 51    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 55    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44supercell:  lattice:  - [    11.430529480000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.430529480000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.430529480000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.880476890000000,  0.380476890000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.130476890000000,  0.369523110000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.869523110000000,  0.869523110000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.119523110000000,  0.619523110000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.619523110000000,  0.880476890000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.869523110000000,  0.630476890000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.630476890000000,  0.630476890000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.880476890000000,  0.619523110000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.880476890000000,  0.880476890000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 18    coordinates: [  0.130476890000000,  0.869523110000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 19    coordinates: [  0.869523110000000,  0.369523110000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 20    coordinates: [  0.119523110000000,  0.119523110000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 21    coordinates: [  0.619523110000000,  0.380476890000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.869523110000000,  0.130476890000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.630476890000000,  0.130476890000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.880476890000000,  0.119523110000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.380476890000000,  0.380476890000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.630476890000000,  0.369523110000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 27    coordinates: [  0.369523110000000,  0.869523110000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.619523110000000,  0.619523110000000,  0.880476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 29    coordinates: [  0.119523110000000,  0.880476890000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.369523110000000,  0.630476890000000,  0.630476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 31    coordinates: [  0.130476890000000,  0.630476890000000,  0.869523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.380476890000000,  0.619523110000000,  0.119523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.380476890000000,  0.880476890000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.630476890000000,  0.869523110000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.369523110000000,  0.369523110000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 36    coordinates: [  0.619523110000000,  0.119523110000000,  0.380476890000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 37    coordinates: [  0.119523110000000,  0.380476890000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.369523110000000,  0.130476890000000,  0.130476890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 39    coordinates: [  0.130476890000000,  0.130476890000000,  0.369523110000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 40    coordinates: [  0.380476890000000,  0.119523110000000,  0.619523110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Tm # 41    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 43    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 44    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 45    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 46    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 48    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 49    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 51    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 52    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 44  - symbol: Tm # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 42  - symbol: Tm # 55    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 43  - symbol: Tm # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0488124500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003061800000000, -0.0004728700000000,  0.0004728700000000 ]  - [  -0.0018285500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003061800000000,  0.0004728700000000, -0.0004728700000000 ]  - [   0.0009015100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003072600000000,  0.0004770000000000,  0.0004770000000000 ]  - [   0.0009015100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003072600000000, -0.0004770000000000, -0.0004770000000000 ]  - [   0.0009560300000000, -0.0004550200000000, -0.0003913100000000 ]  - [   0.0099343800000000, -0.0094749400000000,  0.0094749400000000 ]  - [   0.0002984700000000,  0.0009977200000000,  0.0009977200000000 ]  - 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