# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/387a7bf8-a03d-4563-8228-9923d100ab33/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 ZrTlCuS3 / Cmcm (63) / materials id 7049](https://mdr.nims.go.jp/datasets/e19b131e-e1ed-4b2e-9bd8-2a02bf84038e)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     1.837294935000000,    -6.949472285000000,     0.000000000000000 ] # a  - [     1.837294935000000,     6.949472285000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.651392460000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.624597720000000,  0.375402280000000,  0.552189630000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.375402280000000,  0.624597720000000,  0.447810370000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.375402280000000,  0.624597720000000,  0.052189630000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.935561570000000,  0.064438430000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.064438430000000,  0.935561570000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.624597720000000,  0.375402280000000,  0.947810370000000 ]    mass: 32.065000  - symbol: Cu # 7    coordinates: [  0.536188550000000,  0.463811450000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.463811450000000,  0.536188550000000,  0.250000000000000 ]    mass: 63.546000  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Tl # 11    coordinates: [  0.746212910000000,  0.253787090000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.253787090000000,  0.746212910000000,  0.750000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.272139214273728,    -0.071947909063429,     0.000000000000000 ] # a*  - [     0.272139214273728,     0.071947909063429,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103611992170506 ] # c*unit_cell:  lattice:  - [     3.674589870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.898944569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.651392460000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.375402280000000,  0.552189630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.124597720000000,  0.447810370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.124597720000000,  0.052189630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.064438430000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.435561570000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.375402280000000,  0.947810370000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.875402280000000,  0.552189630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.624597720000000,  0.447810370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.624597720000000,  0.052189630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.564438430000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.935561570000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.875402280000000,  0.947810370000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Cu # 13    coordinates: [  0.000000000000000,  0.463811450000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.500000000000000,  0.036188550000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.500000000000000,  0.963811450000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 16    coordinates: [  0.000000000000000,  0.536188550000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Tl # 21    coordinates: [  0.000000000000000,  0.253787090000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.500000000000000,  0.246212910000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.500000000000000,  0.753787090000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 24    coordinates: [  0.000000000000000,  0.746212910000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 22supercell:  lattice:  - [    11.023769610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.898944569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.302784920000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.375402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.375402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.375402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.375402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.375402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.375402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.166666666666667,  0.124597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.124597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.833333333333333,  0.124597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.166666666666667,  0.124597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 11    coordinates: [  0.500000000000000,  0.124597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.833333333333333,  0.124597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 13    coordinates: [  0.166666666666667,  0.124597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.124597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.833333333333333,  0.124597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.166666666666667,  0.124597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.500000000000000,  0.124597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.833333333333333,  0.124597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.064438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.333333333333333,  0.064438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.666666666666667,  0.064438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.064438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.333333333333333,  0.064438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.666666666666667,  0.064438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.166666666666667,  0.435561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.435561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.833333333333333,  0.435561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.166666666666667,  0.435561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.435561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.833333333333333,  0.435561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.375402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.333333333333333,  0.375402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.666666666666667,  0.375402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.375402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 35    coordinates: [  0.333333333333333,  0.375402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 36    coordinates: [  0.666666666666667,  0.375402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.166666666666667,  0.875402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.875402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.833333333333333,  0.875402280000000,  0.276094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.166666666666667,  0.875402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.500000000000000,  0.875402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.833333333333333,  0.875402280000000,  0.776094815000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.624597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.624597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.624597720000000,  0.223905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.624597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.624597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.624597720000000,  0.723905185000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.624597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.624597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.624597720000000,  0.026094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.624597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.624597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.624597720000000,  0.526094815000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 55    coordinates: [  0.166666666666667,  0.564438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.564438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 57    coordinates: [  0.833333333333333,  0.564438430000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 58    coordinates: [  0.166666666666667,  0.564438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.564438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 60    coordinates: [  0.833333333333333,  0.564438430000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.935561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.333333333333333,  0.935561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.666666666666667,  0.935561570000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.000000000000000,  0.935561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 65    coordinates: [  0.333333333333333,  0.935561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 66    coordinates: [  0.666666666666667,  0.935561570000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 67    coordinates: [  0.166666666666667,  0.875402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 68    coordinates: [  0.500000000000000,  0.875402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 69    coordinates: [  0.833333333333333,  0.875402280000000,  0.473905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 70    coordinates: [  0.166666666666667,  0.875402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 71    coordinates: [  0.500000000000000,  0.875402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 72    coordinates: [  0.833333333333333,  0.875402280000000,  0.973905185000000 ]    mass: 32.065000    reduced_to: 31  - symbol: Cu # 73    coordinates: [  0.000000000000000,  0.463811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 74    coordinates: [  0.333333333333333,  0.463811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 75    coordinates: [  0.666666666666667,  0.463811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 76    coordinates: [  0.000000000000000,  0.463811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 77    coordinates: [  0.333333333333333,  0.463811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 78    coordinates: [  0.666666666666667,  0.463811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 79    coordinates: [  0.166666666666667,  0.036188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 80    coordinates: [  0.500000000000000,  0.036188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 81    coordinates: [  0.833333333333333,  0.036188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 82    coordinates: [  0.166666666666667,  0.036188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 83    coordinates: [  0.500000000000000,  0.036188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 84    coordinates: [  0.833333333333333,  0.036188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 85    coordinates: [  0.166666666666667,  0.963811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 86    coordinates: [  0.500000000000000,  0.963811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 87    coordinates: [  0.833333333333333,  0.963811450000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 88    coordinates: [  0.166666666666667,  0.963811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 89    coordinates: [  0.500000000000000,  0.963811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 90    coordinates: [  0.833333333333333,  0.963811450000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 91    coordinates: [  0.000000000000000,  0.536188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 92    coordinates: [  0.333333333333333,  0.536188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 93    coordinates: [  0.666666666666667,  0.536188550000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 94    coordinates: [  0.000000000000000,  0.536188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 95    coordinates: [  0.333333333333333,  0.536188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 96    coordinates: [  0.666666666666667,  0.536188550000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Zr # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 97  - 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