# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f388322a-6e5b-41c5-9ce0-ef4a786bf2e7/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 Cs4TlSbCl12 / I4_1/amd (141) / materials id 650007](https://mdr.nims.go.jp/datasets/11f92a3e-8265-4af5-9b89-ea85278a70e6)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.207629810000000,     5.207629810000000,    10.349507485000000 ] # a  - [     5.207629810000000,    -5.207629810000000,    10.349507485000000 ] # b  - [     5.207629810000000,     5.207629810000000,   -10.349507485000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.875000000000000,  0.902625680000000,  0.527625680000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.652625680000000,  0.125000000000000,  0.027625680000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.375000000000000,  0.902625680000000,  0.027625680000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.875000000000000,  0.347374320000000,  0.972374320000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.652625680000000,  0.625000000000000,  0.527625680000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.097374320000000,  0.125000000000000,  0.472374320000000 ]    mass: 132.905452  - symbol: Cs # 7    coordinates: [  0.375000000000000,  0.347374320000000,  0.472374320000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.097374320000000,  0.625000000000000,  0.972374320000000 ]    mass: 132.905452  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Sb # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Cl # 13    coordinates: [  0.003978380000000,  0.254074260000000,  0.749904120000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.731131390000000,  0.500877530000000,  0.230253860000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.018868610000000,  0.749122470000000,  0.269746140000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.499122470000000,  0.729376330000000,  0.230253860000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.499122470000000,  0.268868610000000,  0.769746140000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.624444850000000,  0.124444850000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.746021620000000,  0.995925740000000,  0.750095880000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.745925740000000,  0.996021620000000,  0.250095880000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.134347070000000,  0.634347070000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.874444850000000,  0.874444850000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.250877530000000,  0.981131390000000,  0.730253860000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.875555150000000,  0.375555150000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.504170140000000,  0.254074260000000,  0.250095880000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.250877530000000,  0.520623670000000,  0.269746140000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.270623670000000,  0.500877530000000,  0.769746140000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.004074260000000,  0.253978380000000,  0.249904120000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.245829860000000,  0.995925740000000,  0.249904120000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.615652930000000,  0.615652930000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.125555150000000,  0.125555150000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.365652930000000,  0.865652930000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.004074260000000,  0.754170140000000,  0.750095880000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.479376330000000,  0.749122470000000,  0.730253860000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.384347070000000,  0.384347070000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.745925740000000,  0.495829860000000,  0.749904120000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.096012969093900,     0.048311477693472 ] # a*  - [     0.096012969093900,     0.000000000000000,     0.048311477693472 ] # b*  - [     0.096012969093900,     0.096012969093900,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.415259620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.415259620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.699014970000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.277625680000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.277625680000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.277625680000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.722374320000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.250000000000000,  0.277625680000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.722374320000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.222374320000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.722374320000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Cs # 9    coordinates: [  0.777625680000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.250000000000000,  0.777625680000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 11    coordinates: [  0.777625680000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 12    coordinates: [  0.222374320000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 13    coordinates: [  0.750000000000000,  0.777625680000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 14    coordinates: [  0.250000000000000,  0.222374320000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 15    coordinates: [  0.722374320000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 16    coordinates: [  0.750000000000000,  0.222374320000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Tl # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Sb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.749904120000000,  0.254074260000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.230253860000000,  0.500877530000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.769746140000000,  0.249122470000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.230253860000000,  0.000000000000000,  0.499122470000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.769746140000000,  0.000000000000000,  0.499122470000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.124444850000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.250095880000000,  0.495925740000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.750095880000000,  0.500000000000000,  0.245925740000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.134347070000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.374444850000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.730253860000000,  0.000000000000000,  0.250877530000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.375555150000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.000000000000000,  0.250095880000000,  0.254074260000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.269746140000000,  0.000000000000000,  0.250877530000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.769746140000000,  0.500877530000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.749904120000000,  0.500000000000000,  0.504074260000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.749904120000000,  0.495925740000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.615652930000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.625555150000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.365652930000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.250095880000000,  0.500000000000000,  0.504074260000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.500000000000000,  0.230253860000000,  0.249122470000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.384347070000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.249904120000000,  0.500000000000000,  0.245925740000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.500000000000000,  0.249904120000000,  0.754074260000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.730253860000000,  0.000877530000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 51    coordinates: [  0.000000000000000,  0.269746140000000,  0.749122470000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 52    coordinates: [  0.730253860000000,  0.500000000000000,  0.999122470000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 53    coordinates: [  0.269746140000000,  0.500000000000000,  0.999122470000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.624444850000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.750095880000000,  0.995925740000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 56    coordinates: [  0.250095880000000,  0.000000000000000,  0.745925740000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.634347070000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.874444850000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 59    coordinates: [  0.230253860000000,  0.500000000000000,  0.750877530000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.875555150000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 61    coordinates: [  0.500000000000000,  0.750095880000000,  0.754074260000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 62    coordinates: [  0.769746140000000,  0.500000000000000,  0.750877530000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 63    coordinates: [  0.500000000000000,  0.269746140000000,  0.000877530000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 64    coordinates: [  0.249904120000000,  0.000000000000000,  0.004074260000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.249904120000000,  0.995925740000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.115652930000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.125555150000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.865652930000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 69    coordinates: [  0.750095880000000,  0.000000000000000,  0.004074260000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.730253860000000,  0.749122470000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.884347070000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 72    coordinates: [  0.749904120000000,  0.000000000000000,  0.745925740000000 ]    mass: 35.453000    reduced_to: 48supercell:  lattice:  - [    10.415259620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.415259620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.699014970000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.277625680000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.277625680000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.277625680000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.722374320000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.250000000000000,  0.277625680000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.722374320000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.222374320000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.722374320000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Cs # 9    coordinates: [  0.777625680000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.250000000000000,  0.777625680000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 11    coordinates: [  0.777625680000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 12    coordinates: [  0.222374320000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 13    coordinates: [  0.750000000000000,  0.777625680000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 14    coordinates: [  0.250000000000000,  0.222374320000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 15    coordinates: [  0.722374320000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 16    coordinates: [  0.750000000000000,  0.222374320000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Tl # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Sb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.749904120000000,  0.254074260000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.230253860000000,  0.500877530000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.769746140000000,  0.249122470000000 ]    mass: 35.453000    reduced_to: 27  - 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