# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ada73614-9a86-4264-87f6-da5133fae33b/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 Cs4BiSbCl12 / I4_1/amd (141) / materials id 23583](https://mdr.nims.go.jp/datasets/dd30cadb-e6fa-4104-b196-ada9cb230f3c)

## 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:  - [    -5.222455875000000,     5.222455875000000,    10.494417179999999 ] # a  - [     5.222455875000000,    -5.222455875000000,    10.494417179999999 ] # b  - [     5.222455875000000,     5.222455875000000,   -10.494417179999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.236657310000000,  0.494861430000000,  0.741795880000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.505138570000000,  0.763342690000000,  0.258204120000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.371541200000000,  0.371541200000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.121541200000000,  0.621541200000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.378458800000000,  0.878458800000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.628458800000000,  0.628458800000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.114387280000000,  0.114387280000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.864387280000000,  0.364387280000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.635612720000000,  0.135612720000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.885612720000000,  0.885612720000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.770559170000000,  0.000565050000000,  0.769994120000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.750565050000000,  0.480570930000000,  0.730005880000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.505138570000000,  0.246934450000000,  0.741795880000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.979440830000000,  0.249434950000000,  0.730005880000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.519429070000000,  0.249434950000000,  0.269994120000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.999434950000000,  0.769429070000000,  0.769994120000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.999434950000000,  0.229440830000000,  0.230005880000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.230570930000000,  0.000565050000000,  0.230005880000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.750565050000000,  0.020559170000000,  0.269994120000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.244861430000000,  0.003065550000000,  0.758204120000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.244861430000000,  0.486657310000000,  0.241795880000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.513342690000000,  0.755138570000000,  0.758204120000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.996934450000000,  0.755138570000000,  0.241795880000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.753065550000000,  0.494861430000000,  0.258204120000000 ]    mass: 35.453000  - symbol: Sb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Cs # 27    coordinates: [  0.875000000000000,  0.400215250000000,  0.025215250000000 ]    mass: 132.905452  - symbol: Cs # 28    coordinates: [  0.150215250000000,  0.125000000000000,  0.525215250000000 ]    mass: 132.905452  - symbol: Cs # 29    coordinates: [  0.375000000000000,  0.400215250000000,  0.525215250000000 ]    mass: 132.905452  - symbol: Cs # 30    coordinates: [  0.150215250000000,  0.625000000000000,  0.025215250000000 ]    mass: 132.905452  - symbol: Cs # 31    coordinates: [  0.375000000000000,  0.849784750000000,  0.974784750000000 ]    mass: 132.905452  - symbol: Cs # 32    coordinates: [  0.599784750000000,  0.625000000000000,  0.474784750000000 ]    mass: 132.905452  - symbol: Cs # 33    coordinates: [  0.875000000000000,  0.849784750000000,  0.474784750000000 ]    mass: 132.905452  - symbol: Cs # 34    coordinates: [  0.599784750000000,  0.125000000000000,  0.974784750000000 ]    mass: 132.905452  - symbol: Bi # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095740397232174,     0.047644379999767 ] # a*  - [     0.095740397232174,     0.000000000000000,     0.047644379999767 ] # b*  - [     0.095740397232174,     0.095740397232174,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.444911749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.444911749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.988834359999998 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.241795880000000,  0.994861430000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.758204120000000,  0.500000000000000,  0.005138570000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.871541200000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.121541200000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.878458800000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.628458800000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.114387280000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.864387280000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.635612720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.885612720000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.000000000000000,  0.769994120000000,  0.000565050000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.730005880000000,  0.000000000000000,  0.750565050000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.241795880000000,  0.500000000000000,  0.005138570000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.500000000000000,  0.230005880000000,  0.749434950000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.769994120000000,  0.749434950000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.769994120000000,  0.000000000000000,  0.999434950000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.230005880000000,  0.000000000000000,  0.999434950000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.230005880000000,  0.000565050000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.269994120000000,  0.000000000000000,  0.750565050000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.258204120000000,  0.500000000000000,  0.744861430000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.741795880000000,  0.500000000000000,  0.744861430000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.758204120000000,  0.755138570000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.241795880000000,  0.755138570000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.758204120000000,  0.994861430000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.741795880000000,  0.494861430000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.258204120000000,  0.000000000000000,  0.505138570000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.371541200000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.621541200000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.378458800000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.128458800000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.614387280000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.364387280000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.135612720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.385612720000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.269994120000000,  0.500565050000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.230005880000000,  0.500000000000000,  0.250565050000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 37    coordinates: [  0.741795880000000,  0.000000000000000,  0.505138570000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.730005880000000,  0.249434950000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.269994120000000,  0.249434950000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 40    coordinates: [  0.269994120000000,  0.500000000000000,  0.499434950000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 41    coordinates: [  0.730005880000000,  0.500000000000000,  0.499434950000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 42    coordinates: [  0.500000000000000,  0.730005880000000,  0.500565050000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 43    coordinates: [  0.769994120000000,  0.500000000000000,  0.250565050000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 44    coordinates: [  0.758204120000000,  0.000000000000000,  0.244861430000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 45    coordinates: [  0.241795880000000,  0.000000000000000,  0.244861430000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 46    coordinates: [  0.500000000000000,  0.258204120000000,  0.255138570000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.741795880000000,  0.255138570000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 48    coordinates: [  0.000000000000000,  0.258204120000000,  0.494861430000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Sb # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Cs # 53    coordinates: [  0.275215250000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 54    coordinates: [  0.250000000000000,  0.275215250000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 54  - symbol: Cs # 55    coordinates: [  0.275215250000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 56    coordinates: [  0.750000000000000,  0.275215250000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 56  - symbol: Cs # 57    coordinates: [  0.724784750000000,  0.250000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 58    coordinates: [  0.750000000000000,  0.724784750000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 58  - symbol: Cs # 59    coordinates: [  0.724784750000000,  0.750000000000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 59  - symbol: Cs # 60    coordinates: [  0.250000000000000,  0.724784750000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 60  - symbol: Cs # 61    coordinates: [  0.775215250000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 62    coordinates: [  0.750000000000000,  0.775215250000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 54  - symbol: Cs # 63    coordinates: [  0.775215250000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 64    coordinates: [  0.250000000000000,  0.775215250000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 56  - symbol: Cs # 65    coordinates: [  0.224784750000000,  0.750000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 66    coordinates: [  0.250000000000000,  0.224784750000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 58  - symbol: Cs # 67    coordinates: [  0.224784750000000,  0.250000000000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 59  - symbol: Cs # 68    coordinates: [  0.750000000000000,  0.224784750000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 60  - symbol: Bi # 69    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 69  - symbol: Bi # 70    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 69  - symbol: Bi # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 70supercell:  lattice:  - [    10.444911749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.444911749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.988834359999998 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.241795880000000,  0.994861430000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.758204120000000,  0.500000000000000,  0.005138570000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.871541200000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.121541200000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.878458800000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.628458800000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.114387280000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.864387280000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.635612720000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.885612720000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.000000000000000,  0.769994120000000,  0.000565050000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.730005880000000,  0.000000000000000,  0.750565050000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.241795880000000,  0.500000000000000,  0.005138570000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.500000000000000,  0.230005880000000,  0.749434950000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.769994120000000,  0.749434950000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.769994120000000,  0.000000000000000,  0.999434950000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.230005880000000,  0.000000000000000,  0.999434950000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.230005880000000,  0.000565050000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.269994120000000,  0.000000000000000,  0.750565050000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.258204120000000,  0.500000000000000,  0.744861430000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.741795880000000,  0.500000000000000,  0.744861430000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.758204120000000,  0.755138570000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.241795880000000,  0.755138570000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.758204120000000,  0.994861430000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.741795880000000,  0.494861430000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.258204120000000,  0.000000000000000,  0.505138570000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.371541200000000 ]    mass: 35.453000    reduced_to: 3  - 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