# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aebba523-ced9-42b0-ad72-db7e8bd2ff45/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 CsReO4 / I4_1/amd (141) / materials id 505130](https://mdr.nims.go.jp/datasets/6c14f55b-fa1b-4f7b-886d-6c1d0607d199)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.954235785000000,     2.954235785000000,     7.319209840000000 ] # a  - [     2.954235785000000,    -2.954235785000000,     7.319209840000000 ] # b  - [     2.954235785000000,     2.954235785000000,    -7.319209840000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000  - symbol: Re # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 186.207000  - symbol: Cs # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: O  # 5    coordinates: [  0.075794030000000,  0.818217960000000,  0.257576070000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.568217960000000,  0.810641890000000,  0.242423930000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.568217960000000,  0.325794030000000,  0.757576070000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.674205970000000,  0.431782040000000,  0.242423930000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.189358110000000,  0.431782040000000,  0.757576070000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.181782040000000,  0.439358110000000,  0.257576070000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.181782040000000,  0.924205970000000,  0.742423930000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.560641890000000,  0.818217960000000,  0.742423930000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.169248508375238,     0.068313385041574 ] # a*  - [     0.169248508375238,     0.000000000000000,     0.068313385041574 ] # b*  - [     0.169248508375238,     0.169248508375238,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.908471570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.908471570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.638419680000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 2  - symbol: Re # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.757576070000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.242423930000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.757576070000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.242423930000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.757576070000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.257576070000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.742423930000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.242423930000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.257576070000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.742423930000000,  0.500000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.257576070000000,  0.500000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.742423930000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.257576070000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.757576070000000,  0.500000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.242423930000000,  0.500000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.742423930000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [    11.816943139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.816943139999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.638419680000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Cs # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.378788035000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.378788035000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.878788035000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.878788035000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.121211965000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.621211965000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.121211965000000,  0.500000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.621211965000000,  0.500000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.378788035000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.878788035000000,  0.000000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.378788035000000,  0.500000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.878788035000000,  0.500000000000000,  0.568217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.121211965000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.121211965000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.621211965000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.621211965000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.378788035000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.378788035000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.878788035000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.878788035000000,  0.431782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.128788035000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.628788035000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.128788035000000,  0.500000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.628788035000000,  0.500000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.371211965000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.871211965000000,  0.000000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.371211965000000,  0.500000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.871211965000000,  0.500000000000000,  0.181782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.250000000000000,  0.121211965000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.121211965000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.621211965000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.621211965000000,  0.318217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.128788035000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.128788035000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.628788035000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.628788035000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 69    coordinates: [  0.371211965000000,  0.250000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.871211965000000,  0.250000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.371211965000000,  0.750000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 72    coordinates: [  0.871211965000000,  0.750000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.128788035000000,  0.250000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.628788035000000,  0.250000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 75    coordinates: [  0.128788035000000,  0.750000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 76    coordinates: [  0.628788035000000,  0.750000000000000,  0.068217960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 77    coordinates: [  0.250000000000000,  0.371211965000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 78    coordinates: [  0.750000000000000,  0.371211965000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 79    coordinates: [  0.250000000000000,  0.871211965000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.871211965000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.128788035000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.750000000000000,  0.128788035000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 83    coordinates: [  0.250000000000000,  0.628788035000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.628788035000000,  0.931782040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 85    coordinates: [  0.378788035000000,  0.250000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 86    coordinates: [  0.878788035000000,  0.250000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 87    coordinates: [  0.378788035000000,  0.750000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 88    coordinates: [  0.878788035000000,  0.750000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 89    coordinates: [  0.121211965000000,  0.250000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.621211965000000,  0.250000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 91    coordinates: [  0.121211965000000,  0.750000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 92    coordinates: [  0.621211965000000,  0.750000000000000,  0.681782040000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.371211965000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 94    coordinates: [  0.500000000000000,  0.371211965000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 95    coordinates: [  0.000000000000000,  0.871211965000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.871211965000000,  0.818217960000000 ]    mass: 15.999400    reduced_to: 61displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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