# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0068300e-ca64-4334-b31b-3d7a22bcaa09/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 CsBrO4 / I4_1/amd (141) / materials id 29577](https://mdr.nims.go.jp/datasets/c2fea200-58c3-4900-810e-77796b4fef4d)

## 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:  - [    -2.854405670000000,     2.854405670000000,     7.372535245000000 ] # a  - [     2.854405670000000,    -2.854405670000000,     7.372535245000000 ] # b  - [     2.854405670000000,     2.854405670000000,    -7.372535245000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.674087540000000,  0.437062140000000,  0.237025400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.187062140000000,  0.924087540000000,  0.737025400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.187062140000000,  0.450036740000000,  0.262974600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.200036740000000,  0.437062140000000,  0.762974600000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.549963260000000,  0.812937860000000,  0.737025400000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.562937860000000,  0.799963260000000,  0.237025400000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.562937860000000,  0.325912460000000,  0.762974600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.075912460000000,  0.812937860000000,  0.262974600000000 ]    mass: 15.999400  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.175167813480415,     0.067819275647288 ] # a*  - [     0.175167813480415,     0.000000000000000,     0.067819275647288 ] # b*  - [     0.175167813480415,     0.175167813480415,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.708811340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.708811340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.745070490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.237025400000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.737025400000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.262974600000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.762974600000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.237025400000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.237025400000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.762974600000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.762974600000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.737025400000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.237025400000000,  0.500000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.762974600000000,  0.500000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.262974600000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.737025400000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.737025400000000,  0.500000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.262974600000000,  0.500000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.262974600000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Br # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Cs # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 22  - symbol: Cs # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 22supercell:  lattice:  - [    11.417622679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.417622679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.745070490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.118512700000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.118512700000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.618512700000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.618512700000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.368512700000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.868512700000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.368512700000000,  0.500000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.868512700000000,  0.500000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.131487300000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.631487300000000,  0.000000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.131487300000000,  0.500000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.631487300000000,  0.500000000000000,  0.187062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.381487300000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.381487300000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.881487300000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.881487300000000,  0.437062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.118512700000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.118512700000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.618512700000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.618512700000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.118512700000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.618512700000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.118512700000000,  0.500000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.618512700000000,  0.500000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.381487300000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.881487300000000,  0.000000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.381487300000000,  0.500000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.881487300000000,  0.500000000000000,  0.562937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.381487300000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.381487300000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.881487300000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.881487300000000,  0.312937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.368512700000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.368512700000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.868512700000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.868512700000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.118512700000000,  0.250000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.618512700000000,  0.250000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.118512700000000,  0.750000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.618512700000000,  0.750000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.381487300000000,  0.250000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.881487300000000,  0.250000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.381487300000000,  0.750000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.881487300000000,  0.750000000000000,  0.687062140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.131487300000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.131487300000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.250000000000000,  0.631487300000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.631487300000000,  0.937062140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.368512700000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.368512700000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.868512700000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.868512700000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.368512700000000,  0.250000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.868512700000000,  0.250000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.368512700000000,  0.750000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.868512700000000,  0.750000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.131487300000000,  0.250000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.631487300000000,  0.250000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.131487300000000,  0.750000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.631487300000000,  0.750000000000000,  0.062937860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.131487300000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.131487300000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.631487300000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.631487300000000,  0.812937860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: Br # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Cs # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 81  - symbol: Cs # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 85displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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