# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de1a0bf6-2d1a-4977-a316-19efae6364e0/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 CsBr2F / P4/mmm (123) / materials id 28650](https://mdr.nims.go.jp/datasets/8c1eb844-541c-43d5-a1d7-3247c3c8bc9b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.252124030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.252124030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.195572780000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.334496670000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.665503330000000 ]    mass: 79.904000  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.235176583031140,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.235176583031140,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.138974343054313 ] # c*unit_cell:  lattice:  - [     4.252124030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.252124030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.195572780000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.334496670000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.665503330000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 4supercell:  lattice:  - [    17.008496120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.008496120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.391145560000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.375000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.625000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.875000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.125000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.375000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.625000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.875000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.375000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.125000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.375000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.625000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.375000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.625000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.875000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.375000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.625000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.875000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.125000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.375000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.625000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.125000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 30    coordinates: [  0.375000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 31    coordinates: [  0.625000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 32    coordinates: [  0.875000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: Br # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.375000000000000,  0.125000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.625000000000000,  0.125000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.875000000000000,  0.125000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.375000000000000,  0.375000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.625000000000000,  0.375000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.875000000000000,  0.375000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.125000000000000,  0.625000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.375000000000000,  0.625000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 45    coordinates: [  0.125000000000000,  0.875000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 46    coordinates: [  0.375000000000000,  0.875000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 47    coordinates: [  0.625000000000000,  0.875000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 48    coordinates: [  0.875000000000000,  0.875000000000000,  0.167248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.375000000000000,  0.125000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 51    coordinates: [  0.625000000000000,  0.125000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 52    coordinates: [  0.875000000000000,  0.125000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 54    coordinates: [  0.375000000000000,  0.375000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 56    coordinates: [  0.875000000000000,  0.375000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 57    coordinates: [  0.125000000000000,  0.625000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.375000000000000,  0.625000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 59    coordinates: [  0.625000000000000,  0.625000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 61    coordinates: [  0.125000000000000,  0.875000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.375000000000000,  0.875000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 63    coordinates: [  0.625000000000000,  0.875000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.667248335000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.625000000000000,  0.125000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.875000000000000,  0.125000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 70    coordinates: [  0.375000000000000,  0.375000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 71    coordinates: [  0.625000000000000,  0.375000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 72    coordinates: [  0.875000000000000,  0.375000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 73    coordinates: [  0.125000000000000,  0.625000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 74    coordinates: [  0.375000000000000,  0.625000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 75    coordinates: [  0.625000000000000,  0.625000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 77    coordinates: [  0.125000000000000,  0.875000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 78    coordinates: [  0.375000000000000,  0.875000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 80    coordinates: [  0.875000000000000,  0.875000000000000,  0.332751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 82    coordinates: [  0.375000000000000,  0.125000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 83    coordinates: [  0.625000000000000,  0.125000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 84    coordinates: [  0.875000000000000,  0.125000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 85    coordinates: [  0.125000000000000,  0.375000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 86    coordinates: [  0.375000000000000,  0.375000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 87    coordinates: [  0.625000000000000,  0.375000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 88    coordinates: [  0.875000000000000,  0.375000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 89    coordinates: [  0.125000000000000,  0.625000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 90    coordinates: [  0.375000000000000,  0.625000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 91    coordinates: [  0.625000000000000,  0.625000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 92    coordinates: [  0.875000000000000,  0.625000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 93    coordinates: [  0.125000000000000,  0.875000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 94    coordinates: [  0.375000000000000,  0.875000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 95    coordinates: [  0.625000000000000,  0.875000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.832751665000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Cs # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 98    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 100    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 102    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 103    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 104    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 105    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 106    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 107    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 109    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 110    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 111    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 114    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 115    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 116    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 117    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 118    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 119    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 120    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 121    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 122    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 123    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 125    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 126    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 127    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 97born_effective_charge:- # 1 (F)  - [ -0.916188300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.916188300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.475794380000000 ]- # 2 (Br)  - [ -0.285268320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.285268320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.703608490000000 ]- # 3 (Br)  - [ -0.285268320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.285268320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.703608490000000 ]- # 4 (Cs)  - 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