# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4da4dcd5-0cc3-4889-bab5-5770f40d5636/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 KRb3CdCl6 / R-3c (167) / materials id 570158](https://mdr.nims.go.jp/datasets/088cb786-8134-4297-9b5a-f194fb5c5a07)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.212567143333339,     3.586827313333329,     5.033871593333328 ] # a  - [    -6.212567146666660,     3.586827313333329,     5.033871593333328 ] # b  - [     0.000000003333340,    -7.173654626666670,     5.033871593333328 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 39.098300  - symbol: Rb # 3    coordinates: [  0.374908460000000,  0.750000000000001,  0.125091550000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.125091550000000,  0.374908460000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.125091550000001,  0.374908460000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.625091540000000,  0.250000000000002,  0.874908450000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.874908450000002,  0.625091540000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.874908450000000,  0.625091540000002,  0.250000000000000 ]    mass: 85.467800  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 112.411000  - symbol: Cl # 11    coordinates: [  0.944892690000000,  0.286844830000001,  0.075602210000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.075602210000000,  0.944892690000001,  0.286844830000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.286844830000000,  0.075602210000001,  0.944892690000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.575602200000000,  0.786844830000002,  0.444892680000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.786844830000000,  0.444892680000002,  0.575602200000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.444892680000000,  0.575602200000002,  0.786844830000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.213155170000000,  0.555107320000001,  0.424397800000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.424397800000000,  0.213155170000001,  0.555107320000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.555107320000000,  0.424397800000001,  0.213155170000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.924397790000000,  0.055107310000002,  0.713155170000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.055107310000000,  0.713155170000002,  0.924397790000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.713155170000000,  0.924397790000002,  0.055107310000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.080482027530666,     0.046466320299629,     0.066218084262377 ] # a*  - [    -0.080482027530666,     0.046466320224835,     0.066218084262377 ] # b*  - [     0.000000000000000,    -0.092932640524463,     0.066218084262377 ] # c*unit_cell:  lattice:  - [    12.425134290000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.212567150000000,    10.760481940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.101614780000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.958241790000000,  0.291575120000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.708424880000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.041758210000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.041758210000000,  0.708424880000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.666666670000000,  0.958241790000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.291575120000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.624908460000000,  0.624908460000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 14    coordinates: [  0.375091540000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.375091540000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.708424880000000,  0.041758210000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 17    coordinates: [  0.333333330000000,  0.291575120000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 18    coordinates: [  0.958241790000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 19    coordinates: [  0.291575120000000,  0.958241790000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.041758210000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 21    coordinates: [  0.666666670000000,  0.708424880000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 22    coordinates: [  0.375091540000000,  0.375091540000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.624908460000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 24    coordinates: [  0.624908460000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Cd # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cl # 31    coordinates: [  0.509112780000000,  0.360177700000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.639822300000000,  0.148935080000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.851064920000000,  0.490887220000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.973155630000000,  0.157553890000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.184398260000000,  0.026844370000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.842446110000000,  0.815601740000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.815601740000000,  0.973155630000000,  0.397553430000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.026844370000000,  0.842446110000000,  0.397553430000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.157553890000000,  0.184398260000000,  0.397553430000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.360177700000000,  0.851064920000000,  0.564220090000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.490887220000000,  0.639822300000000,  0.564220090000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.148935080000000,  0.509112780000000,  0.564220090000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.175779440000000,  0.693511030000000,  0.769113240000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 44    coordinates: [  0.306488970000000,  0.482268410000000,  0.769113240000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 45    coordinates: [  0.517731590000000,  0.824220560000000,  0.769113240000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 46    coordinates: [  0.639822300000000,  0.490887220000000,  0.935779910000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 47    coordinates: [  0.851064920000000,  0.360177700000000,  0.935779910000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 48    coordinates: [  0.509112780000000,  0.148935080000000,  0.935779910000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 49    coordinates: [  0.482268410000000,  0.306488970000000,  0.730886760000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 50    coordinates: [  0.693511030000000,  0.175779440000000,  0.730886760000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 51    coordinates: [  0.824220560000000,  0.517731590000000,  0.730886760000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 52    coordinates: [  0.026844370000000,  0.184398260000000,  0.897553430000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 53    coordinates: [  0.157553890000000,  0.973155630000000,  0.897553430000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 54    coordinates: [  0.815601740000000,  0.842446110000000,  0.897553430000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 55    coordinates: [  0.842446110000000,  0.026844370000000,  0.102446570000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 56    coordinates: [  0.973155630000000,  0.815601740000000,  0.102446570000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 57    coordinates: [  0.184398260000000,  0.157553890000000,  0.102446570000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 58    coordinates: [  0.306488970000000,  0.824220560000000,  0.269113240000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 59    coordinates: [  0.517731590000000,  0.693511030000000,  0.269113240000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 60    coordinates: [  0.175779440000000,  0.482268410000000,  0.269113240000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 61    coordinates: [  0.148935080000000,  0.639822300000000,  0.064220090000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 62    coordinates: [  0.360177700000000,  0.509112780000000,  0.064220090000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 63    coordinates: [  0.490887220000000,  0.851064920000000,  0.064220090000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 64    coordinates: [  0.693511030000000,  0.517731590000000,  0.230886760000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 65    coordinates: [  0.824220560000000,  0.306488970000000,  0.230886760000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 66    coordinates: [  0.482268410000000,  0.175779440000000,  0.230886760000000 ]    mass: 35.453000    reduced_to: 42supercell:  lattice:  - [    12.425134290000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.212567150000000,    10.760481940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.101614780000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.958241790000000,  0.291575120000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.708424880000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.041758210000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.041758210000000,  0.708424880000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.666666670000000,  0.958241790000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.291575120000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.624908460000000,  0.624908460000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 14    coordinates: [  0.375091540000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.375091540000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.708424880000000,  0.041758210000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 17    coordinates: [  0.333333330000000,  0.291575120000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 18    coordinates: [  0.958241790000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 19    coordinates: [  0.291575120000000,  0.958241790000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.041758210000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 21    coordinates: [  0.666666670000000,  0.708424880000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 22    coordinates: [  0.375091540000000,  0.375091540000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.624908460000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 24    coordinates: [  0.624908460000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Cd # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cl # 31    coordinates: [  0.509112780000000,  0.360177700000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.639822300000000,  0.148935080000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.851064920000000,  0.490887220000000,  0.435779910000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.973155630000000,  0.157553890000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.184398260000000,  0.026844370000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.842446110000000,  0.815601740000000,  0.602446570000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.815601740000000,  0.973155630000000,  0.397553430000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.026844370000000,  0.842446110000000,  0.397553430000000 ]    mass: 35.453000    reduced_to: 38  - 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