# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1c8253f-48b6-468f-89f1-6164e7dcc0de/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 Rb4CdCl6 / R-3c (167) / materials id 22930](https://mdr.nims.go.jp/datasets/2b0437b6-a613-4424-a685-97abd2571bb1)

## 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:  - [     6.195635180000005,     3.577051636666663,     5.182355139999994 ] # a  - [    -6.195635179999993,     3.577051636666663,     5.182355139999994 ] # b  - [     0.000000000000007,    -7.154103273333337,     5.182355139999994 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.214748240000000,  0.560693180000000,  0.429588060000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.429588060000000,  0.214748250000000,  0.560693170000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.560693170000000,  0.429588070000000,  0.214748240000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.285251750000000,  0.070411930000000,  0.939306820000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.939306820000000,  0.285251750000000,  0.070411930000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.070411930000000,  0.939306820000000,  0.285251750000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.785251750000000,  0.439306830000001,  0.570411930000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.570411930000000,  0.785251760000001,  0.439306820000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.439306820000000,  0.570411940000001,  0.785251750000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.714748250000000,  0.929588060000001,  0.060693180000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.929588070000000,  0.060693170000001,  0.714748250000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.060693180000000,  0.714748240000000,  0.929588070000000 ]    mass: 35.453000  - symbol: Rb # 13    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.624791590000000,  0.250000000000001,  0.875208410000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.875208410000000,  0.624791590000001,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.250000000000000,  0.875208410000001,  0.624791590000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.375208400000000,  0.750000000000000,  0.124791590000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.124791590000000,  0.375208400000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.124791590000000,  0.375208400000000 ]    mass: 85.467800  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.080701975741574,     0.046593307448583,     0.064320820231038 ] # a*  - [    -0.080701975741574,     0.046593307448583,     0.064320820231038 ] # b*  - [     0.000000000000000,    -0.093186614897166,     0.064320820231038 ] # c*unit_cell:  lattice:  - [    12.391270360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.195635180000000,    10.731154910000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.547065419999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.146405080000000,  0.638755100000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.361244900000000,  0.507649990000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.492350010000000,  0.853594920000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.186928250000000,  0.159016680000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.840983320000000,  0.027911570000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.972088430000000,  0.813071750000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.520261580000000,  0.694578240000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.305421760000000,  0.825683350000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.174316650000000,  0.479738420000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.479738420000000,  0.174316650000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.694578240000000,  0.520261580000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.825683350000000,  0.305421760000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.813071750000000,  0.972088430000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.027911570000000,  0.840983320000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.159016680000000,  0.186928250000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.853594920000000,  0.492350010000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.507649990000000,  0.361244900000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.638755100000000,  0.146405080000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.186928250000000,  0.027911570000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.972088430000000,  0.159016680000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.840983320000000,  0.813071750000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.146405080000000,  0.507649990000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.361244900000000,  0.853594920000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.492350010000000,  0.638755100000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.479738420000000,  0.305421760000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.694578240000000,  0.174316650000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.825683350000000,  0.520261580000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.520261580000000,  0.825683350000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 29    coordinates: [  0.174316650000000,  0.694578240000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.305421760000000,  0.479738420000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 31    coordinates: [  0.853594920000000,  0.361244900000000,  0.931656840000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.638755100000000,  0.492350010000000,  0.931656840000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.507649990000000,  0.146405080000000,  0.931656840000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.813071750000000,  0.840983320000000,  0.901676500000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.027911570000000,  0.186928250000000,  0.901676500000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.159016680000000,  0.972088430000000,  0.901676500000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Rb # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.374791590000000,  0.374791590000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.625208410000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.625208410000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.291875070000000,  0.958541740000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.041458260000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.666666670000000,  0.708124930000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.041458260000000,  0.708124930000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.291875070000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 49    coordinates: [  0.666666670000000,  0.958541740000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.958541740000000,  0.291875070000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.708124930000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.333333330000000,  0.041458260000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 55    coordinates: [  0.708124930000000,  0.041458260000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 56    coordinates: [  0.958541740000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 57    coordinates: [  0.333333330000000,  0.291875070000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 58    coordinates: [  0.625208410000000,  0.625208410000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 59    coordinates: [  0.374791590000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 60    coordinates: [  0.000000000000000,  0.374791590000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Cd # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 62supercell:  lattice:  - [    12.391270360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.195635180000000,    10.731154910000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.547065419999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.146405080000000,  0.638755100000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.361244900000000,  0.507649990000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.492350010000000,  0.853594920000000,  0.068343160000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.186928250000000,  0.159016680000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.840983320000000,  0.027911570000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.972088430000000,  0.813071750000000,  0.098323500000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.520261580000000,  0.694578240000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.305421760000000,  0.825683350000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.174316650000000,  0.479738420000000,  0.264990170000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.479738420000000,  0.174316650000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.694578240000000,  0.520261580000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.825683350000000,  0.305421760000000,  0.235009830000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.813071750000000,  0.972088430000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.027911570000000,  0.840983320000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.159016680000000,  0.186928250000000,  0.401676500000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.853594920000000,  0.492350010000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.507649990000000,  0.361244900000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.638755100000000,  0.146405080000000,  0.431656840000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.186928250000000,  0.027911570000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.972088430000000,  0.159016680000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.840983320000000,  0.813071750000000,  0.598323500000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.146405080000000,  0.507649990000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.361244900000000,  0.853594920000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.492350010000000,  0.638755100000000,  0.568343160000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.479738420000000,  0.305421760000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.694578240000000,  0.174316650000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.825683350000000,  0.520261580000000,  0.735009830000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.520261580000000,  0.825683350000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 29    coordinates: [  0.174316650000000,  0.694578240000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.305421760000000,  0.479738420000000,  0.764990170000000 ]    mass: 35.453000    reduced_to: 6  - 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symbol: Rb # 39    coordinates: [  0.374791590000000,  0.374791590000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.625208410000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.625208410000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.291875070000000,  0.958541740000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.041458260000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.666666670000000,  0.708124930000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 38  - 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