# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7e8213e-dbf6-406b-bc28-6db4a0351c29/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 Cs2NaAl3F12 / R-3m (166) / materials id 12309](https://mdr.nims.go.jp/datasets/44ecd161-94c3-4617-8b9f-f8f2e8a6db96)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     3.526787533333336,     2.036191726666664,     6.052383199999993 ] # a  - [    -3.526787526666663,     2.036191726666664,     6.052383199999993 ] # b  - [    -0.000000006666663,    -4.072383453333335,     6.052383199999993 ] # c  points:  - symbol: F  # 1    coordinates: [  0.383553250000000,  0.912517310000000,  0.912517310000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.912517310000000,  0.383553250000000,  0.912517310000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.912517310000000,  0.912517310000000,  0.383553250000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.087482700000000,  0.087482690000001,  0.616446760000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.616446760000000,  0.087482690000001,  0.087482700000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.087482700000000,  0.616446750000001,  0.087482700000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.702909090000000,  0.079050760000000,  0.702909090000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.079050770000000,  0.702909080000000,  0.702909090000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.702909090000000,  0.702909080000000,  0.079050770000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.297090910000000,  0.297090910000001,  0.920949230000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.297090910000000,  0.920949230000001,  0.297090910000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.920949230000000,  0.297090910000000,  0.297090910000000 ]    mass: 18.998403  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.500000010000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  1.000000000000000,  0.000000010000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Cs # 17    coordinates: [  0.377852650000000,  0.377852660000000,  0.377852650000000 ]    mass: 132.905452  - symbol: Cs # 18    coordinates: [  0.622147340000000,  0.622147350000001,  0.622147340000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.141772078909443,     0.081852147816617,     0.055074723843218 ] # a*  - [    -0.141772078909443,     0.081852148280791,     0.055074723843218 ] # b*  - [    -0.000000000000000,    -0.163704296097408,     0.055074723843218 ] # c*unit_cell:  lattice:  - [     7.053575060000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.526787520000000,     6.108575180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.157149600000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.314023960000000,  0.157011980000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.842988020000000,  0.157011980000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.842988020000000,  0.685976040000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.823678650000000,  0.647357290000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.352642710000000,  0.176321350000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.823678650000000,  0.176321350000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.541286110000000,  0.458713890000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.917427790000000,  0.458713890000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.541286110000000,  0.082572210000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.125380560000000,  0.250761120000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.125380560000000,  0.874619440000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.749238880000000,  0.874619440000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.980690630000000,  0.490345310000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.509654690000000,  0.490345310000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.509654690000000,  0.019309370000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.490345310000000,  0.980690630000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.019309370000000,  0.509654690000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.490345310000000,  0.509654690000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.207952770000000,  0.792047230000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.584094450000000,  0.792047230000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.207952770000000,  0.415905550000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.792047230000000,  0.584094450000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.792047230000000,  0.207952770000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.415905550000000,  0.207952770000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.647357290000000,  0.823678650000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.176321350000000,  0.823678650000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.176321350000000,  0.352642710000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.157011980000000,  0.314023960000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.685976040000000,  0.842988020000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.157011980000000,  0.842988020000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.874619440000000,  0.125380560000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.250761120000000,  0.125380560000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.874619440000000,  0.749238880000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.458713890000000,  0.917427790000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.458713890000000,  0.541286110000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.082572210000000,  0.541286110000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Al # 40    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 46    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 47    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 48    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Cs # 49    coordinates: [  0.333333330000000,  0.666666670000000,  0.044519320000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.288814010000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.377852650000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.622147350000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.711185990000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.955480680000000 ]    mass: 132.905452    reduced_to: 50supercell:  lattice:  - [     7.053575060000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.526787520000000,     6.108575180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.157149600000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.314023960000000,  0.157011980000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.842988020000000,  0.157011980000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.842988020000000,  0.685976040000000,  0.069529290000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.823678650000000,  0.647357290000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.352642710000000,  0.176321350000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.823678650000000,  0.176321350000000,  0.263804050000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.541286110000000,  0.458713890000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.917427790000000,  0.458713890000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.541286110000000,  0.082572210000000,  0.161622980000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.125380560000000,  0.250761120000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.125380560000000,  0.874619440000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.749238880000000,  0.874619440000000,  0.171710350000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.980690630000000,  0.490345310000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.509654690000000,  0.490345310000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.509654690000000,  0.019309370000000,  0.402862620000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.490345310000000,  0.980690630000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.019309370000000,  0.509654690000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.490345310000000,  0.509654690000000,  0.597137380000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.207952770000000,  0.792047230000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.584094450000000,  0.792047230000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.207952770000000,  0.415905550000000,  0.494956310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.792047230000000,  0.584094450000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.792047230000000,  0.207952770000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.415905550000000,  0.207952770000000,  0.505043690000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.647357290000000,  0.823678650000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.176321350000000,  0.823678650000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.176321350000000,  0.352642710000000,  0.736195950000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.157011980000000,  0.314023960000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.685976040000000,  0.842988020000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.157011980000000,  0.842988020000000,  0.930470710000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.874619440000000,  0.125380560000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.250761120000000,  0.125380560000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.874619440000000,  0.749238880000000,  0.828289650000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.458713890000000,  0.917427790000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.458713890000000,  0.541286110000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.082572210000000,  0.541286110000000,  0.838377020000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Al # 40    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 46    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 47    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 48    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Cs # 49    coordinates: [  0.333333330000000,  0.666666670000000,  0.044519320000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.288814010000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.377852650000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.622147350000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.711185990000000 ]    mass: 132.905452    reduced_to: 49  - 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