# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6436491e-51c5-49e4-80f2-2a35d88cda92/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 Ba3NaRuO6 / R-3c (167) / materials id 9745](https://mdr.nims.go.jp/datasets/86e119c7-d8a0-4c35-b296-fefb10cb7fde)

## 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:  - [     5.037828523333338,     2.908591656666664,     3.949979779999996 ] # a  - [    -5.037828526666662,     2.908591656666664,     3.949979779999996 ] # b  - [     0.000000003333338,    -5.817183313333336,     3.949979779999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.764287860000000,  0.447870010000003,  0.582475810000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.447870000000000,  0.582475820000003,  0.764287860000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.582475810000000,  0.764287870000003,  0.447870000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.917524180000000,  0.052129990000003,  0.735712140000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.052130000000000,  0.735712130000003,  0.917524180000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.735712140000000,  0.917524170000003,  0.052130000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.235712140000000,  0.552129980000002,  0.417524180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.552129990000000,  0.417524170000002,  0.235712140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.417524180000000,  0.235712130000002,  0.552129990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.082475820000000,  0.947870020000002,  0.264287860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.264287860000000,  0.082475830000002,  0.947870010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.947870010000000,  0.264287870000002,  0.082475820000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Ru # 15    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 101.070000  - symbol: Ru # 16    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 101.070000  - symbol: Ba # 17    coordinates: [  0.750000000000000,  0.107027260000002,  0.392972740000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.107027260000000,  0.392972740000002,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.250000000000000,  0.892972740000003,  0.607027270000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.892972740000000,  0.607027270000003,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 21    coordinates: [  0.392972740000000,  0.750000000000002,  0.107027260000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.607027270000000,  0.250000000000003,  0.892972740000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.099249110508381,     0.057301500693668,     0.084388617638274 ] # a*  - [    -0.099249110508381,     0.057301500579926,     0.084388617638274 ] # b*  - [     0.000000000000000,    -0.114603001273593,     0.084388617638274 ] # c*unit_cell:  lattice:  - [    10.075657050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.037828530000000,     8.725774970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.849939340000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.832743300000000,  0.349068750000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.516325440000000,  0.167256700000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.650931250000000,  0.483674560000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.015735410000000,  0.166076630000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.150341230000000,  0.984264590000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.833923370000000,  0.849658770000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500590040000000,  0.317597920000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.817007890000000,  0.499409960000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.682402080000000,  0.182992110000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.317597920000000,  0.500590040000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.499409960000000,  0.817007890000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.182992110000000,  0.682402080000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.499409960000000,  0.682402080000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.182992110000000,  0.500590040000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.317597920000000,  0.817007890000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.682402080000000,  0.499409960000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.817007890000000,  0.317597920000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.500590040000000,  0.182992110000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.167256700000000,  0.650931250000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.483674560000000,  0.832743300000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.349068750000000,  0.516325440000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.984264590000000,  0.833923370000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.166076630000000,  0.150341230000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.849658770000000,  0.015735410000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.166076630000000,  0.015735410000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.849658770000000,  0.833923370000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.984264590000000,  0.150341230000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.349068750000000,  0.832743300000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.483674560000000,  0.650931250000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.167256700000000,  0.516325440000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.833923370000000,  0.984264590000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.150341230000000,  0.166076630000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.015735410000000,  0.849658770000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.650931250000000,  0.167256700000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.832743300000000,  0.483674560000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.516325440000000,  0.349068750000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Ru # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 101.070000    reduced_to: 43  - symbol: Ru # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 101.070000    reduced_to: 44  - symbol: Ru # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 101.070000    reduced_to: 43  - symbol: Ru # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 101.070000    reduced_to: 44  - symbol: Ru # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 43  - symbol: Ru # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 44  - symbol: Ba # 49    coordinates: [  0.000000000000000,  0.357027260000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.357027260000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 50  - symbol: Ba # 51    coordinates: [  0.333333330000000,  0.309639400000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 52    coordinates: [  0.976306070000000,  0.666666670000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 53    coordinates: [  0.642972740000000,  0.642972740000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.690360600000000,  0.023693930000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.666666670000000,  0.690360600000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 56    coordinates: [  0.023693930000000,  0.333333330000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 50  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.642972740000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 58    coordinates: [  0.642972740000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 59    coordinates: [  0.309639400000000,  0.976306070000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 60    coordinates: [  0.357027260000000,  0.357027260000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 61    coordinates: [  0.333333330000000,  0.023693930000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 62    coordinates: [  0.690360600000000,  0.666666670000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 50  - symbol: Ba # 63    coordinates: [  0.666666670000000,  0.976306070000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 64    coordinates: [  0.309639400000000,  0.333333330000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 65    coordinates: [  0.976306070000000,  0.309639400000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 66    coordinates: [  0.023693930000000,  0.690360600000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 54supercell:  lattice:  - [    10.075657050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.037828530000000,     8.725774970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.849939340000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.832743300000000,  0.349068750000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.516325440000000,  0.167256700000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.650931250000000,  0.483674560000000,  0.931544560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.015735410000000,  0.166076630000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.150341230000000,  0.984264590000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.833923370000000,  0.849658770000000,  0.901788770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500590040000000,  0.317597920000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.817007890000000,  0.499409960000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.682402080000000,  0.182992110000000,  0.735122100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.317597920000000,  0.500590040000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.499409960000000,  0.817007890000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.182992110000000,  0.682402080000000,  0.764877900000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.499409960000000,  0.682402080000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.182992110000000,  0.500590040000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.317597920000000,  0.817007890000000,  0.264877900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.682402080000000,  0.499409960000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.817007890000000,  0.317597920000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.500590040000000,  0.182992110000000,  0.235122100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.167256700000000,  0.650931250000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.483674560000000,  0.832743300000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.349068750000000,  0.516325440000000,  0.068455440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.984264590000000,  0.833923370000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.166076630000000,  0.150341230000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.849658770000000,  0.015735410000000,  0.098211230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.166076630000000,  0.015735410000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.849658770000000,  0.833923370000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.984264590000000,  0.150341230000000,  0.598211230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.349068750000000,  0.832743300000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.483674560000000,  0.650931250000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.167256700000000,  0.516325440000000,  0.568455440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.833923370000000,  0.984264590000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.150341230000000,  0.166076630000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.015735410000000,  0.849658770000000,  0.401788770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.650931250000000,  0.167256700000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.832743300000000,  0.483674560000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.516325440000000,  0.349068750000000,  0.431544560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 38  - 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