# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b57f87b-6e1a-4fb8-ab21-0e34041501f6/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 Te6RhCl3 / R-3c (167) / materials id 979264](https://mdr.nims.go.jp/datasets/b1167fa1-fae2-43ba-a0a1-bf7482b8cef7)

## 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,   2 ]primitive_cell:  lattice:  - [     7.134709423333339,     4.119226406666662,     3.234525256666664 ] # a  - [    -7.134709426666659,     4.119226406666662,     3.234525256666664 ] # b  - [     0.000000003333341,    -8.238452813333337,     3.234525256666664 ] # c  points:  - symbol: Te # 1    coordinates: [  0.806495570000000,  0.825055190000003,  0.081093280000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.081093280000000,  0.806495560000003,  0.825055200000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.825055200000000,  0.081093270000003,  0.806495570000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.674944800000000,  0.693504430000003,  0.418906720000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.693504420000000,  0.418906730000003,  0.674944800000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.418906720000000,  0.674944810000003,  0.693504420000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.193504430000000,  0.174944810000002,  0.918906730000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.918906730000000,  0.193504440000002,  0.174944800000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.174944800000000,  0.918906740000002,  0.193504430000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.325055200000000,  0.306495560000002,  0.581093270000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.306495570000000,  0.581093260000002,  0.325055200000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.581093270000000,  0.325055190000002,  0.306495570000000 ]    mass: 127.600000  - symbol: Rh # 13    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 102.905500  - symbol: Rh # 14    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 102.905500  - symbol: Cl # 15    coordinates: [  0.018342090000000,  0.750000000000002,  0.481657910000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.750000000000000,  0.481657910000002,  0.018342090000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.481657910000000,  0.018342090000002,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.981657920000000,  0.250000000000003,  0.518342090000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.250000000000000,  0.518342090000003,  0.981657920000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.518342090000000,  0.981657920000003,  0.250000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.070079938819653,     0.040460671575063,     0.103054793789692 ] # a*  - [    -0.070079938819653,     0.040460671518353,     0.103054793789692 ] # b*  - [     0.000000000000000,    -0.080921343093416,     0.103054793789692 ] # c*unit_cell:  lattice:  - [    14.269418849999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.134709430000000,    12.357679220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.703575770000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.902280890000000,  0.823121400000000,  0.904214680000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.176878600000000,  0.079159480000000,  0.904214680000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.920840520000000,  0.097719110000000,  0.904214680000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.745826150000000,  0.510211930000000,  0.929118650000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.764385770000000,  0.254173850000000,  0.929118650000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.489788070000000,  0.235614230000000,  0.929118650000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.431052440000000,  0.843545260000000,  0.762451990000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.156454740000000,  0.587507190000000,  0.762451990000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.412492810000000,  0.568947560000000,  0.762451990000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.587507190000000,  0.156454740000000,  0.737548010000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.568947560000000,  0.412492810000000,  0.737548010000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.843545260000000,  0.431052440000000,  0.737548010000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.568947560000000,  0.156454740000000,  0.237548010000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 14    coordinates: [  0.843545260000000,  0.412492810000000,  0.237548010000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 15    coordinates: [  0.587507190000000,  0.431052440000000,  0.237548010000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 16    coordinates: [  0.412492810000000,  0.843545260000000,  0.262451990000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 17    coordinates: [  0.431052440000000,  0.587507190000000,  0.262451990000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 18    coordinates: [  0.156454740000000,  0.568947560000000,  0.262451990000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 19    coordinates: [  0.097719110000000,  0.176878600000000,  0.095785320000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 20    coordinates: [  0.823121400000000,  0.920840520000000,  0.095785320000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 21    coordinates: [  0.079159480000000,  0.902280890000000,  0.095785320000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 22    coordinates: [  0.254173850000000,  0.489788070000000,  0.070881350000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 23    coordinates: [  0.235614230000000,  0.745826150000000,  0.070881350000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 24    coordinates: [  0.510211930000000,  0.764385770000000,  0.070881350000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 25    coordinates: [  0.235614230000000,  0.489788070000000,  0.570881350000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 26    coordinates: [  0.510211930000000,  0.745826150000000,  0.570881350000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 27    coordinates: [  0.254173850000000,  0.764385770000000,  0.570881350000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 28    coordinates: [  0.079159480000000,  0.176878600000000,  0.595785320000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 29    coordinates: [  0.097719110000000,  0.920840520000000,  0.595785320000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 30    coordinates: [  0.823121400000000,  0.902280890000000,  0.595785320000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 31    coordinates: [  0.764385770000000,  0.510211930000000,  0.429118650000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 32    coordinates: [  0.489788070000000,  0.254173850000000,  0.429118650000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 33    coordinates: [  0.745826150000000,  0.235614230000000,  0.429118650000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 34    coordinates: [  0.920840520000000,  0.823121400000000,  0.404214680000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 35    coordinates: [  0.902280890000000,  0.079159480000000,  0.404214680000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 36    coordinates: [  0.176878600000000,  0.097719110000000,  0.404214680000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Rh # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 102.905500    reduced_to: 37  - symbol: Rh # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 102.905500    reduced_to: 38  - symbol: Rh # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 102.905500    reduced_to: 37  - symbol: Rh # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 102.905500    reduced_to: 38  - symbol: Rh # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 102.905500    reduced_to: 37  - symbol: Rh # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 102.905500    reduced_to: 38  - symbol: Cl # 43    coordinates: [  0.268342090000000,  0.268342090000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.000000000000000,  0.731657910000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.731657910000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.064991250000000,  0.398324580000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.333333330000000,  0.935008750000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.601675420000000,  0.666666670000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.935008750000000,  0.601675420000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 50    coordinates: [  0.666666670000000,  0.064991250000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 51    coordinates: [  0.398324580000000,  0.333333330000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 52    coordinates: [  0.731657910000000,  0.731657910000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.268342090000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 54    coordinates: [  0.268342090000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 55    coordinates: [  0.601675420000000,  0.935008750000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 56    coordinates: [  0.333333330000000,  0.398324580000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 57    coordinates: [  0.064991250000000,  0.666666670000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 58    coordinates: [  0.398324580000000,  0.064991250000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 59    coordinates: [  0.666666670000000,  0.601675420000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 60    coordinates: [  0.935008750000000,  0.333333330000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 48supercell:  lattice:  - [    14.269418849999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.134709430000000,    12.357679220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.407151540000001 ] # c  points:  - symbol: Te # 1    coordinates: [  0.902280890000000,  0.823121400000000,  0.452107340000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.902280890000000,  0.823121400000000,  0.952107340000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.176878600000000,  0.079159480000000,  0.452107340000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.176878600000000,  0.079159480000000,  0.952107340000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 5    coordinates: [  0.920840520000000,  0.097719110000000,  0.452107340000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.920840520000000,  0.097719110000000,  0.952107340000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 7    coordinates: [  0.745826150000000,  0.510211930000000,  0.464559325000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.745826150000000,  0.510211930000000,  0.964559325000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 9    coordinates: [  0.764385770000000,  0.254173850000000,  0.464559325000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.764385770000000,  0.254173850000000,  0.964559325000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 11    coordinates: [  0.489788070000000,  0.235614230000000,  0.464559325000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.489788070000000,  0.235614230000000,  0.964559325000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 13    coordinates: [  0.431052440000000,  0.843545260000000,  0.381225995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.431052440000000,  0.843545260000000,  0.881225995000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 15    coordinates: [  0.156454740000000,  0.587507190000000,  0.381225995000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.156454740000000,  0.587507190000000,  0.881225995000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 17    coordinates: [  0.412492810000000,  0.568947560000000,  0.381225995000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.412492810000000,  0.568947560000000,  0.881225995000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.587507190000000,  0.156454740000000,  0.368774005000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.587507190000000,  0.156454740000000,  0.868774005000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.568947560000000,  0.412492810000000,  0.368774005000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.568947560000000,  0.412492810000000,  0.868774005000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.843545260000000,  0.431052440000000,  0.368774005000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.843545260000000,  0.431052440000000,  0.868774005000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.568947560000000,  0.156454740000000,  0.118774005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 26    coordinates: [  0.568947560000000,  0.156454740000000,  0.618774005000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 27    coordinates: [  0.843545260000000,  0.412492810000000,  0.118774005000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 28    coordinates: [  0.843545260000000,  0.412492810000000,  0.618774005000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 29    coordinates: [  0.587507190000000,  0.431052440000000,  0.118774005000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 30    coordinates: [  0.587507190000000,  0.431052440000000,  0.618774005000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 31    coordinates: [  0.412492810000000,  0.843545260000000,  0.131225995000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 32    coordinates: [  0.412492810000000,  0.843545260000000,  0.631225995000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 33    coordinates: [  0.431052440000000,  0.587507190000000,  0.131225995000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 34    coordinates: [  0.431052440000000,  0.587507190000000,  0.631225995000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 35    coordinates: [  0.156454740000000,  0.568947560000000,  0.131225995000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 36    coordinates: [  0.156454740000000,  0.568947560000000,  0.631225995000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 37    coordinates: [  0.097719110000000,  0.176878600000000,  0.047892660000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 38    coordinates: [  0.097719110000000,  0.176878600000000,  0.547892660000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 39    coordinates: [  0.823121400000000,  0.920840520000000,  0.047892660000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 40    coordinates: [  0.823121400000000,  0.920840520000000,  0.547892660000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 41    coordinates: [  0.079159480000000,  0.902280890000000,  0.047892660000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 42    coordinates: [  0.079159480000000,  0.902280890000000,  0.547892660000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 43    coordinates: [  0.254173850000000,  0.489788070000000,  0.035440675000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 44    coordinates: [  0.254173850000000,  0.489788070000000,  0.535440675000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 45    coordinates: [  0.235614230000000,  0.745826150000000,  0.035440675000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 46    coordinates: [  0.235614230000000,  0.745826150000000,  0.535440675000000 ]    mass: 127.600000    reduced_to: 21  - 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