# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08868453-3ba4-4e69-8951-1994a1c7ca9a/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 TbSr3RhO6 / R-3c (167) / materials id 18705](https://mdr.nims.go.jp/datasets/773c8f71-0134-4814-805f-942830008d14)

## 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:  - [     4.861651466666671,     2.806875783333330,     3.761454373333329 ] # a  - [    -4.861651463333328,     2.806875783333330,     3.761454373333329 ] # b  - [    -0.000000003333328,    -5.613751566666669,     3.761454373333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.790872390000000,  0.588963010000003,  0.454100410000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.588963020000000,  0.454100400000003,  0.790872390000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.454100410000000,  0.790872380000003,  0.588963020000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.045899600000000,  0.911036990000003,  0.709127620000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.911036980000000,  0.709127630000003,  0.045899600000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.709127620000000,  0.045899610000002,  0.911036980000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.209127610000000,  0.411037000000002,  0.545899590000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.411036980000000,  0.545899610000002,  0.209127610000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.545899590000000,  0.209127630000002,  0.411036980000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.954100410000000,  0.088963000000002,  0.290872390000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.290872390000000,  0.954100390000002,  0.088963020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.088963020000000,  0.290872370000002,  0.954100410000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.619056970000000,  0.880943040000003,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.250000000000000,  0.619056970000003,  0.880943040000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.880943040000000,  0.250000000000003,  0.619056970000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.380943040000000,  0.119056960000002,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.119056960000000,  0.750000000000002,  0.380943040000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.750000000000000,  0.380943040000002,  0.119056960000000 ]    mass: 87.620000  - symbol: Rh # 19    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 20    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 102.905500  - symbol: Tb # 21    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 158.925350  - symbol: Tb # 22    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.102845710680743,     0.059377998657757,     0.088618204622256 ] # a*  - [    -0.102845710680743,     0.059377998779892,     0.088618204622256 ] # b*  - [     0.000000000000000,    -0.118755997437649,     0.088618204622256 ] # c*unit_cell:  lattice:  - [     9.723302929999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.861651460000000,     8.420627350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.284363120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.846227120000000,  0.490544860000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644317750000000,  0.153772880000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.509455140000000,  0.355682250000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.157211530000000,  0.179560450000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.022348910000000,  0.842788470000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.820439550000000,  0.977651090000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.487106210000000,  0.176121810000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.689015580000000,  0.512893790000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.823878190000000,  0.310984420000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176121810000000,  0.487106210000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.512893790000000,  0.689015580000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.310984420000000,  0.823878190000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.512893790000000,  0.823878190000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.310984420000000,  0.487106210000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.176121810000000,  0.689015580000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.823878190000000,  0.512893790000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.689015580000000,  0.176121810000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.487106210000000,  0.310984420000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.153772880000000,  0.509455140000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.355682250000000,  0.846227120000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.490544860000000,  0.644317750000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.842788470000000,  0.820439550000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.179560450000000,  0.022348910000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.977651090000000,  0.157211530000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.179560450000000,  0.157211530000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.977651090000000,  0.820439550000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.842788470000000,  0.022348910000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.490544860000000,  0.846227120000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.355682250000000,  0.509455140000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.153772880000000,  0.644317750000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.820439550000000,  0.842788470000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.022348910000000,  0.179560450000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.157211530000000,  0.977651090000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.509455140000000,  0.153772880000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.846227120000000,  0.355682250000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.644317750000000,  0.490544860000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.702390300000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.035723630000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.964276370000000,  0.297609700000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.630943040000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.369056960000000,  0.369056960000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.630943040000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.369056960000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.000000000000000,  0.369056960000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.630943040000000,  0.630943040000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.297609700000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.035723630000000,  0.702390300000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.666666670000000,  0.964276370000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.035723630000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.666666670000000,  0.702390300000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.297609700000000,  0.964276370000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.964276370000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.702390300000000,  0.035723630000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.333333330000000,  0.297609700000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Rh # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Rh # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Rh # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Tb # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 158.925350    reduced_to: 61  - symbol: Tb # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 158.925350    reduced_to: 62  - symbol: Tb # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 158.925350    reduced_to: 61  - symbol: Tb # 64    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 158.925350    reduced_to: 62  - symbol: Tb # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 61  - symbol: Tb # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 62supercell:  lattice:  - [     9.723302929999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.861651460000000,     8.420627350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.284363120000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.846227120000000,  0.490544860000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644317750000000,  0.153772880000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.509455140000000,  0.355682250000000,  0.944645270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.157211530000000,  0.179560450000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.022348910000000,  0.842788470000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.820439550000000,  0.977651090000000,  0.888688070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.487106210000000,  0.176121810000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.689015580000000,  0.512893790000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.823878190000000,  0.310984420000000,  0.722021400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176121810000000,  0.487106210000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.512893790000000,  0.689015580000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.310984420000000,  0.823878190000000,  0.777978600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.512893790000000,  0.823878190000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.310984420000000,  0.487106210000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.176121810000000,  0.689015580000000,  0.277978600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.823878190000000,  0.512893790000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.689015580000000,  0.176121810000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.487106210000000,  0.310984420000000,  0.222021400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.153772880000000,  0.509455140000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.355682250000000,  0.846227120000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.490544860000000,  0.644317750000000,  0.055354730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.842788470000000,  0.820439550000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.179560450000000,  0.022348910000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.977651090000000,  0.157211530000000,  0.111311930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.179560450000000,  0.157211530000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.977651090000000,  0.820439550000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.842788470000000,  0.022348910000000,  0.611311930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.490544860000000,  0.846227120000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.355682250000000,  0.509455140000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.153772880000000,  0.644317750000000,  0.555354730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.820439550000000,  0.842788470000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.022348910000000,  0.179560450000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.157211530000000,  0.977651090000000,  0.388688070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.509455140000000,  0.153772880000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.846227120000000,  0.355682250000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.644317750000000,  0.490544860000000,  0.444645270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.702390300000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.035723630000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.964276370000000,  0.297609700000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.630943040000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.369056960000000,  0.369056960000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.630943040000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.369056960000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.000000000000000,  0.369056960000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.630943040000000,  0.630943040000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.297609700000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.035723630000000,  0.702390300000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.666666670000000,  0.964276370000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.035723630000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.666666670000000,  0.702390300000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.297609700000000,  0.964276370000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.964276370000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.702390300000000,  0.035723630000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.333333330000000,  0.297609700000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 42  - 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