# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9285968c-aca5-44bf-88fa-c26ff2c2afa8/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 Sr3ScRhO6 / R-3c (167) / materials id 18247](https://mdr.nims.go.jp/datasets/54f2c019-9085-44a4-bbbc-32c50d3c61b0)

## 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:  - [     4.811626400000004,     2.777993793333331,     3.662031733333329 ] # a  - [    -4.811626399999994,     2.777993793333331,     3.662031733333329 ] # b  - [     0.000000000000005,    -5.555987586666670,     3.662031733333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.791921560000000,  0.598159840000002,  0.465338260000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.598159840000000,  0.465338260000002,  0.791921560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.465338260000000,  0.791921560000002,  0.598159840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.034661750000000,  0.901840160000002,  0.708078440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.901840160000000,  0.708078440000002,  0.034661750000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.708078440000000,  0.034661750000002,  0.901840160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.208078440000000,  0.401840160000001,  0.534661740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.401840160000000,  0.534661740000001,  0.208078440000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.534661740000000,  0.208078440000001,  0.401840160000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.965338250000000,  0.098159840000001,  0.291921560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.291921560000000,  0.965338250000001,  0.098159840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.098159840000000,  0.291921560000001,  0.965338250000000 ]    mass: 15.999400  - symbol: Sc # 13    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 44.955912  - symbol: Sr # 15    coordinates: [  0.119325500000000,  0.750000000000001,  0.380674510000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.380674510000001,  0.119325500000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.380674510000000,  0.119325500000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.880674500000000,  0.250000000000002,  0.619325490000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.250000000000000,  0.619325490000002,  0.880674500000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.619325490000000,  0.880674500000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Rh # 21    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.103914967296713,     0.059995334426821,     0.091024152057230 ] # a*  - [    -0.103914967296713,     0.059995334426821,     0.091024152057230 ] # b*  - [    -0.000000000000000,    -0.119990668853642,     0.091024152057230 ] # c*unit_cell:  lattice:  - [     9.623252799999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.811626400000000,     8.333981380000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.986095199999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.173448340000000,  0.153134960000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.979686620000000,  0.826551660000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.846865040000000,  0.020313380000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.486468300000000,  0.840115010000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.353646710000000,  0.513531700000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.159884990000000,  0.646353290000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.826551660000000,  0.846865040000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.020313380000000,  0.173448340000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.153134960000000,  0.979686620000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.513531700000000,  0.159884990000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.840115010000000,  0.353646710000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.646353290000000,  0.486468300000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.840115010000000,  0.486468300000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.646353290000000,  0.159884990000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.513531700000000,  0.353646710000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.153134960000000,  0.173448340000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.020313380000000,  0.846865040000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.826551660000000,  0.979686620000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.493218320000000,  0.180198370000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.686980040000000,  0.506781680000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.819801630000000,  0.313019960000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.180198370000000,  0.493218320000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.506781680000000,  0.686980040000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.313019960000000,  0.819801630000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.506781680000000,  0.819801630000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.313019960000000,  0.493218320000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.180198370000000,  0.686980040000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.819801630000000,  0.506781680000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.686980040000000,  0.180198370000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.493218320000000,  0.313019960000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.159884990000000,  0.513531700000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.353646710000000,  0.840115010000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.486468300000000,  0.646353290000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.846865040000000,  0.826551660000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.173448340000000,  0.020313380000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.979686620000000,  0.153134960000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sc # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.702658830000000,  0.035992160000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.333333330000000,  0.297341170000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.964007840000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.297341170000000,  0.964007840000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.666666670000000,  0.702658830000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.035992160000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.369325490000000,  0.369325490000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.000000000000000,  0.630674510000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.630674510000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.964007840000000,  0.297341170000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.333333330000000,  0.035992160000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.702658830000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 55    coordinates: [  0.035992160000000,  0.702658830000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 56    coordinates: [  0.666666670000000,  0.964007840000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 57    coordinates: [  0.297341170000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 58    coordinates: [  0.630674510000000,  0.630674510000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.369325490000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 60    coordinates: [  0.369325490000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Rh # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 62  - symbol: Rh # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 102.905500    reduced_to: 62  - symbol: Rh # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 102.905500    reduced_to: 62supercell:  lattice:  - [     9.623252799999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.811626400000000,     8.333981380000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.986095199999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.173448340000000,  0.153134960000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.979686620000000,  0.826551660000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.846865040000000,  0.020313380000000,  0.618473220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.486468300000000,  0.840115010000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.353646710000000,  0.513531700000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.159884990000000,  0.646353290000000,  0.548193450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.826551660000000,  0.846865040000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.020313380000000,  0.173448340000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.153134960000000,  0.979686620000000,  0.381526780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.513531700000000,  0.159884990000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.840115010000000,  0.353646710000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.646353290000000,  0.486468300000000,  0.451806550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.840115010000000,  0.486468300000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.646353290000000,  0.159884990000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.513531700000000,  0.353646710000000,  0.951806550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.153134960000000,  0.173448340000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.020313380000000,  0.846865040000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.826551660000000,  0.979686620000000,  0.881526780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.493218320000000,  0.180198370000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.686980040000000,  0.506781680000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.819801630000000,  0.313019960000000,  0.714860120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.180198370000000,  0.493218320000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.506781680000000,  0.686980040000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.313019960000000,  0.819801630000000,  0.785139880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.506781680000000,  0.819801630000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.313019960000000,  0.493218320000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.180198370000000,  0.686980040000000,  0.285139880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.819801630000000,  0.506781680000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.686980040000000,  0.180198370000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.493218320000000,  0.313019960000000,  0.214860120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.159884990000000,  0.513531700000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.353646710000000,  0.840115010000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.486468300000000,  0.646353290000000,  0.048193450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.846865040000000,  0.826551660000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.173448340000000,  0.020313380000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.979686620000000,  0.153134960000000,  0.118473220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sc # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.702658830000000,  0.035992160000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.333333330000000,  0.297341170000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.964007840000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.297341170000000,  0.964007840000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.666666670000000,  0.702658830000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.035992160000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.369325490000000,  0.369325490000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.000000000000000,  0.630674510000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.630674510000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.964007840000000,  0.297341170000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.333333330000000,  0.035992160000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.702658830000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - 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