# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d2619b3-2c8c-49f0-8016-10d404892c9f/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 Sr3CdPtO6 / R-3c (167) / materials id 10392](https://mdr.nims.go.jp/datasets/2567b4d4-953f-4531-8c32-1d7f20f91564)

## 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:  - [     4.785207450000005,     2.762740809999997,     3.899099349999996 ] # a  - [    -4.785207449999994,     2.762740809999997,     3.899099349999996 ] # b  - [     0.000000000000005,    -5.525481620000002,     3.899099349999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.551990900000000,  0.416357500000001,  0.215553030000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.215553030000000,  0.551990910000001,  0.416357490000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.416357490000000,  0.215553040000001,  0.551990900000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.948009110000000,  0.284446960000001,  0.083642520000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.083642520000000,  0.948009100000001,  0.284446970000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.284446970000000,  0.083642510000001,  0.948009110000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.448009100000000,  0.583642500000002,  0.784446970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.784446970000000,  0.448009090000002,  0.583642510000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.583642510000000,  0.784446960000002,  0.448009100000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.051990890000000,  0.715553040000002,  0.916357480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.715553030000000,  0.916357490000002,  0.051990890000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.916357480000000,  0.051990900000002,  0.715553030000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.112948190000000,  0.387051820000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.387051820000000,  0.750000000000001,  0.112948190000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.750000000000000,  0.112948190000001,  0.387051820000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.887051810000000,  0.612948180000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.887051810000002,  0.612948180000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.612948180000000,  0.250000000000002,  0.887051810000000 ]    mass: 87.620000  - symbol: Cd # 19    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 112.411000  - symbol: Pt # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 22    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.104488677915103,     0.060326566308139,     0.085489828140269 ] # a*  - [    -0.104488677915103,     0.060326566308139,     0.085489828140269 ] # b*  - [    -0.000000000000000,    -0.120653132616278,     0.085489828140269 ] # c*unit_cell:  lattice:  - [     9.570414899999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.785207450000000,     8.288222429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.697298050000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.157357090000000,  0.179080780000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.820919220000000,  0.978276320000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.021723680000000,  0.842642910000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.509309580000000,  0.355057010000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.644942990000000,  0.154252560000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.845747440000000,  0.490690420000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.842642910000000,  0.820919220000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.179080780000000,  0.021723680000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.978276320000000,  0.157357090000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.490690420000000,  0.644942990000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.154252560000000,  0.509309580000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.355057010000000,  0.845747440000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.824023760000000,  0.512414110000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.487585890000000,  0.311609660000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.688390340000000,  0.175976240000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.175976240000000,  0.688390340000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.311609660000000,  0.487585890000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.512414110000000,  0.824023760000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.509309580000000,  0.154252560000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.845747440000000,  0.355057010000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.644942990000000,  0.490690420000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.157357090000000,  0.978276320000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.820919220000000,  0.842642910000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.021723680000000,  0.179080780000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.490690420000000,  0.845747440000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.154252560000000,  0.644942990000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.355057010000000,  0.509309580000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.842642910000000,  0.021723680000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.978276320000000,  0.820919220000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.179080780000000,  0.157357090000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.175976240000000,  0.487585890000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.512414110000000,  0.688390340000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.311609660000000,  0.824023760000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.824023760000000,  0.311609660000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.487585890000000,  0.175976240000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.688390340000000,  0.512414110000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.696281520000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.970385150000000,  0.303718480000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.029614850000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.303718480000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.970385150000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.029614850000000,  0.696281520000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.362948190000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.637051810000000,  0.637051810000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.000000000000000,  0.362948190000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.970385150000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.333333330000000,  0.303718480000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.696281520000000,  0.029614850000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.029614850000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.303718480000000,  0.970385150000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.666666670000000,  0.696281520000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.637051810000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.637051810000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.362948190000000,  0.362948190000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Cd # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 56  - symbol: Cd # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 112.411000    reduced_to: 56  - symbol: Cd # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 112.411000    reduced_to: 56  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 62supercell:  lattice:  - [     9.570414899999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.785207450000000,     8.288222429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.697298050000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.157357090000000,  0.179080780000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.820919220000000,  0.978276320000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.021723680000000,  0.842642910000000,  0.394633810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.509309580000000,  0.355057010000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.644942990000000,  0.154252560000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.845747440000000,  0.490690420000000,  0.438699530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.842642910000000,  0.820919220000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.179080780000000,  0.021723680000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.978276320000000,  0.157357090000000,  0.605366190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.490690420000000,  0.644942990000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.154252560000000,  0.509309580000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.355057010000000,  0.845747440000000,  0.561300470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.824023760000000,  0.512414110000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.487585890000000,  0.311609660000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.688390340000000,  0.175976240000000,  0.727967140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.175976240000000,  0.688390340000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.311609660000000,  0.487585890000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.512414110000000,  0.824023760000000,  0.772032860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.509309580000000,  0.154252560000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.845747440000000,  0.355057010000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.644942990000000,  0.490690420000000,  0.938699530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.157357090000000,  0.978276320000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.820919220000000,  0.842642910000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.021723680000000,  0.179080780000000,  0.894633810000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.490690420000000,  0.845747440000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.154252560000000,  0.644942990000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.355057010000000,  0.509309580000000,  0.061300470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.842642910000000,  0.021723680000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.978276320000000,  0.820919220000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.179080780000000,  0.157357090000000,  0.105366190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.175976240000000,  0.487585890000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.512414110000000,  0.688390340000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.311609660000000,  0.824023760000000,  0.272032860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.824023760000000,  0.311609660000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.487585890000000,  0.175976240000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.688390340000000,  0.512414110000000,  0.227967140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.696281520000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.970385150000000,  0.303718480000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.029614850000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.303718480000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.970385150000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.029614850000000,  0.696281520000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.362948190000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.637051810000000,  0.637051810000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.000000000000000,  0.362948190000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.970385150000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.333333330000000,  0.303718480000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.696281520000000,  0.029614850000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.029614850000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.303718480000000,  0.970385150000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.666666670000000,  0.696281520000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.637051810000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.637051810000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.362948190000000,  0.362948190000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - 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