# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b66b6375-ceed-4ba7-8bcf-94f5b94fba48/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 Sr3YRhO6 / R-3c (167) / materials id 18498](https://mdr.nims.go.jp/datasets/5d5c8ec9-ed7e-4e4f-acd0-f3e2d955161d)

## 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:  - [     4.855627723333337,     2.803397976666664,     3.755946629999996 ] # a  - [    -4.855627726666661,     2.803397976666664,     3.755946629999996 ] # b  - [     0.000000003333338,    -5.606795953333336,     3.755946629999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.790972470000000,  0.589742060000003,  0.455378100000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.589742060000000,  0.455378100000003,  0.790972470000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.455378100000000,  0.790972470000003,  0.589742060000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.044621900000000,  0.910257930000003,  0.709027530000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.910257940000000,  0.709027520000003,  0.044621900000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.709027530000000,  0.044621890000002,  0.910257940000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.209027530000000,  0.410257950000002,  0.544621900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.410257950000000,  0.544621900000002,  0.209027530000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.544621900000000,  0.209027530000002,  0.410257950000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.955378100000000,  0.089742050000002,  0.290972470000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.290972470000000,  0.955378100000002,  0.089742050000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.089742050000000,  0.290972470000002,  0.955378100000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.880928890000000,  0.250000010000003,  0.619071110000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.619071110000000,  0.880928900000003,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.119071110000000,  0.750000000000002,  0.380928890000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.380928890000002,  0.119071110000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.380928890000000,  0.119071110000002,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.250000000000000,  0.619071120000003,  0.880928890000000 ]    mass: 87.620000  - symbol: Y  # 19    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 20    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 88.905850  - symbol: Rh # 21    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 22    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.102973297855119,     0.059451661243068,     0.088748154904782 ] # a*  - [    -0.102973297855119,     0.059451661120629,     0.088748154904782 ] # b*  - [     0.000000000000000,    -0.118903322363697,     0.088748154904782 ] # c*unit_cell:  lattice:  - [     9.711255449999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.855627730000000,     8.410193930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.267839889999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.845608260000000,  0.489986110000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644377850000000,  0.154391740000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.510013890000000,  0.355622150000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.156652780000000,  0.178941590000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.022288820000000,  0.843347220000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.821058410000000,  0.977711180000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.487725070000000,  0.176680560000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.688955490000000,  0.512274930000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.823319440000000,  0.311044510000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176680560000000,  0.487725070000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.512274930000000,  0.688955490000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.311044510000000,  0.823319440000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.512274930000000,  0.823319440000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.311044510000000,  0.487725070000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.176680560000000,  0.688955490000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.823319440000000,  0.512274930000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.688955490000000,  0.176680560000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.487725070000000,  0.311044510000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.154391740000000,  0.510013890000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.355622150000000,  0.845608260000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.489986110000000,  0.644377850000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.843347220000000,  0.821058410000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.178941590000000,  0.022288820000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.977711180000000,  0.156652780000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.178941590000000,  0.156652780000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.977711180000000,  0.821058410000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.843347220000000,  0.022288820000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.489986110000000,  0.845608260000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.355622150000000,  0.510013890000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.154391740000000,  0.644377850000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.821058410000000,  0.843347220000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.022288820000000,  0.178941590000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.156652780000000,  0.977711180000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.510013890000000,  0.154391740000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.845608260000000,  0.355622150000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.644377850000000,  0.489986110000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.964262220000000,  0.297595560000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.702404440000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.369071110000000,  0.369071110000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.000000000000000,  0.630928890000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.630928890000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.035737780000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.630928890000000,  0.630928890000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.369071110000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.035737780000000,  0.702404440000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.666666670000000,  0.964262220000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.297595560000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.000000000000000,  0.369071110000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.297595560000000,  0.964262220000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.035737780000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.702404440000000,  0.035737780000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.333333330000000,  0.297595560000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.964262220000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.666666670000000,  0.702404440000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Y  # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 88.905850    reduced_to: 56  - symbol: Y  # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 88.905850    reduced_to: 56  - symbol: Y  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 56  - symbol: Rh # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 102.905500    reduced_to: 62  - symbol: Rh # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 64    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 102.905500    reduced_to: 62  - symbol: Rh # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 61  - symbol: Rh # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 62supercell:  lattice:  - [     9.711255449999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.855627730000000,     8.410193930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.267839889999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.845608260000000,  0.489986110000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644377850000000,  0.154391740000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.510013890000000,  0.355622150000000,  0.945364210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.156652780000000,  0.178941590000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.022288820000000,  0.843347220000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.821058410000000,  0.977711180000000,  0.887969120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.487725070000000,  0.176680560000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.688955490000000,  0.512274930000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.823319440000000,  0.311044510000000,  0.721302460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176680560000000,  0.487725070000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.512274930000000,  0.688955490000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.311044510000000,  0.823319440000000,  0.778697540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.512274930000000,  0.823319440000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.311044510000000,  0.487725070000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.176680560000000,  0.688955490000000,  0.278697540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.823319440000000,  0.512274930000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.688955490000000,  0.176680560000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.487725070000000,  0.311044510000000,  0.221302460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.154391740000000,  0.510013890000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.355622150000000,  0.845608260000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.489986110000000,  0.644377850000000,  0.054635790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.843347220000000,  0.821058410000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.178941590000000,  0.022288820000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.977711180000000,  0.156652780000000,  0.112030880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.178941590000000,  0.156652780000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.977711180000000,  0.821058410000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.843347220000000,  0.022288820000000,  0.612030880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.489986110000000,  0.845608260000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.355622150000000,  0.510013890000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.154391740000000,  0.644377850000000,  0.554635790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.821058410000000,  0.843347220000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.022288820000000,  0.178941590000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.156652780000000,  0.977711180000000,  0.387969120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.510013890000000,  0.154391740000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.845608260000000,  0.355622150000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.644377850000000,  0.489986110000000,  0.445364210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.964262220000000,  0.297595560000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.702404440000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.369071110000000,  0.369071110000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.000000000000000,  0.630928890000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.630928890000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.035737780000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.630928890000000,  0.630928890000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.369071110000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.035737780000000,  0.702404440000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.666666670000000,  0.964262220000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.297595560000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.000000000000000,  0.369071110000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.297595560000000,  0.964262220000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.035737780000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.702404440000000,  0.035737780000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.333333330000000,  0.297595560000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.964262220000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.666666670000000,  0.702404440000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - 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