# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05ed5720-864b-45d1-b9ee-a9cbe9d8cfda/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 Sr3SmRhO6 / R-3c (167) / materials id 17829](https://mdr.nims.go.jp/datasets/c5c79edb-bcef-48c3-9fae-27fad7fb57f8)

## 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:  - [     4.873415243333338,     2.813667599999997,     3.798588823333329 ] # a  - [    -4.873415236666662,     2.813667599999997,     3.798588823333329 ] # b  - [    -0.000000006666662,    -5.627335200000002,     3.798588823333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.209535980000000,  0.549540200000002,  0.414375610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.414375610000000,  0.209535980000002,  0.549540200000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.549540200000000,  0.414375610000002,  0.209535980000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.950459800000000,  0.290464020000002,  0.085624390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.085624390000000,  0.950459800000002,  0.290464020000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.290464020000000,  0.085624390000002,  0.950459800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.790464030000000,  0.450459800000003,  0.585624390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.585624390000000,  0.790464020000003,  0.450459810000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.450459810000000,  0.585624380000003,  0.790464030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.049540200000000,  0.709535990000003,  0.914375610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.709535980000000,  0.914375620000002,  0.049540200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.914375610000000,  0.049540210000003,  0.709535980000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.380723760000000,  0.750000000000002,  0.119276240000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.119276240000002,  0.380723760000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.119276240000000,  0.380723760000002,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.619276240000000,  0.250000000000003,  0.880723770000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.880723770000000,  0.619276240000003,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.250000000000000,  0.880723770000003,  0.619276240000000 ]    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: Sm # 21    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 22    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.102597454839494,     0.059234668062665,     0.087751885986130 ] # a*  - [    -0.102597454839494,     0.059234668305758,     0.087751885986130 ] # b*  - [     0.000000000000000,    -0.118469336368423,     0.087751885986130 ] # c*unit_cell:  lattice:  - [     9.746830480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.873415230000000,     8.441002800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.395766470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.485052050000000,  0.310108320000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.689891680000000,  0.174943730000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.825056270000000,  0.514947950000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.174943730000000,  0.689891680000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.310108320000000,  0.485052050000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.514947950000000,  0.825056270000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.848281290000000,  0.356558350000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.643441650000000,  0.491722930000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.508277070000000,  0.151718710000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.158389600000000,  0.976774990000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.818385380000000,  0.841610400000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.023225010000000,  0.181614620000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.151718710000000,  0.643441650000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.356558350000000,  0.508277070000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.491722930000000,  0.848281290000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.841610400000000,  0.023225010000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.976774990000000,  0.818385380000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.181614620000000,  0.158389600000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.514947950000000,  0.689891680000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.310108320000000,  0.825056270000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.174943730000000,  0.485052050000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.825056270000000,  0.310108320000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.485052050000000,  0.174943730000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.689891680000000,  0.514947950000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.818385380000000,  0.976774990000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.023225010000000,  0.841610400000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.158389600000000,  0.181614620000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.508277070000000,  0.356558350000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.643441650000000,  0.151718710000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.848281290000000,  0.491722930000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.181614620000000,  0.023225010000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.976774990000000,  0.158389600000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.841610400000000,  0.818385380000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.491722930000000,  0.643441650000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.151718710000000,  0.508277070000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.356558350000000,  0.848281290000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.630723760000000,  0.630723760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.000000000000000,  0.369276240000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.369276240000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.702609570000000,  0.035942900000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.964057100000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.297390430000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.297390430000000,  0.964057100000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.666666670000000,  0.702609570000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.035942900000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.369276240000000,  0.369276240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.630723760000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.000000000000000,  0.630723760000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.964057100000000,  0.297390430000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.333333330000000,  0.035942900000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.702609570000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.035942900000000,  0.702609570000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.297390430000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.666666670000000,  0.964057100000000,  0.583333330000000 ]    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: Sm # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 64    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 62supercell:  lattice:  - [     9.746830480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.873415230000000,     8.441002800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.395766470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.485052050000000,  0.310108320000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.689891680000000,  0.174943730000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.825056270000000,  0.514947950000000,  0.724483930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.174943730000000,  0.689891680000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.310108320000000,  0.485052050000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.514947950000000,  0.825056270000000,  0.775516070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.848281290000000,  0.356558350000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.643441650000000,  0.491722930000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.508277070000000,  0.151718710000000,  0.942182740000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.158389600000000,  0.976774990000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.818385380000000,  0.841610400000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.023225010000000,  0.181614620000000,  0.891150600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.151718710000000,  0.643441650000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.356558350000000,  0.508277070000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.491722930000000,  0.848281290000000,  0.057817260000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.841610400000000,  0.023225010000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.976774990000000,  0.818385380000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.181614620000000,  0.158389600000000,  0.108849400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.514947950000000,  0.689891680000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.310108320000000,  0.825056270000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.174943730000000,  0.485052050000000,  0.275516070000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.825056270000000,  0.310108320000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.485052050000000,  0.174943730000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.689891680000000,  0.514947950000000,  0.224483930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.818385380000000,  0.976774990000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.023225010000000,  0.841610400000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.158389600000000,  0.181614620000000,  0.391150600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.508277070000000,  0.356558350000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.643441650000000,  0.151718710000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.848281290000000,  0.491722930000000,  0.442182740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.181614620000000,  0.023225010000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.976774990000000,  0.158389600000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.841610400000000,  0.818385380000000,  0.608849400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.491722930000000,  0.643441650000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.151718710000000,  0.508277070000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.356558350000000,  0.848281290000000,  0.557817260000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.630723760000000,  0.630723760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.000000000000000,  0.369276240000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.369276240000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.702609570000000,  0.035942900000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.964057100000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.333333330000000,  0.297390430000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.297390430000000,  0.964057100000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.666666670000000,  0.702609570000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.035942900000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.369276240000000,  0.369276240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.630723760000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.000000000000000,  0.630723760000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.964057100000000,  0.297390430000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.333333330000000,  0.035942900000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.702609570000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.035942900000000,  0.702609570000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.297390430000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.666666670000000,  0.964057100000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 42  - 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