# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/826a0c6e-83b3-4584-9ad4-4ec544d1260f/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 Sr3ErRhO6 / R-3c (167) / materials id 17149](https://mdr.nims.go.jp/datasets/3f462275-d563-44f6-b75c-6b1be9ed009c)

## 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:  - [     4.850419056666671,     2.800390746666663,     3.736861436666663 ] # a  - [    -4.850419053333328,     2.800390746666663,     3.736861436666663 ] # b  - [    -0.000000003333328,    -5.600781493333336,     3.736861436666663 ] # c  points:  - symbol: O  # 1    coordinates: [  0.591457340000000,  0.457024560000002,  0.791186740000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.457024560000000,  0.791186740000002,  0.591457340000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.791186740000000,  0.591457340000002,  0.457024560000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.908542660000000,  0.708813270000002,  0.042975440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.708813270000000,  0.042975440000002,  0.908542660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.042975440000000,  0.908542660000002,  0.708813270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.408542660000000,  0.542975440000001,  0.208813260000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.542975440000000,  0.208813260000001,  0.408542660000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.208813260000000,  0.408542660000001,  0.542975440000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.091457340000000,  0.291186730000001,  0.957024560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.957024560000000,  0.091457340000001,  0.291186730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.291186730000000,  0.957024560000001,  0.091457340000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.880954860000000,  0.250000000000002,  0.619045130000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.619045130000000,  0.880954860000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.619045130000002,  0.880954860000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.119045140000000,  0.750000000000001,  0.380954870000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.750000000000000,  0.380954870000001,  0.119045140000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.380954870000000,  0.119045140000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Rh # 19    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500  - symbol: Er # 21    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 22    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.103083876739388,     0.059515503932173,     0.089201416478175 ] # a*  - [    -0.103083876739388,     0.059515504054875,     0.089201416478175 ] # b*  - [     0.000000000000000,    -0.119031007987047,     0.089201416478175 ] # c*unit_cell:  lattice:  - [     9.700838109999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.850419050000000,     8.401172239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.210584310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.978234460000000,  0.822036140000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.843801680000000,  0.021765540000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.177963860000000,  0.156198320000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.355098870000000,  0.510468350000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.155369480000000,  0.644901130000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.489531650000000,  0.844630520000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.021765540000000,  0.177963860000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.156198320000000,  0.978234460000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.822036140000000,  0.843801680000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.644901130000000,  0.489531650000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.510468350000000,  0.155369480000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.844630520000000,  0.355098870000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.644901130000000,  0.155369480000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.510468350000000,  0.355098870000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.844630520000000,  0.489531650000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.021765540000000,  0.843801680000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.822036140000000,  0.978234460000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.156198320000000,  0.177963860000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.688432200000000,  0.511297190000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.822864980000000,  0.311567800000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.488702810000000,  0.177135020000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.311567800000000,  0.822864980000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.177135020000000,  0.488702810000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.511297190000000,  0.688432200000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.311567800000000,  0.488702810000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.177135020000000,  0.688432200000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.511297190000000,  0.822864980000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.688432200000000,  0.177135020000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.488702810000000,  0.311567800000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.822864980000000,  0.511297190000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.355098870000000,  0.844630520000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.489531650000000,  0.644901130000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.155369480000000,  0.510468350000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.978234460000000,  0.156198320000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.843801680000000,  0.822036140000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.177963860000000,  0.021765540000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.297621530000000,  0.964288200000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.035711800000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.702378470000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.702378470000000,  0.035711800000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.333333330000000,  0.297621530000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.964288200000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.964288200000000,  0.297621530000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.702378470000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.333333330000000,  0.035711800000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.369045130000000,  0.369045130000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.000000000000000,  0.630954870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.630954870000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.630954870000000,  0.630954870000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.369045130000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.000000000000000,  0.369045130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.035711800000000,  0.702378470000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.666666670000000,  0.964288200000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.297621530000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Rh # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Rh # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Rh # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 102.905500    reduced_to: 55  - symbol: Rh # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 102.905500    reduced_to: 56  - symbol: Er # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 167.259000    reduced_to: 62supercell:  lattice:  - [     9.700838109999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.850419050000000,     8.401172239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.210584310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.978234460000000,  0.822036140000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.843801680000000,  0.021765540000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.177963860000000,  0.156198320000000,  0.613222880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.355098870000000,  0.510468350000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.155369480000000,  0.644901130000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.489531650000000,  0.844630520000000,  0.553443790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.021765540000000,  0.177963860000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.156198320000000,  0.978234460000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.822036140000000,  0.843801680000000,  0.386777120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.644901130000000,  0.489531650000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.510468350000000,  0.155369480000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.844630520000000,  0.355098870000000,  0.446556210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.644901130000000,  0.155369480000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.510468350000000,  0.355098870000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.844630520000000,  0.489531650000000,  0.946556210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.021765540000000,  0.843801680000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.822036140000000,  0.978234460000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.156198320000000,  0.177963860000000,  0.886777120000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.688432200000000,  0.511297190000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.822864980000000,  0.311567800000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.488702810000000,  0.177135020000000,  0.720110450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.311567800000000,  0.822864980000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.177135020000000,  0.488702810000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.511297190000000,  0.688432200000000,  0.779889550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.311567800000000,  0.488702810000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.177135020000000,  0.688432200000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.511297190000000,  0.822864980000000,  0.279889550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.688432200000000,  0.177135020000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.488702810000000,  0.311567800000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.822864980000000,  0.511297190000000,  0.220110450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.355098870000000,  0.844630520000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.489531650000000,  0.644901130000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.155369480000000,  0.510468350000000,  0.053443790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.978234460000000,  0.156198320000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.843801680000000,  0.822036140000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.177963860000000,  0.021765540000000,  0.113222880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 37    coordinates: [  0.297621530000000,  0.964288200000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.035711800000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.702378470000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.702378470000000,  0.035711800000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.333333330000000,  0.297621530000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.964288200000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.964288200000000,  0.297621530000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 44    coordinates: [  0.702378470000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 45    coordinates: [  0.333333330000000,  0.035711800000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 46    coordinates: [  0.369045130000000,  0.369045130000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 47    coordinates: [  0.000000000000000,  0.630954870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 48    coordinates: [  0.630954870000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 49    coordinates: [  0.630954870000000,  0.630954870000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 50    coordinates: [  0.369045130000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 51    coordinates: [  0.000000000000000,  0.369045130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 52    coordinates: [  0.035711800000000,  0.702378470000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 53    coordinates: [  0.666666670000000,  0.964288200000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 54    coordinates: [  0.297621530000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 42  - 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