# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f579ebe9-a634-4613-a84d-fe520c637830/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 NaCa3RuO6 / R-3c (167) / materials id 6281](https://mdr.nims.go.jp/datasets/21157a2f-5401-438d-86fe-e9b5046473de)

## 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:  - [     4.550272073333336,     2.627100809999997,     3.699191903333329 ] # a  - [    -4.550272076666662,     2.627100809999997,     3.699191903333329 ] # b  - [     0.000000003333338,    -5.254201620000003,     3.699191903333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.210191280000000,  0.428116340000001,  0.560303080000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.428116340000000,  0.560303080000001,  0.210191280000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.560303080000000,  0.210191280000001,  0.428116340000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.939696920000000,  0.071883650000001,  0.289808720000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.071883650000000,  0.289808720000001,  0.939696920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.289808720000000,  0.939696920000001,  0.071883650000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.789808720000000,  0.571883660000002,  0.439696920000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.571883660000000,  0.439696920000002,  0.789808720000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.439696920000000,  0.789808720000002,  0.571883660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.060303080000000,  0.928116350000002,  0.710191280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.710191280000000,  0.060303080000002,  0.928116350000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.928116350000000,  0.710191280000002,  0.060303080000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Ca # 15    coordinates: [  0.107409910000000,  0.750000000000001,  0.392590100000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.750000000000000,  0.392590100000001,  0.107409910000000 ]    mass: 40.078000  - symbol: Ca # 17    coordinates: [  0.392590100000000,  0.107409910000001,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.892590090000000,  0.250000000000002,  0.607409900000000 ]    mass: 40.078000  - symbol: Ca # 19    coordinates: [  0.250000000000000,  0.607409900000002,  0.892590090000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.607409900000000,  0.892590090000002,  0.250000000000000 ]    mass: 40.078000  - symbol: Ru # 21    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 101.070000  - symbol: Ru # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.109883539216718,     0.063441290952899,     0.090109770469861 ] # a*  - [    -0.109883539216718,     0.063441290813476,     0.090109770469861 ] # b*  - [     0.000000000000000,    -0.126882581766374,     0.090109770469861 ] # c*unit_cell:  lattice:  - [     9.100544149999999,    -0.000000000000000,     0.000000000000000 ] # a  - [    -4.550272080000000,     7.881302430000000,    -0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,    11.097575709999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.810654380000000,  0.839233820000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.028579440000000,  0.189345620000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.160766180000000,  0.971420560000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.505900490000000,  0.143987710000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.638087220000000,  0.494099510000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.856012290000000,  0.361912780000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.189345620000000,  0.160766180000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.971420560000000,  0.810654380000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.839233820000000,  0.028579440000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.494099510000000,  0.856012290000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.143987710000000,  0.638087220000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.361912780000000,  0.505900490000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.477321040000000,  0.172567160000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.695246110000000,  0.522678960000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.827432840000000,  0.304753890000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.172567160000000,  0.477321040000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.304753890000000,  0.827432840000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.522678960000000,  0.695246110000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.856012290000000,  0.494099510000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.638087220000000,  0.143987710000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.505900490000000,  0.361912780000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.160766180000000,  0.189345620000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.810654380000000,  0.971420560000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.028579440000000,  0.839233820000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.143987710000000,  0.505900490000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.361912780000000,  0.856012290000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.494099510000000,  0.638087220000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.839233820000000,  0.810654380000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.971420560000000,  0.160766180000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.189345620000000,  0.028579440000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.522678960000000,  0.827432840000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.304753890000000,  0.477321040000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.172567160000000,  0.695246110000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.827432840000000,  0.522678960000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.477321040000000,  0.304753890000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.695246110000000,  0.172567160000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Ca # 43    coordinates: [  0.690743240000000,  0.024076570000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.333333330000000,  0.309256760000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 45    coordinates: [  0.975923430000000,  0.666666670000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 46    coordinates: [  0.309256760000000,  0.975923430000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 47    coordinates: [  0.666666670000000,  0.690743240000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 48    coordinates: [  0.024076570000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 48  - symbol: Ca # 49    coordinates: [  0.357409900000000,  0.357409900000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 50    coordinates: [  0.000000000000000,  0.642590100000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 51    coordinates: [  0.642590100000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 52    coordinates: [  0.975923430000000,  0.309256760000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 53    coordinates: [  0.333333330000000,  0.024076570000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 54    coordinates: [  0.690743240000000,  0.666666670000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 48  - symbol: Ca # 55    coordinates: [  0.024076570000000,  0.690743240000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 56    coordinates: [  0.666666670000000,  0.975923430000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 57    coordinates: [  0.309256760000000,  0.333333330000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 58    coordinates: [  0.642590100000000,  0.642590100000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 59    coordinates: [  0.000000000000000,  0.357409900000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 60    coordinates: [  0.357409900000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 48  - symbol: Ru # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 62  - symbol: Ru # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 101.070000    reduced_to: 62  - symbol: Ru # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 101.070000    reduced_to: 62supercell:  lattice:  - [     9.100544149999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.550272080000000,     7.881302430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.097575709999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.810654380000000,  0.839233820000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.028579440000000,  0.189345620000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.160766180000000,  0.971420560000000,  0.399536900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.505900490000000,  0.143987710000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.638087220000000,  0.494099510000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.856012290000000,  0.361912780000000,  0.433796430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.189345620000000,  0.160766180000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.971420560000000,  0.810654380000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.839233820000000,  0.028579440000000,  0.600463100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.494099510000000,  0.856012290000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.143987710000000,  0.638087220000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.361912780000000,  0.505900490000000,  0.566203570000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.477321040000000,  0.172567160000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.695246110000000,  0.522678960000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.827432840000000,  0.304753890000000,  0.732870230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.172567160000000,  0.477321040000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.304753890000000,  0.827432840000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.522678960000000,  0.695246110000000,  0.767129770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.856012290000000,  0.494099510000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.638087220000000,  0.143987710000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.505900490000000,  0.361912780000000,  0.933796430000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.160766180000000,  0.189345620000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.810654380000000,  0.971420560000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.028579440000000,  0.839233820000000,  0.899536900000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.143987710000000,  0.505900490000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.361912780000000,  0.856012290000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.494099510000000,  0.638087220000000,  0.066203570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.839233820000000,  0.810654380000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.971420560000000,  0.160766180000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.189345620000000,  0.028579440000000,  0.100463100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.522678960000000,  0.827432840000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.304753890000000,  0.477321040000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.172567160000000,  0.695246110000000,  0.267129770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.827432840000000,  0.522678960000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.477321040000000,  0.304753890000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.695246110000000,  0.172567160000000,  0.232870230000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Ca # 43    coordinates: [  0.690743240000000,  0.024076570000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.333333330000000,  0.309256760000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 45    coordinates: [  0.975923430000000,  0.666666670000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 46    coordinates: [  0.309256760000000,  0.975923430000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 47    coordinates: [  0.666666670000000,  0.690743240000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 48    coordinates: [  0.024076570000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 48  - symbol: Ca # 49    coordinates: [  0.357409900000000,  0.357409900000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 50    coordinates: [  0.000000000000000,  0.642590100000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 51    coordinates: [  0.642590100000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 52    coordinates: [  0.975923430000000,  0.309256760000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 53    coordinates: [  0.333333330000000,  0.024076570000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 54    coordinates: [  0.690743240000000,  0.666666670000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 48  - 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