# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1988de64-f3ff-42d5-b6c9-7b56d8cffbcf/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 NaSr3NbO6 / R-3c (167) / materials id 6361](https://mdr.nims.go.jp/datasets/f27fd1be-636a-4c09-8c28-6e928dbbd6a3)

## 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:  - [     4.874820480000005,     2.814478919999997,     3.862083529999996 ] # a  - [    -4.874820479999995,     2.814478919999997,     3.862083529999996 ] # b  - [     0.000000000000005,    -5.628957840000003,     3.862083529999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.055124000000000,  0.926134120000002,  0.718438170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.926134130000000,  0.718438160000002,  0.055124000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.718438170000000,  0.055123990000002,  0.926134130000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.781561830000000,  0.573865860000002,  0.444876000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.573865860000000,  0.444876000000002,  0.781561830000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.444876000000000,  0.781561830000002,  0.573865860000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.944876000000000,  0.073865880000001,  0.281561830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.073865870000000,  0.281561840000001,  0.944876000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.281561830000000,  0.944876010000001,  0.073865870000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.218438170000000,  0.426134140000001,  0.555124000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.555124000000000,  0.218438170000001,  0.426134140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.426134140000000,  0.555124000000001,  0.218438170000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Sr # 15    coordinates: [  0.102638860000000,  0.750000000000001,  0.397361150000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.397361150000001,  0.102638860000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.397361150000000,  0.102638860000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.897361140000000,  0.250000000000002,  0.602638850000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.250000000000000,  0.602638850000002,  0.897361140000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.602638850000000,  0.897361140000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.102567879586819,     0.059217592813474,     0.086309198323666 ] # a*  - [    -0.102567879586819,     0.059217592813474,     0.086309198323666 ] # b*  - [    -0.000000000000000,    -0.118435185626948,     0.086309198323666 ] # c*unit_cell:  lattice:  - [     9.749640960000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.874820480000000,     8.443436760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.586250590000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.488558570000000,  0.848127260000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359568700000000,  0.511441430000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.151872740000000,  0.640431300000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.181460600000000,  0.155225230000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.973764630000000,  0.818539400000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.844774770000000,  0.026235370000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.511441430000000,  0.151872740000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.640431300000000,  0.488558570000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.848127260000000,  0.359568700000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.818539400000000,  0.844774770000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.155225230000000,  0.973764630000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.026235370000000,  0.181460600000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.155225230000000,  0.181460600000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.026235370000000,  0.844774770000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.818539400000000,  0.973764630000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.848127260000000,  0.488558570000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.640431300000000,  0.151872740000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.511441430000000,  0.359568700000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.178108100000000,  0.485206070000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.307097970000000,  0.821891900000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.514793930000000,  0.692902030000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.485206070000000,  0.178108100000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.821891900000000,  0.307097970000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.692902030000000,  0.514793930000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.821891900000000,  0.514793930000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.692902030000000,  0.178108100000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.485206070000000,  0.307097970000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.514793930000000,  0.821891900000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.307097970000000,  0.485206070000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.178108100000000,  0.692902030000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.844774770000000,  0.818539400000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.973764630000000,  0.155225230000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.181460600000000,  0.026235370000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.151872740000000,  0.511441430000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.488558570000000,  0.640431300000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.359568700000000,  0.848127260000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.685972190000000,  0.019305520000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.333333330000000,  0.314027810000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.980694480000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.314027810000000,  0.980694480000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.666666670000000,  0.685972190000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.019305520000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.352638860000000,  0.352638860000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.000000000000000,  0.647361140000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.647361140000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.980694480000000,  0.314027810000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.333333330000000,  0.019305520000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.685972190000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 55    coordinates: [  0.019305520000000,  0.685972190000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 56    coordinates: [  0.666666670000000,  0.980694480000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 57    coordinates: [  0.314027810000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 58    coordinates: [  0.647361140000000,  0.647361140000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.352638860000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 60    coordinates: [  0.352638860000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Nb # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 62  - symbol: Nb # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 92.906380    reduced_to: 62  - symbol: Nb # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 92.906380    reduced_to: 61  - symbol: Nb # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 92.906380    reduced_to: 62supercell:  lattice:  - [     9.749640960000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.874820480000000,     8.443436760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.586250590000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.488558570000000,  0.848127260000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359568700000000,  0.511441430000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.151872740000000,  0.640431300000000,  0.566565430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.181460600000000,  0.155225230000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.973764630000000,  0.818539400000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.844774770000000,  0.026235370000000,  0.600101230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.511441430000000,  0.151872740000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.640431300000000,  0.488558570000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.848127260000000,  0.359568700000000,  0.433434570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.818539400000000,  0.844774770000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.155225230000000,  0.973764630000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.026235370000000,  0.181460600000000,  0.399898770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.155225230000000,  0.181460600000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.026235370000000,  0.844774770000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.818539400000000,  0.973764630000000,  0.899898770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.848127260000000,  0.488558570000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.640431300000000,  0.151872740000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.511441430000000,  0.359568700000000,  0.933434570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.178108100000000,  0.485206070000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.307097970000000,  0.821891900000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.514793930000000,  0.692902030000000,  0.766767900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.485206070000000,  0.178108100000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.821891900000000,  0.307097970000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.692902030000000,  0.514793930000000,  0.733232100000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.821891900000000,  0.514793930000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.692902030000000,  0.178108100000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.485206070000000,  0.307097970000000,  0.233232100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.514793930000000,  0.821891900000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.307097970000000,  0.485206070000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.178108100000000,  0.692902030000000,  0.266767900000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.844774770000000,  0.818539400000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.973764630000000,  0.155225230000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.181460600000000,  0.026235370000000,  0.100101230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.151872740000000,  0.511441430000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.488558570000000,  0.640431300000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.359568700000000,  0.848127260000000,  0.066565430000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.685972190000000,  0.019305520000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.333333330000000,  0.314027810000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.980694480000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.314027810000000,  0.980694480000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.666666670000000,  0.685972190000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.019305520000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.352638860000000,  0.352638860000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.000000000000000,  0.647361140000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.647361140000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.980694480000000,  0.314027810000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.333333330000000,  0.019305520000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.685972190000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - 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