# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/953e51c2-095a-40d4-bfce-19ea9b285741/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 Na6S2O9 / Fm-3m (225) / materials id 16180](https://mdr.nims.go.jp/datasets/7ef90bd6-0544-4616-a7e1-68857812cbcc)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.831762700000000,     4.831762700000000 ] # a  - [     4.831762700000000,     0.000000000000000,     4.831762700000000 ] # b  - [     4.831762700000000,     4.831762700000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.661057960000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.338942040000000,  0.983173880000000,  0.338942040000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.338942040000000,  0.338942040000000,  0.983173880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.983173880000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.016826120000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.661057960000000,  0.016826120000000,  0.661057960000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.661057960000000,  0.661057960000000,  0.016826120000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.338942040000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400  - symbol: Na # 10    coordinates: [  0.236158080000000,  0.763841920000000,  0.236158080000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.763841920000000,  0.236158080000000,  0.236158080000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.236158080000000,  0.763841920000000,  0.763841920000000 ]    mass: 22.989769  - symbol: Na # 13    coordinates: [  0.763841920000000,  0.763841920000000,  0.236158080000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.236158080000000,  0.236158080000000,  0.763841920000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.763841920000000,  0.236158080000000,  0.763841920000000 ]    mass: 22.989769  - symbol: S  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.103481903198599,     0.103481903198599,     0.103481903198599 ] # a*  - [     0.103481903198599,    -0.103481903198599,     0.103481903198599 ] # b*  - [     0.103481903198599,     0.103481903198599,    -0.103481903198599 ] # c*unit_cell:  lattice:  - [     9.663525399999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.663525399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.663525399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.661057960000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.661057960000000,  0.338942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.661057960000000,  0.661057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.338942040000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.661057960000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.338942040000000,  0.661057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.338942040000000,  0.338942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.338942040000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.661057960000000,  0.161057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.661057960000000,  0.838942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.661057960000000,  0.161057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.338942040000000,  0.161057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.661057960000000,  0.838942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.338942040000000,  0.161057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.338942040000000,  0.838942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.338942040000000,  0.838942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.161057960000000,  0.661057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.161057960000000,  0.338942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.161057960000000,  0.661057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.838942040000000,  0.661057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.161057960000000,  0.338942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.838942040000000,  0.661057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.838942040000000,  0.338942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.838942040000000,  0.338942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.161057960000000,  0.161057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 30    coordinates: [  0.161057960000000,  0.838942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 31    coordinates: [  0.161057960000000,  0.161057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 32    coordinates: [  0.838942040000000,  0.161057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.161057960000000,  0.838942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 34    coordinates: [  0.838942040000000,  0.161057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 35    coordinates: [  0.838942040000000,  0.838942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 36    coordinates: [  0.838942040000000,  0.838942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Na # 37    coordinates: [  0.500000000000000,  0.236158080000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.236158080000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.763841920000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.763841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.236158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.763841920000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.500000000000000,  0.736158080000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 44    coordinates: [  0.236158080000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 45    coordinates: [  0.763841920000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.263841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.736158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 48    coordinates: [  0.500000000000000,  0.263841920000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.236158080000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 50    coordinates: [  0.736158080000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 51    coordinates: [  0.263841920000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.263841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.736158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 54    coordinates: [  0.000000000000000,  0.763841920000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.736158080000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 56    coordinates: [  0.736158080000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 57    coordinates: [  0.263841920000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.763841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.236158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 60    coordinates: [  0.000000000000000,  0.263841920000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: S  # 61    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 68    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 62supercell:  lattice:  - [     9.663525399999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.663525399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.663525399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.661057960000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.661057960000000,  0.338942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.661057960000000,  0.661057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.338942040000000,  0.661057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.661057960000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.338942040000000,  0.661057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.338942040000000,  0.338942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.338942040000000,  0.338942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.661057960000000,  0.161057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.661057960000000,  0.838942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.661057960000000,  0.161057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.338942040000000,  0.161057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.661057960000000,  0.838942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.338942040000000,  0.161057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.338942040000000,  0.838942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.338942040000000,  0.838942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.161057960000000,  0.661057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.161057960000000,  0.338942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.161057960000000,  0.661057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.838942040000000,  0.661057960000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.161057960000000,  0.338942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.838942040000000,  0.661057960000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.838942040000000,  0.338942040000000,  0.161057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.838942040000000,  0.338942040000000,  0.838942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.161057960000000,  0.161057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 30    coordinates: [  0.161057960000000,  0.838942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 31    coordinates: [  0.161057960000000,  0.161057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 32    coordinates: [  0.838942040000000,  0.161057960000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.161057960000000,  0.838942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 34    coordinates: [  0.838942040000000,  0.161057960000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 35    coordinates: [  0.838942040000000,  0.838942040000000,  0.661057960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 36    coordinates: [  0.838942040000000,  0.838942040000000,  0.338942040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Na # 37    coordinates: [  0.500000000000000,  0.236158080000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.236158080000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.763841920000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.763841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.236158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.763841920000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.500000000000000,  0.736158080000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 44    coordinates: [  0.236158080000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 45    coordinates: [  0.763841920000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.263841920000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.736158080000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 48    coordinates: [  0.500000000000000,  0.263841920000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.236158080000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - 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