# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75497301-455c-4f36-8399-1f3138cd03e5/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 Na2SeO4 / Fddd (70) / materials id 5141](https://mdr.nims.go.jp/datasets/060ea066-63e6-4a29-bdf5-37821e3c8993)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.081653455000000,     6.312422620000000 ] # a  - [     3.059733870000000,     0.000000000000000,     6.312422620000000 ] # b  - [     3.059733870000000,     5.081653455000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.932175840000000,  0.421761320000000,  0.766479300000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.766479300000000,  0.879583540000000,  0.932175840000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.370416460000000,  0.483520700000000,  0.828238680000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.317824160000000,  0.828238680000000,  0.483520700000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.828238680000000,  0.317824160000000,  0.370416460000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.421761320000000,  0.932175840000000,  0.879583540000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.879583540000000,  0.766479300000000,  0.421761320000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.483520700000000,  0.370416460000000,  0.317824160000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.185030620000000,  0.814969380000000,  0.185030620000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.435030620000000,  0.064969380000000,  0.435030620000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.814969380000000,  0.185030620000000,  0.814969380000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.064969380000000,  0.435030620000000,  0.064969380000000 ]    mass: 22.989769  - symbol: Se # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.163412904926924,     0.098393171519407,     0.079208891751928 ] # a*  - [     0.163412904926924,    -0.098393171519407,     0.079208891751928 ] # b*  - [     0.163412904926924,     0.098393171519407,    -0.079208891751928 ] # c*unit_cell:  lattice:  - [     6.119467740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.163306909999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.624845240000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.094120310000000,  0.349327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.405879690000000,  0.349327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.155879690000000,  0.099327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.655879690000000,  0.400672430000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.844120310000000,  0.099327570000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.905879690000000,  0.650672430000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.594120310000000,  0.650672430000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.344120310000000,  0.400672430000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.094120310000000,  0.849327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.405879690000000,  0.849327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.155879690000000,  0.599327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.655879690000000,  0.900672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.844120310000000,  0.599327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.905879690000000,  0.150672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.594120310000000,  0.150672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.344120310000000,  0.900672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.594120310000000,  0.349327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.905879690000000,  0.349327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.655879690000000,  0.099327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.155879690000000,  0.400672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.344120310000000,  0.099327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.405879690000000,  0.650672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.094120310000000,  0.650672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.844120310000000,  0.400672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.594120310000000,  0.849327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.905879690000000,  0.849327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.655879690000000,  0.599327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.155879690000000,  0.900672430000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.344120310000000,  0.599327570000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.405879690000000,  0.150672430000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.094120310000000,  0.150672430000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.844120310000000,  0.900672430000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.685030620000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.750000000000000,  0.435030620000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.000000000000000,  0.314969380000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.064969380000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.185030620000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 38    coordinates: [  0.750000000000000,  0.935030620000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 39    coordinates: [  0.000000000000000,  0.814969380000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 40    coordinates: [  0.750000000000000,  0.564969380000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.685030620000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 42    coordinates: [  0.250000000000000,  0.435030620000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 43    coordinates: [  0.500000000000000,  0.314969380000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 44    coordinates: [  0.250000000000000,  0.064969380000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 45    coordinates: [  0.500000000000000,  0.185030620000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 46    coordinates: [  0.250000000000000,  0.935030620000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.814969380000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 48    coordinates: [  0.250000000000000,  0.564969380000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Se # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 50supercell:  lattice:  - [    12.238935480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.163306909999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.624845240000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.047060155000000,  0.349327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.547060155000000,  0.349327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.202939845000000,  0.349327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.702939845000000,  0.349327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.077939845000000,  0.099327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.577939845000000,  0.099327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.327939845000000,  0.400672430000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.827939845000000,  0.400672430000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.422060155000000,  0.099327570000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.922060155000000,  0.099327570000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.452939845000000,  0.650672430000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.952939845000000,  0.650672430000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.297060155000000,  0.650672430000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.797060155000000,  0.650672430000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.172060155000000,  0.400672430000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.672060155000000,  0.400672430000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.047060155000000,  0.849327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.547060155000000,  0.849327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.202939845000000,  0.849327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.702939845000000,  0.849327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.077939845000000,  0.599327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.577939845000000,  0.599327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.327939845000000,  0.900672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.827939845000000,  0.900672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.422060155000000,  0.599327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.922060155000000,  0.599327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.452939845000000,  0.150672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.952939845000000,  0.150672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.297060155000000,  0.150672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.797060155000000,  0.150672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.172060155000000,  0.900672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.672060155000000,  0.900672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.297060155000000,  0.349327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.797060155000000,  0.349327570000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.452939845000000,  0.349327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.952939845000000,  0.349327570000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.327939845000000,  0.099327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.827939845000000,  0.099327570000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.077939845000000,  0.400672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.577939845000000,  0.400672430000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.172060155000000,  0.099327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.672060155000000,  0.099327570000000,  0.073031420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.202939845000000,  0.650672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.702939845000000,  0.650672430000000,  0.176968580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.047060155000000,  0.650672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.547060155000000,  0.650672430000000,  0.323031420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.422060155000000,  0.400672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.922060155000000,  0.400672430000000,  0.926968580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.297060155000000,  0.849327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.797060155000000,  0.849327570000000,  0.676968580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.452939845000000,  0.849327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.952939845000000,  0.849327570000000,  0.823031420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.327939845000000,  0.599327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.827939845000000,  0.599327570000000,  0.426968580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.077939845000000,  0.900672430000000,  0.573031420000000 ]    mass: 15.999400    reduced_to: 7  - 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