# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ba9a90e-bab8-453b-a033-1aa87d146515/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 Na2SO4 / Fddd (70) / materials id 4770](https://mdr.nims.go.jp/datasets/d16ac56d-aaf2-4508-ade5-3c9f2852ab12)

## 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,     4.894199505000000,     6.155655185000000 ] # a  - [     2.935309270000000,     0.000000000000000,     6.155655185000000 ] # b  - [     2.935309270000000,     4.894199505000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.917891310000000,  0.445480970000000,  0.761723170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.874904550000000,  0.761723170000000,  0.445480970000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.761723170000000,  0.874904550000000,  0.917891310000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.445480970000000,  0.917891310000000,  0.874904550000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.332108690000000,  0.804519030000000,  0.488276830000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.375095450000000,  0.488276830000000,  0.804519030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.804519030000000,  0.332108690000000,  0.375095450000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.488276830000000,  0.375095450000000,  0.332108690000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.815090040000000,  0.184909960000000,  0.815090040000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.184909960000000,  0.815090040000000,  0.184909960000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.065090040000000,  0.434909960000000,  0.065090040000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.434909960000000,  0.065090040000000,  0.434909960000000 ]    mass: 22.989769  - symbol: S  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.170339802047503,     0.102161752803332,     0.081226122154859 ] # a*  - [     0.170339802047503,    -0.102161752803332,     0.081226122154859 ] # b*  - [     0.170339802047503,     0.102161752803332,    -0.081226122154859 ] # c*unit_cell:  lattice:  - [     5.870618540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.788399009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.311310369999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.103602070000000,  0.339807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.603602070000000,  0.660192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.396397930000000,  0.339807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.896397930000000,  0.660192760000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.146397930000000,  0.410192760000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.646397930000000,  0.089807240000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.353602070000000,  0.089807240000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.853602070000000,  0.410192760000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.103602070000000,  0.839807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.603602070000000,  0.160192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.396397930000000,  0.839807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.896397930000000,  0.160192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.146397930000000,  0.910192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.646397930000000,  0.589807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.353602070000000,  0.589807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.853602070000000,  0.910192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.603602070000000,  0.339807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.103602070000000,  0.660192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.896397930000000,  0.339807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.396397930000000,  0.660192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.646397930000000,  0.410192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.146397930000000,  0.089807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.853602070000000,  0.089807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.353602070000000,  0.410192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.603602070000000,  0.839807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.103602070000000,  0.160192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.896397930000000,  0.839807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.396397930000000,  0.160192760000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.646397930000000,  0.910192760000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.146397930000000,  0.589807240000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.853602070000000,  0.589807240000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.353602070000000,  0.910192760000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Na # 33    coordinates: [  0.500000000000000,  0.315090040000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.500000000000000,  0.684909960000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.750000000000000,  0.065090040000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.434909960000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.500000000000000,  0.815090040000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.184909960000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 39    coordinates: [  0.750000000000000,  0.565090040000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 40    coordinates: [  0.750000000000000,  0.934909960000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 41    coordinates: [  0.000000000000000,  0.315090040000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 42    coordinates: [  0.000000000000000,  0.684909960000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 43    coordinates: [  0.250000000000000,  0.065090040000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 44    coordinates: [  0.250000000000000,  0.434909960000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 45    coordinates: [  0.000000000000000,  0.815090040000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 46    coordinates: [  0.000000000000000,  0.184909960000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 47    coordinates: [  0.250000000000000,  0.565090040000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 48    coordinates: [  0.250000000000000,  0.934909960000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: S  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 50supercell:  lattice:  - [    11.741237079999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.788399009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.311310369999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.051801035000000,  0.339807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.551801035000000,  0.339807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.301801035000000,  0.660192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.801801035000000,  0.660192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.198198965000000,  0.339807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.698198965000000,  0.339807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.448198965000000,  0.660192760000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.948198965000000,  0.660192760000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.073198965000000,  0.410192760000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.573198965000000,  0.410192760000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.323198965000000,  0.089807240000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.823198965000000,  0.089807240000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.176801035000000,  0.089807240000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.676801035000000,  0.089807240000000,  0.068313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.426801035000000,  0.410192760000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.926801035000000,  0.410192760000000,  0.931686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.051801035000000,  0.839807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.551801035000000,  0.839807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.301801035000000,  0.160192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.801801035000000,  0.160192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.198198965000000,  0.839807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.698198965000000,  0.839807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.448198965000000,  0.160192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.948198965000000,  0.160192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.073198965000000,  0.910192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.573198965000000,  0.910192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.323198965000000,  0.589807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.823198965000000,  0.589807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.176801035000000,  0.589807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.676801035000000,  0.589807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.426801035000000,  0.910192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.926801035000000,  0.910192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.301801035000000,  0.339807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.801801035000000,  0.339807240000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.051801035000000,  0.660192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.551801035000000,  0.660192760000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.448198965000000,  0.339807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.948198965000000,  0.339807240000000,  0.318313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.198198965000000,  0.660192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.698198965000000,  0.660192760000000,  0.181686140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.323198965000000,  0.410192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.823198965000000,  0.410192760000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.073198965000000,  0.089807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.573198965000000,  0.089807240000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.426801035000000,  0.089807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.926801035000000,  0.089807240000000,  0.568313860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.176801035000000,  0.410192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.676801035000000,  0.410192760000000,  0.431686140000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.301801035000000,  0.839807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.801801035000000,  0.839807240000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.051801035000000,  0.160192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.551801035000000,  0.160192760000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.448198965000000,  0.839807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.948198965000000,  0.839807240000000,  0.818313860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.198198965000000,  0.160192760000000,  0.681686140000000 ]    mass: 15.999400    reduced_to: 7  - 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