# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a50d3cee-90c5-4333-9462-70363ceeee72/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 NaAgO / I4/mmm (139) / materials id 6983](https://mdr.nims.go.jp/datasets/9ca9c987-316f-4101-a2a0-589b6917d02a)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    -4.679186865000000,     4.679186865000000,     2.314686375000000 ] # a  - [     4.679186865000000,    -4.679186865000000,     2.314686375000000 ] # b  - [     4.679186865000000,     4.679186865000000,    -2.314686375000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.309186910000000,  0.309186910000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.690813090000000,  0.000000000000000,  0.690813090000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.309186910000000,  0.000000000000000,  0.309186910000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.690813090000000,  0.690813090000000 ]    mass: 15.999400  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.837175800000000,  0.337175800000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.162824200000000,  0.500000000000000,  0.662824200000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.837175800000000,  0.500000000000000,  0.337175800000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.162824200000000,  0.662824200000000 ]    mass: 22.989769  - symbol: Ag # 9    coordinates: [  0.842248770000000,  0.842248770000000,  0.684497540000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.157751230000000,  0.842248770000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.842248770000000,  0.157751230000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.157751230000000,  0.157751230000000,  0.315502460000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.106856172755135,     0.216011985641035 ] # a*  - [     0.106856172755135,     0.000000000000000,     0.216011985641035 ] # b*  - [     0.106856172755135,     0.106856172755135,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.358373730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.358373730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.629372750000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.309186910000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.690813090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.309186910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.690813090000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.809186910000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.190813090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.809186910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.190813090000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.337175800000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.662824200000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.337175800000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.662824200000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.837175800000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.162824200000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.837175800000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 16    coordinates: [  0.162824200000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Ag # 17    coordinates: [  0.842248770000000,  0.842248770000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.842248770000000,  0.157751230000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.157751230000000,  0.842248770000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.157751230000000,  0.157751230000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.342248770000000,  0.342248770000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 22    coordinates: [  0.342248770000000,  0.657751230000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 23    coordinates: [  0.657751230000000,  0.342248770000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 24    coordinates: [  0.657751230000000,  0.657751230000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 20supercell:  lattice:  - [     9.358373730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.358373730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.888118250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.309186910000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.309186910000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.309186910000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.690813090000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.690813090000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.690813090000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.309186910000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.309186910000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.309186910000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.690813090000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.690813090000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.690813090000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.809186910000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.809186910000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.809186910000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.190813090000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.190813090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.190813090000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.809186910000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.809186910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.809186910000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.190813090000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.190813090000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 24    coordinates: [  0.190813090000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: Na # 25    coordinates: [  0.337175800000000,  0.000000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.337175800000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.337175800000000,  0.000000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.662824200000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.662824200000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.662824200000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.337175800000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.000000000000000,  0.337175800000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.337175800000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 34    coordinates: [  0.662824200000000,  0.000000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.662824200000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 36    coordinates: [  0.662824200000000,  0.000000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 37    coordinates: [  0.837175800000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 38    coordinates: [  0.837175800000000,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 39    coordinates: [  0.837175800000000,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 40    coordinates: [  0.500000000000000,  0.162824200000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.162824200000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.162824200000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 43    coordinates: [  0.500000000000000,  0.837175800000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 44    coordinates: [  0.500000000000000,  0.837175800000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 45    coordinates: [  0.500000000000000,  0.837175800000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 46    coordinates: [  0.162824200000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 47    coordinates: [  0.162824200000000,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 48    coordinates: [  0.162824200000000,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 34  - symbol: Ag # 49    coordinates: [  0.842248770000000,  0.842248770000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.842248770000000,  0.842248770000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 51    coordinates: [  0.842248770000000,  0.842248770000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 52    coordinates: [  0.842248770000000,  0.157751230000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 53    coordinates: [  0.842248770000000,  0.157751230000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 54    coordinates: [  0.842248770000000,  0.157751230000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 55    coordinates: [  0.157751230000000,  0.842248770000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.157751230000000,  0.842248770000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 57    coordinates: [  0.157751230000000,  0.842248770000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 58    coordinates: [  0.157751230000000,  0.157751230000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 59    coordinates: [  0.157751230000000,  0.157751230000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 60    coordinates: [  0.157751230000000,  0.157751230000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 61    coordinates: [  0.342248770000000,  0.342248770000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 62    coordinates: [  0.342248770000000,  0.342248770000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 63    coordinates: [  0.342248770000000,  0.342248770000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 64    coordinates: [  0.342248770000000,  0.657751230000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 65    coordinates: [  0.342248770000000,  0.657751230000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 52  - 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