# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df984372-ae1f-4505-8f21-e301fe1b2e29/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 Na4Ga3Si3BrO12 / P-43n (218) / materials id 23659](https://mdr.nims.go.jp/datasets/9baa2485-e963-44e5-9d70-aacb517731c0)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.024993840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.024993840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.024993840000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.319967200000000,  0.319967200000000,  0.680032800000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.680032800000000,  0.319967200000000,  0.319967200000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.180032800000000,  0.819967200000000,  0.819967200000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.819967200000000,  0.180032800000000,  0.819967200000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.180032800000000,  0.180032800000000,  0.180032800000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.819967200000000,  0.819967200000000,  0.180032800000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.680032800000000,  0.680032800000000,  0.680032800000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.319967200000000,  0.680032800000000,  0.319967200000000 ]    mass: 22.989769  - symbol: Ga # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Si # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: O  # 23    coordinates: [  0.429645490000000,  0.135482930000000,  0.151742100000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.348257900000000,  0.635482930000000,  0.070354510000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.635482930000000,  0.070354510000000,  0.348257900000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.848257900000000,  0.429645490000000,  0.864517070000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.151742100000000,  0.570354510000000,  0.864517070000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.864517070000000,  0.151742100000000,  0.570354510000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.070354510000000,  0.348257900000000,  0.635482930000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.570354510000000,  0.135482930000000,  0.848257900000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.929645490000000,  0.348257900000000,  0.364517070000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.848257900000000,  0.570354510000000,  0.135482930000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.651742100000000,  0.635482930000000,  0.929645490000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.070354510000000,  0.651742100000000,  0.364517070000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.651742100000000,  0.364517070000000,  0.070354510000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.348257900000000,  0.364517070000000,  0.929645490000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.429645490000000,  0.864517070000000,  0.848257900000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.135482930000000,  0.848257900000000,  0.570354510000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.929645490000000,  0.651742100000000,  0.635482930000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.364517070000000,  0.929645490000000,  0.348257900000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.635482930000000,  0.929645490000000,  0.651742100000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.151742100000000,  0.429645490000000,  0.135482930000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.364517070000000,  0.070354510000000,  0.651742100000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.135482930000000,  0.151742100000000,  0.429645490000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.864517070000000,  0.848257900000000,  0.429645490000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.570354510000000,  0.864517070000000,  0.151742100000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.110803399728415,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.110803399728415,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110803399728415 ] # c*unit_cell:  lattice:  - [     9.024993840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.024993840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.024993840000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.319967200000000,  0.319967200000000,  0.680032800000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.680032800000000,  0.319967200000000,  0.319967200000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.180032800000000,  0.819967200000000,  0.819967200000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.819967200000000,  0.180032800000000,  0.819967200000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.180032800000000,  0.180032800000000,  0.180032800000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.819967200000000,  0.819967200000000,  0.180032800000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.680032800000000,  0.680032800000000,  0.680032800000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.319967200000000,  0.680032800000000,  0.319967200000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.429645490000000,  0.135482930000000,  0.151742100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.348257900000000,  0.635482930000000,  0.070354510000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.635482930000000,  0.070354510000000,  0.348257900000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.848257900000000,  0.429645490000000,  0.864517070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.151742100000000,  0.570354510000000,  0.864517070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.864517070000000,  0.151742100000000,  0.570354510000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.070354510000000,  0.348257900000000,  0.635482930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.570354510000000,  0.135482930000000,  0.848257900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.929645490000000,  0.348257900000000,  0.364517070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.848257900000000,  0.570354510000000,  0.135482930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.651742100000000,  0.635482930000000,  0.929645490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.070354510000000,  0.651742100000000,  0.364517070000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.651742100000000,  0.364517070000000,  0.070354510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.348257900000000,  0.364517070000000,  0.929645490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.429645490000000,  0.864517070000000,  0.848257900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.135482930000000,  0.848257900000000,  0.570354510000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.929645490000000,  0.651742100000000,  0.635482930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.364517070000000,  0.929645490000000,  0.348257900000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.635482930000000,  0.929645490000000,  0.651742100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.151742100000000,  0.429645490000000,  0.135482930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.364517070000000,  0.070354510000000,  0.651742100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.135482930000000,  0.151742100000000,  0.429645490000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.864517070000000,  0.848257900000000,  0.429645490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.570354510000000,  0.864517070000000,  0.151742100000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [     9.024993840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.024993840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.024993840000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.319967200000000,  0.319967200000000,  0.680032800000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.680032800000000,  0.319967200000000,  0.319967200000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.180032800000000,  0.819967200000000,  0.819967200000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.819967200000000,  0.180032800000000,  0.819967200000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.180032800000000,  0.180032800000000,  0.180032800000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.819967200000000,  0.819967200000000,  0.180032800000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.680032800000000,  0.680032800000000,  0.680032800000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.319967200000000,  0.680032800000000,  0.319967200000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.429645490000000,  0.135482930000000,  0.151742100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.348257900000000,  0.635482930000000,  0.070354510000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.635482930000000,  0.070354510000000,  0.348257900000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.848257900000000,  0.429645490000000,  0.864517070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.151742100000000,  0.570354510000000,  0.864517070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.864517070000000,  0.151742100000000,  0.570354510000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.070354510000000,  0.348257900000000,  0.635482930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.570354510000000,  0.135482930000000,  0.848257900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.929645490000000,  0.348257900000000,  0.364517070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.848257900000000,  0.570354510000000,  0.135482930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.651742100000000,  0.635482930000000,  0.929645490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.070354510000000,  0.651742100000000,  0.364517070000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.651742100000000,  0.364517070000000,  0.070354510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.348257900000000,  0.364517070000000,  0.929645490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.429645490000000,  0.864517070000000,  0.848257900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.135482930000000,  0.848257900000000,  0.570354510000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.929645490000000,  0.651742100000000,  0.635482930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.364517070000000,  0.929645490000000,  0.348257900000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.635482930000000,  0.929645490000000,  0.651742100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.151742100000000,  0.429645490000000,  0.135482930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.364517070000000,  0.070354510000000,  0.651742100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.135482930000000,  0.151742100000000,  0.429645490000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.864517070000000,  0.848257900000000,  0.429645490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.570354510000000,  0.864517070000000,  0.151742100000000 ]    mass: 15.999400    reduced_to: 46displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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