# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d1d71c3-fe3c-4b8d-bafe-fe91b6ad72f2/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 Na4Ga3Si3B(HO3)4 / P-43n (218) / materials id 534870](https://mdr.nims.go.jp/datasets/6e68af9c-997d-4674-ba91-d6e494bddd64)

## 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:  - [     8.949470979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.949470979999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.949470979999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: Ga # 3    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: H  # 9    coordinates: [  0.579523360000000,  0.579523360000000,  0.420476640000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.579523360000000,  0.420476640000000,  0.579523360000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.079523360000000,  0.079523360000000,  0.920476640000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.079523360000000,  0.920476640000000,  0.079523360000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.420476640000000,  0.579523360000000,  0.579523360000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.420476640000000,  0.420476640000000,  0.420476640000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.920476640000000,  0.920476640000000,  0.920476640000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.920476640000000,  0.079523360000000,  0.079523360000000 ]    mass: 1.007940  - symbol: Na # 17    coordinates: [  0.829402700000000,  0.829402700000000,  0.170597300000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.829402700000000,  0.170597300000000,  0.829402700000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.170597300000000,  0.829402700000000,  0.829402700000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.170597300000000,  0.170597300000000,  0.170597300000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.329402700000000,  0.329402700000000,  0.670597300000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.329402700000000,  0.670597300000000,  0.329402700000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.670597300000000,  0.329402700000000,  0.329402700000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.670597300000000,  0.670597300000000,  0.670597300000000 ]    mass: 22.989769  - symbol: O  # 25    coordinates: [  0.575587080000000,  0.866202550000000,  0.150404090000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.575587080000000,  0.133797450000000,  0.849595910000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.849595910000000,  0.575587080000000,  0.133797450000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.849595910000000,  0.424412920000000,  0.866202550000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.866202550000000,  0.150404090000000,  0.575587080000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.866202550000000,  0.849595910000000,  0.424412920000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.075587080000000,  0.349595910000000,  0.633797450000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.075587080000000,  0.650404090000000,  0.366202550000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.133797450000000,  0.849595910000000,  0.575587080000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.133797450000000,  0.150404090000000,  0.424412920000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.150404090000000,  0.575587080000000,  0.866202550000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.150404090000000,  0.424412920000000,  0.133797450000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.349595910000000,  0.366202550000000,  0.924412920000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.349595910000000,  0.633797450000000,  0.075587080000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.366202550000000,  0.075587080000000,  0.650404090000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.366202550000000,  0.924412920000000,  0.349595910000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.424412920000000,  0.866202550000000,  0.849595910000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.424412920000000,  0.133797450000000,  0.150404090000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.633797450000000,  0.075587080000000,  0.349595910000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.633797450000000,  0.924412920000000,  0.650404090000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.650404090000000,  0.366202550000000,  0.075587080000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.650404090000000,  0.633797450000000,  0.924412920000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.924412920000000,  0.349595910000000,  0.366202550000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.924412920000000,  0.650404090000000,  0.633797450000000 ]    mass: 15.999400  - symbol: Si # 49    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.111738448254067,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111738448254067,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111738448254067 ] # c*unit_cell:  lattice:  - [     8.949470979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.949470979999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.949470979999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.579523360000000,  0.579523360000000,  0.420476640000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.579523360000000,  0.420476640000000,  0.579523360000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.079523360000000,  0.079523360000000,  0.920476640000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.079523360000000,  0.920476640000000,  0.079523360000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.420476640000000,  0.579523360000000,  0.579523360000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.420476640000000,  0.420476640000000,  0.420476640000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.920476640000000,  0.920476640000000,  0.920476640000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.920476640000000,  0.079523360000000,  0.079523360000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.829402700000000,  0.829402700000000,  0.170597300000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.829402700000000,  0.170597300000000,  0.829402700000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.170597300000000,  0.829402700000000,  0.829402700000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.170597300000000,  0.170597300000000,  0.170597300000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.329402700000000,  0.329402700000000,  0.670597300000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.329402700000000,  0.670597300000000,  0.329402700000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.670597300000000,  0.329402700000000,  0.329402700000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.670597300000000,  0.670597300000000,  0.670597300000000 ]    mass: 22.989769    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.575587080000000,  0.866202550000000,  0.150404090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.575587080000000,  0.133797450000000,  0.849595910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.849595910000000,  0.575587080000000,  0.133797450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.849595910000000,  0.424412920000000,  0.866202550000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.866202550000000,  0.150404090000000,  0.575587080000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.866202550000000,  0.849595910000000,  0.424412920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.075587080000000,  0.349595910000000,  0.633797450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.075587080000000,  0.650404090000000,  0.366202550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.133797450000000,  0.849595910000000,  0.575587080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.133797450000000,  0.150404090000000,  0.424412920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.150404090000000,  0.575587080000000,  0.866202550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.150404090000000,  0.424412920000000,  0.133797450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.349595910000000,  0.366202550000000,  0.924412920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.349595910000000,  0.633797450000000,  0.075587080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.366202550000000,  0.075587080000000,  0.650404090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.366202550000000,  0.924412920000000,  0.349595910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.424412920000000,  0.866202550000000,  0.849595910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.424412920000000,  0.133797450000000,  0.150404090000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.633797450000000,  0.075587080000000,  0.349595910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.633797450000000,  0.924412920000000,  0.650404090000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.650404090000000,  0.366202550000000,  0.075587080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.650404090000000,  0.633797450000000,  0.924412920000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.924412920000000,  0.349595910000000,  0.366202550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.924412920000000,  0.650404090000000,  0.633797450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 54supercell:  lattice:  - [     8.949470979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.949470979999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.949470979999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.579523360000000,  0.579523360000000,  0.420476640000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.579523360000000,  0.420476640000000,  0.579523360000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.079523360000000,  0.079523360000000,  0.920476640000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.079523360000000,  0.920476640000000,  0.079523360000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.420476640000000,  0.579523360000000,  0.579523360000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.420476640000000,  0.420476640000000,  0.420476640000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.920476640000000,  0.920476640000000,  0.920476640000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.920476640000000,  0.079523360000000,  0.079523360000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.829402700000000,  0.829402700000000,  0.170597300000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.829402700000000,  0.170597300000000,  0.829402700000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.170597300000000,  0.829402700000000,  0.829402700000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.170597300000000,  0.170597300000000,  0.170597300000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.329402700000000,  0.329402700000000,  0.670597300000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.329402700000000,  0.670597300000000,  0.329402700000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.670597300000000,  0.329402700000000,  0.329402700000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.670597300000000,  0.670597300000000,  0.670597300000000 ]    mass: 22.989769    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.575587080000000,  0.866202550000000,  0.150404090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.575587080000000,  0.133797450000000,  0.849595910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.849595910000000,  0.575587080000000,  0.133797450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.849595910000000,  0.424412920000000,  0.866202550000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.866202550000000,  0.150404090000000,  0.575587080000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.866202550000000,  0.849595910000000,  0.424412920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.075587080000000,  0.349595910000000,  0.633797450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.075587080000000,  0.650404090000000,  0.366202550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.133797450000000,  0.849595910000000,  0.575587080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.133797450000000,  0.150404090000000,  0.424412920000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.150404090000000,  0.575587080000000,  0.866202550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.150404090000000,  0.424412920000000,  0.133797450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.349595910000000,  0.366202550000000,  0.924412920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.349595910000000,  0.633797450000000,  0.075587080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.366202550000000,  0.075587080000000,  0.650404090000000 ]    mass: 15.999400    reduced_to: 39  - 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