# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d142daef-41aa-491f-9a5d-62036517bea6/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 Na4Ga3Si3IO12 / P-43n (218) / materials id 40226](https://mdr.nims.go.jp/datasets/113991fe-2f9e-42dd-86a7-420ec3096c65) ## 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: - [ 9.104887070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.104887070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.104887070000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: Na # 9 coordinates: [ 0.808078620000000, 0.808078620000000, 0.191921380000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.808078620000000, 0.191921380000000, 0.808078620000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.191921380000000, 0.808078620000000, 0.808078620000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.191921380000000, 0.191921380000000, 0.191921380000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.308078620000000, 0.308078620000000, 0.691921380000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.308078620000000, 0.691921380000000, 0.308078620000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.691921380000000, 0.308078620000000, 0.308078620000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.691921380000000, 0.691921380000000, 0.691921380000000 ] mass: 22.989769 - symbol: O # 17 coordinates: [ 0.564320130000000, 0.862722590000000, 0.153167550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.564320130000000, 0.137277410000000, 0.846832450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.846832450000000, 0.564320130000000, 0.137277410000000 ] mass: 15.999400 - 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symbol: Si # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 46supercell: lattice: - [ 9.104887070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.104887070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.104887070000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 4 - 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