# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/572cd891-4433-4484-a3b3-f5f8ac529b20/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 Na4Al3Si3IO12 / P-43n (218) / materials id 23655](https://mdr.nims.go.jp/datasets/680d8772-7fef-4408-84f0-41764a7a2406) ## 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: - [ 9.033713770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.033713770000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: O # 23 coordinates: [ 0.141722270000000, 0.553485880000000, 0.848639150000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.348639150000000, 0.053485880000000, 0.641722270000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.641722270000000, 0.651360850000000, 0.946514120000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.141722270000000, 0.446514120000000, 0.151360850000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.151360850000000, 0.858277730000000, 0.553485880000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.151360850000000, 0.141722270000000, 0.446514120000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.858277730000000, 0.446514120000000, 0.848639150000000 ] mass: 15.999400 - 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symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.141722270000000, 0.553485880000000, 0.848639150000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.348639150000000, 0.053485880000000, 0.641722270000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.641722270000000, 0.651360850000000, 0.946514120000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.141722270000000, 0.446514120000000, 0.151360850000000 ] mass: 15.999400 reduced_to: 26 - 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