# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e31b564-ed2e-4d6c-a88d-99b3dadc4170/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 ZrSiO4 / I4_1/amd (141) / materials id 4820](https://mdr.nims.go.jp/datasets/8ffbfb3b-5a64-4bb9-bc36-485af603ec1c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"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, 2 ]primitive_cell: lattice: - 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symbol: O # 11 coordinates: [ 0.500000000000000, 0.315443110000000, 0.318962420000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.315443110000000, 0.000000000000000, 0.568962420000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.815443110000000, 0.931037580000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.815443110000000, 0.000000000000000, 0.181037580000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.184556890000000, 0.000000000000000, 0.181037580000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.684556890000000, 0.431037580000000 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - 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symbol: Zr # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -3.178882270000000, 0.000000000000000, 0.342684510000000 ] - [ -0.000000000000000, -1.138879220000000, 0.000000000000000 ] - [ 0.159414010000000, -0.000000000000000, -2.253690750000000 ]- # 2 (O) - [ -1.138879220000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.178882270000000, 0.342684510000000 ] - [ 0.000000000000000, 0.159414010000000, -2.253690750000001 ]- # 3 (O) - [ -1.138879220000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.178882270000000, -0.342684510000000 ] - [ -0.000000000000000, -0.159414010000000, -2.253690750000000 ]- # 4 (O) - [ -3.178882270000000, 0.000000000000000, -0.342684510000000 ] - [ -0.000000000000000, -1.138879220000000, -0.000000000000000 ] - [ -0.159414010000000, 0.000000000000000, -2.253690750000000 ]- # 5 (O) - [ -1.138879220000000, -0.000000000000000, -0.000000000000000 ] - 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