# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38538beb-a3b0-445b-aa54-da38a9c35de0/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 NaZr2ZnF11 / C2/m (12) / materials id 15141](https://mdr.nims.go.jp/datasets/18959231-486d-4167-9717-7cfb7a9af99e) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Zn # 102 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zr # 105 coordinates: [ 0.992934200000000, 0.250000000000000, 0.381750240000000 ] mass: 91.224000 reduced_to: 105 - symbol: Zr # 106 coordinates: [ 0.992934200000000, 0.750000000000000, 0.381750240000000 ] mass: 91.224000 reduced_to: 105 - symbol: Zr # 107 coordinates: [ 0.992934200000000, 0.250000000000000, 0.881750240000000 ] mass: 91.224000 reduced_to: 105 - symbol: Zr # 108 coordinates: [ 0.992934200000000, 0.750000000000000, 0.881750240000000 ] mass: 91.224000 reduced_to: 105 - symbol: Zr # 109 coordinates: [ 0.007065800000000, 0.250000000000000, 0.118249760000000 ] mass: 91.224000 reduced_to: 109 - symbol: Zr # 110 coordinates: [ 0.007065800000000, 0.750000000000000, 0.118249760000000 ] mass: 91.224000 reduced_to: 109 - 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symbol: Zr # 120 coordinates: [ 0.507065800000000, 0.500000000000000, 0.618249760000000 ] mass: 91.224000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.713998060000000, -0.223874920000000, 0.153573690000000 ] - [ -0.238631590000000, -1.915452150000000, 0.516375480000000 ] - [ 0.158411900000000, 0.447047510000000, -0.928676400000000 ]- # 2 (F) - [ -0.713998060000000, 0.223874920000000, 0.153573690000000 ] - [ 0.238631590000000, -1.915452150000000, -0.516375480000000 ] - [ 0.158411900000000, -0.447047510000000, -0.928676400000000 ]- # 3 (F) - [ -0.713998060000000, -0.223874920000000, 0.153573690000000 ] - [ -0.238631590000000, -1.915452150000000, 0.516375480000000 ] - [ 0.158411900000000, 0.447047510000000, -0.928676400000000 ]- # 4 (F) - [ -0.713998060000000, 0.223874920000000, 0.153573690000000 ] - [ 0.238631590000000, -1.915452150000000, -0.516375480000000 ] - [ 0.158411900000000, -0.447047510000000, -0.928676400000000 ]- # 5 (F) - [ -0.987170890000000, -0.000000000000000, 0.965403410000000 ] - 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