# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2588e282-702d-40c3-bc71-82f0df3b94be/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 KRb2ZrOF5 / I4mm (107) / materials id 39542](https://mdr.nims.go.jp/datasets/aeb1a120-6dfd-4902-99b9-1dbba1b676eb) ## 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: "I4mm" number: 107 Hall_symbol: "I 4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Rb # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.268833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.268833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.768833740000000 ] mass: 85.467800 reduced_to: 61 - symbol: Zr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.016106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.016106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.016106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.516106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.516106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.516106130000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.516106130000000 ] mass: 91.224000 reduced_to: 73born_effective_charge:- # 1 (F) - [ -1.316981470000000, 0.497497490000000, -0.139385270000000 ] - [ 0.497497490000000, -1.316981470000000, 0.139385270000000 ] - [ -0.197846810000000, 0.197846810000000, -0.820213920000000 ]- # 2 (F) - [ -1.316981470000000, -0.497497490000000, 0.139385270000000 ] - [ -0.497497490000000, -1.316981470000000, 0.139385270000000 ] - [ 0.197846810000000, 0.197846810000000, -0.820213920000000 ]- # 3 (F) - [ -1.316981470000000, -0.497497490000000, -0.139385270000000 ] - [ -0.497497490000000, -1.316981470000000, -0.139385270000000 ] - [ -0.197846810000000, -0.197846810000000, -0.820213920000000 ]- # 4 (F) - [ -1.316981470000000, 0.497497490000000, 0.139385270000000 ] - [ 0.497497490000000, -1.316981470000000, -0.139385270000000 ] - [ 0.197846810000000, -0.197846810000000, -0.820213920000000 ]- # 5 (F) - [ -0.929798430000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.929798430000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.934075940000000 ]- # 6 (K) - [ 1.253898620000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.253898620000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.353754880000000 ]- # 7 (O) - [ -1.228010310000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.228010310000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.855092650000000 ]- # 8 (Rb) - [ 1.248276350000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.268489210000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.161135490000000 ]- # 9 (Rb) - [ 1.268489210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.248276350000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.161135490000000 ]- # 10 (Zr) - [ 3.655070460000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.655070460000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.393998410000000 ]dielectric_constant: - 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