# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb1ff802-9562-4a12-9874-3bb9263c607c/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 RbPO3 / Cmcm (63) / materials id 548658](https://mdr.nims.go.jp/datasets/1a4def55-7bfd-470a-bddc-7dea02cf4c7a) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Rb # 108 coordinates: [ 0.750000000000000, 0.842352910000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 109 coordinates: [ 0.250000000000000, 0.157647090000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 110 coordinates: [ 0.750000000000000, 0.157647090000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 111 coordinates: [ 0.250000000000000, 0.157647090000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 112 coordinates: [ 0.750000000000000, 0.157647090000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 113 coordinates: [ 0.250000000000000, 0.157647090000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 114 coordinates: [ 0.750000000000000, 0.157647090000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.342352910000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 116 coordinates: [ 0.500000000000000, 0.342352910000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 117 coordinates: [ 0.000000000000000, 0.342352910000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 118 coordinates: [ 0.500000000000000, 0.342352910000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 119 coordinates: [ 0.000000000000000, 0.342352910000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 120 coordinates: [ 0.500000000000000, 0.342352910000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 103born_effective_charge:- # 1 (O) - [ -1.621536380000000, -0.255613020000000, 0.000000000000000 ] - [ -0.411712190000000, -1.360272940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.163244510000000 ]- # 2 (O) - [ -1.621536380000000, 0.255613020000000, 0.000000000000000 ] - [ 0.411712190000000, -1.360272940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.163244510000000 ]- # 3 (O) - [ -1.621536380000000, -0.255613020000000, 0.000000000000000 ] - [ -0.411712190000000, -1.360272940000000, 0.000000000000000 ] - 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