# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea45107a-ff1f-46b1-9566-68517e59fa43/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 CsNb(BO3)2 / Pmn2_1 (31) / materials id 6257](https://mdr.nims.go.jp/datasets/37d08b38-9259-41be-91f3-9b9f547e7f05) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.596508230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005475909999999, 0.000000000000000 ] # b - 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symbol: Nb # 108 coordinates: [ 0.500000000000000, 0.958437083333333, 0.833380570000000 ] mass: 92.906380 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.250000000000000, 0.154962963333333, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.750000000000000, 0.154962963333333, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.250000000000000, 0.488296296666667, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.750000000000000, 0.488296296666667, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.250000000000000, 0.821629630000000, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.750000000000000, 0.821629630000000, 0.723566350000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.178370370000000, 0.223566350000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.178370370000000, 0.223566350000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 117 coordinates: [ 0.000000000000000, 0.511703703333333, 0.223566350000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 118 coordinates: [ 0.500000000000000, 0.511703703333333, 0.223566350000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 119 coordinates: [ 0.000000000000000, 0.845037036666667, 0.223566350000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 120 coordinates: [ 0.500000000000000, 0.845037036666667, 0.223566350000000 ] mass: 132.905452 reduced_to: 115born_effective_charge:- # 1 (B) - [ 3.565376010000000, -0.447171450000000, -0.954727390000000 ] - [ -0.137900550000000, 0.766074770000000, 0.395644120000000 ] - [ -0.821694230000000, 0.842211290000000, 3.631114750000000 ]- # 2 (B) - [ 3.565376010000001, -0.447171450000000, 0.954727390000000 ] - [ -0.137900550000000, 0.766074770000000, -0.395644120000000 ] - [ 0.821694230000000, -0.842211290000000, 3.631114750000000 ]- # 3 (B) - [ 3.565376010000001, 0.447171450000000, -0.954727390000000 ] - [ 0.137900550000000, 0.766074770000000, -0.395644120000000 ] - 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