# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1b03b83-c568-4aa4-b537-869d33f61278/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 Rb2CdO2 / Pbcn (60) / materials id 28364](https://mdr.nims.go.jp/datasets/8186bc6e-5072-4972-9fe3-09df3ee6f6e3) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.594786500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.386224880000000, 0.000000000000000 ] # b - 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symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.036005100000000, 0.750000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.094386045438481, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156587032055783, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158749206619090 ] # c*unit_cell: lattice: - [ 10.594786500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.386224880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.299244080000000 ] # c points: - symbol: O # 1 coordinates: [ 0.095123900000000, 0.189447160000000, 0.017424360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.095123900000000, 0.810552840000000, 0.517424360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.404876100000000, 0.689447160000000, 0.017424360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.595123900000000, 0.310552840000000, 0.982575640000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Rb # 54 coordinates: [ 0.155420550000000, 0.805487130000000, 0.449858160000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.155420550000000, 0.305487130000000, 0.949858160000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.155420550000000, 0.805487130000000, 0.949858160000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.155420550000000, 0.194512870000000, 0.199858160000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.155420550000000, 0.694512870000000, 0.199858160000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.155420550000000, 0.194512870000000, 0.699858160000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.155420550000000, 0.694512870000000, 0.699858160000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.655420550000000, 0.055487130000000, 0.300141840000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.655420550000000, 0.555487130000000, 0.300141840000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.655420550000000, 0.055487130000000, 0.800141840000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.655420550000000, 0.555487130000000, 0.800141840000000 ] mass: 85.467800 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.500000000000000, 0.231997450000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.731997450000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.500000000000000, 0.231997450000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.731997450000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.500000000000000, 0.268002550000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.768002550000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.500000000000000, 0.268002550000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.768002550000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.481997450000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.000000000000000, 0.981997450000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.481997450000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.000000000000000, 0.981997450000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.018002550000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.000000000000000, 0.518002550000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.018002550000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.000000000000000, 0.518002550000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.901356070000000, -0.348645000000000, -0.040322730000000 ] - [ -0.378837240000000, -1.981597290000000, -0.188017950000000 ] - [ 0.033465890000000, 0.082848070000000, -2.341634530000000 ]- # 2 (O) - [ -1.901356070000001, 0.348645000000000, -0.040322730000000 ] - [ 0.378837240000000, -1.981597290000000, 0.188017950000000 ] - [ 0.033465890000000, -0.082848070000000, -2.341634530000000 ]- # 3 (O) - [ -1.901356070000001, 0.348645000000000, 0.040322730000000 ] - [ 0.378837240000000, -1.981597290000000, -0.188017950000000 ] - [ -0.033465890000000, 0.082848070000000, -2.341634530000000 ]- # 4 (O) - [ -1.901356070000001, 0.348645000000000, 0.040322730000000 ] - [ 0.378837240000000, -1.981597290000000, -0.188017950000000 ] - [ -0.033465890000000, 0.082848070000000, -2.341634530000000 ]- # 5 (O) - [ -1.901356070000001, -0.348645000000000, -0.040322730000000 ] - [ -0.378837240000000, -1.981597290000000, -0.188017950000000 ] - [ 0.033465890000000, 0.082848070000000, -2.341634530000000 ]- # 6 (O) - [ -1.901356070000001, 0.348645000000000, -0.040322730000000 ] - [ 0.378837240000000, -1.981597290000000, 0.188017950000000 ] - [ 0.033465890000000, -0.082848070000000, -2.341634530000000 ]- # 7 (O) - [ -1.901356070000001, -0.348645000000000, 0.040322730000000 ] - [ -0.378837240000000, -1.981597290000000, 0.188017950000000 ] - [ -0.033465890000000, -0.082848070000000, -2.341634530000000 ]- # 8 (O) - [ -1.901356070000001, -0.348645000000000, 0.040322730000000 ] - [ -0.378837240000000, -1.981597290000000, 0.188017950000000 ] - [ -0.033465890000000, -0.082848070000000, -2.341634530000000 ]- # 9 (Rb) - [ 1.300379510000000, 0.074700380000000, -0.061674090000000 ] - [ 0.155207960000000, 1.234337070000000, -0.117235430000000 ] - [ -0.001196960000000, -0.089435140000000, 1.067636690000000 ]- # 10 (Rb) - [ 1.300379510000000, -0.074700380000000, 0.061674090000000 ] - [ -0.155207960000000, 1.234337070000000, -0.117235430000000 ] - [ 0.001196960000000, -0.089435140000000, 1.067636690000000 ]- # 11 (Rb) - [ 1.300379510000000, -0.074700380000000, -0.061674090000000 ] - [ -0.155207960000000, 1.234337070000000, 0.117235430000000 ] - [ -0.001196960000000, 0.089435140000000, 1.067636690000000 ]- # 12 (Rb) - [ 1.300379510000000, 0.074700380000000, 0.061674090000000 ] - [ 0.155207960000000, 1.234337070000000, 0.117235430000000 ] - [ 0.001196960000000, 0.089435140000000, 1.067636690000000 ]- # 13 (Rb) - [ 1.300379510000000, 0.074700380000000, -0.061674090000000 ] - [ 0.155207960000000, 1.234337070000000, -0.117235430000000 ] - [ -0.001196960000000, -0.089435140000000, 1.067636690000000 ]- # 14 (Rb) - [ 1.300379510000000, -0.074700380000000, 0.061674090000000 ] - [ -0.155207960000000, 1.234337070000000, -0.117235430000000 ] - [ 0.001196960000000, -0.089435140000000, 1.067636690000000 ]- # 15 (Rb) - [ 1.300379510000000, 0.074700380000000, 0.061674090000000 ] - [ 0.155207960000000, 1.234337070000000, 0.117235430000000 ] - [ 0.001196960000000, 0.089435140000000, 1.067636690000000 ]- # 16 (Rb) - [ 1.300379510000000, -0.074700380000000, -0.061674090000000 ] - [ -0.155207960000000, 1.234337070000000, 0.117235430000000 ] - [ -0.001196960000000, 0.089435140000000, 1.067636690000000 ]- # 17 (Cd) - [ 1.201953120000000, 0.000000000000000, -0.149401890000000 ] - [ 0.000000000000000, 1.494520440000000, 0.000000000000000 ] - [ -0.048268510000000, 0.000000000000000, 2.547995660000000 ]- # 18 (Cd) - [ 1.201953120000000, 0.000000000000000, -0.149401890000000 ] - [ 0.000000000000000, 1.494520440000000, 0.000000000000000 ] - [ -0.048268510000000, 0.000000000000000, 2.547995660000000 ]- # 19 (Cd) - [ 1.201953120000000, 0.000000000000000, 0.149401890000000 ] - [ 0.000000000000000, 1.494520440000000, 0.000000000000000 ] - [ 0.048268510000000, 0.000000000000000, 2.547995660000000 ]- # 20 (Cd) - [ 1.201953120000000, 0.000000000000000, 0.149401890000000 ] - [ 0.000000000000000, 1.494520440000000, 0.000000000000000 ] - [ 0.048268510000000, 0.000000000000000, 2.547995660000000 ]dielectric_constant: - [ 3.675860970000000, 0.000000000000000, 0.000000000000000 ] - 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