# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61907f12-0c2c-494e-a395-f9ae077085a4/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 Rb3BAs2 / C2/c (15) / materials id 9718](https://mdr.nims.go.jp/datasets/2771d97f-0929-42a7-9f63-edbcde5519f2) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: Rb # 93 coordinates: [ 0.296608310000000, 0.026865885000000, 0.258979950000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 94 coordinates: [ 0.296608310000000, 0.526865885000000, 0.258979950000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 95 coordinates: [ 0.296608310000000, 0.026865885000000, 0.758979950000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 96 coordinates: [ 0.296608310000000, 0.526865885000000, 0.758979950000000 ] mass: 85.467800 reduced_to: 69born_effective_charge:- # 1 (B) - [ 2.436414040000000, -0.000000000000000, -2.098775960000000 ] - [ 0.000000000000000, -1.069311990000000, -0.000000000000000 ] - [ -2.078277540000000, 0.000000000000000, 0.240109200000000 ]- # 2 (B) - [ 2.436414040000000, -0.000000000000001, -2.098775960000000 ] - [ 0.000000000000000, -1.069311990000000, -0.000000000000000 ] - [ -2.078277540000000, 0.000000000000000, 0.240109200000000 ]- # 3 (As) - [ -2.863392790000000, 0.114816670000000, 0.997841910000000 ] - [ 0.031486450000000, -1.147325930000000, 0.001312420000000 ] - [ 0.984534460000000, -0.031670840000000, -1.799715610000000 ]- # 4 (As) - [ -2.863392790000000, -0.114816670000000, 0.997841910000000 ] - [ -0.031486450000000, -1.147325930000000, -0.001312420000000 ] - [ 0.984534460000000, 0.031670840000000, -1.799715610000000 ]- # 5 (As) - [ -2.863392790000000, -0.114816670000000, 0.997841910000000 ] - [ -0.031486450000000, -1.147325930000000, -0.001312420000000 ] - [ 0.984534460000000, 0.031670840000000, -1.799715610000000 ]- # 6 (As) - [ -2.863392790000000, 0.114816670000000, 0.997841910000000 ] - [ 0.031486450000000, -1.147325930000000, 0.001312420000000 ] - [ 0.984534460000000, -0.031670840000000, -1.799715610000000 ]- # 7 (Rb) - [ 1.323151630000000, -0.000000000000000, -0.145663000000000 ] - [ 0.000000000000000, 1.087593540000000, -0.000000000000000 ] - [ -0.092130820000000, 0.000000000000000, 1.279623300000000 ]- # 8 (Rb) - [ 1.323151630000000, -0.000000000000000, -0.145663000000000 ] - [ 0.000000000000000, 1.087593540000000, -0.000000000000000 ] - [ -0.092130820000000, 0.000000000000000, 1.279623300000000 ]- # 9 (Rb) - [ 0.983609950000000, -0.052615610000000, 0.124377570000000 ] - [ -0.049523230000000, 1.138185160000000, -0.069591050000000 ] - [ 0.100669720000000, -0.084280670000000, 1.039849360000000 ]- # 10 (Rb) - [ 0.983609950000000, 0.052615610000000, 0.124377570000000 ] - [ 0.049523230000000, 1.138185160000000, 0.069591050000000 ] - [ 0.100669720000000, 0.084280670000000, 1.039849360000000 ]- # 11 (Rb) - [ 0.983609950000000, -0.052615610000000, 0.124377570000000 ] - [ -0.049523230000000, 1.138185160000000, -0.069591050000000 ] - [ 0.100669720000000, -0.084280670000000, 1.039849360000000 ]- # 12 (Rb) - [ 0.983609950000000, 0.052615610000000, 0.124377570000000 ] - [ 0.049523230000000, 1.138185160000000, 0.069591050000000 ] - [ 0.100669720000000, 0.084280670000000, 1.039849360000000 ]dielectric_constant: - [ 5.857063370000000, 0.000000000000000, -1.078757470000000 ] - [ 0.000000000000000, 3.999582550000000, 0.000000000000000 ] - 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