# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fc3fcbe-1bff-4278-9899-58e67c177a13/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 Rb2CO3 / P2_1/c (14) / materials id 4138](https://mdr.nims.go.jp/datasets/2a80d620-eb95-42de-936c-771f4077ea81) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.885132510000000, 0.000000000000000, -0.074845970000000 ] # a - [ 0.000000000000000, 10.039673270000000, 0.000000000000000 ] # b - 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[ -1.162132130000000, -0.005001870000000, 0.105209480000000 ] - [ -0.032909970000000, -2.381252930000000, -0.407990900000000 ] - [ 0.096770820000000, -0.364916040000000, -0.978708460000000 ]- # 15 (O) - [ -1.162132130000000, 0.005001870000000, 0.105209480000000 ] - [ 0.032909970000000, -2.381252930000000, 0.407990900000000 ] - [ 0.096770820000000, 0.364916040000000, -0.978708460000000 ]- # 16 (O) - [ -1.162132130000000, -0.005001870000000, 0.105209480000000 ] - [ -0.032909970000000, -2.381252930000000, -0.407990900000000 ] - [ 0.096770820000000, -0.364916040000000, -0.978708460000000 ]- # 17 (Rb) - [ 1.290559730000000, 0.052670470000000, -0.043386800000000 ] - [ 0.054274750000000, 1.283239420000000, 0.018913840000000 ] - [ -0.061403360000000, 0.039162310000000, 1.346800930000000 ]- # 18 (Rb) - [ 1.290559730000000, -0.052670470000000, -0.043386800000000 ] - [ -0.054274750000000, 1.283239420000000, -0.018913840000000 ] - [ -0.061403360000000, -0.039162310000000, 1.346800930000000 ]- # 19 (Rb) - [ 1.290559730000000, 0.052670470000000, -0.043386800000000 ] - [ 0.054274750000000, 1.283239420000000, 0.018913840000000 ] - [ -0.061403360000000, 0.039162310000000, 1.346800930000000 ]- # 20 (Rb) - [ 1.290559730000000, -0.052670470000000, -0.043386800000000 ] - [ -0.054274750000000, 1.283239420000000, -0.018913840000000 ] - [ -0.061403360000000, -0.039162310000000, 1.346800930000000 ]- # 21 (Rb) - [ 1.269897080000000, -0.002160710000000, 0.010060420000000 ] - [ 0.006048510000000, 1.238349010000000, -0.038445600000000 ] - [ 0.025551630000000, -0.093913960000000, 1.084392240000000 ]- # 22 (Rb) - [ 1.269897080000000, 0.002160710000000, 0.010060420000000 ] - [ -0.006048510000000, 1.238349010000000, 0.038445600000000 ] - [ 0.025551630000000, 0.093913960000000, 1.084392240000000 ]- # 23 (Rb) - [ 1.269897080000000, -0.002160710000000, 0.010060420000000 ] - [ 0.006048510000000, 1.238349010000000, -0.038445600000000 ] - [ 0.025551630000000, -0.093913960000000, 1.084392240000000 ]- # 24 (Rb) - 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