# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4779a04b-240a-4094-a60b-220c9bd9ab52/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 Rb3ClO / P6_3/mmc (194) / materials id 772199](https://mdr.nims.go.jp/datasets/d4405159-f20c-4361-b783-bde41dfa2e28) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.561811460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.780905730000000, 6.548720830000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.163722280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.163722280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.163722280000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.163722280000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.262022160000000, -0.125817310000000, -0.178647530000000 ] - [ -0.125817310000000, 1.116740840000000, 0.103142200000000 ] - [ -0.161913740000000, 0.093480940000000, 1.280332720000000 ]- # 2 (Rb) - [ 1.262022160000000, -0.125817310000000, 0.178647530000000 ] - [ -0.125817310000000, 1.116740840000000, -0.103142200000000 ] - [ 0.161913740000000, -0.093480940000000, 1.280332720000000 ]- # 3 (Rb) - [ 1.139623690000000, 0.137043560000000, 0.000000000000000 ] - [ 0.137043560000000, 0.981379420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 4 (Rb) - [ 1.044100183304178, -0.000000001772956, 0.000000000497854 ] - [ -0.000000002042380, 1.334662816695822, 0.206284399137691 ] - [ -0.000000001277031, 0.186961882211883, 1.280332720000000 ]- # 5 (Rb) - [ 1.044100183304178, -0.000000001772956, -0.000000000497854 ] - [ -0.000000002042380, 1.334662816695822, -0.206284399137691 ] - [ 0.000000001277031, -0.186961882211883, 1.280332720000000 ]- # 6 (Rb) - [ 0.902257283114943, -0.000000001235070, 0.000000000000000 ] - [ -0.000000000941606, 1.218745826885057, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 7 (Rb) - [ 1.139623691885057, -0.137043559205126, 0.000000000000000 ] - [ -0.137043558618197, 0.981379418114943, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 8 (Rb) - [ 1.262022156695822, 0.125817312177093, 0.178647530497854 ] - [ 0.125817311638243, 1.116740843304178, 0.103142199137691 ] - [ 0.161913738722969, 0.093480942211883, 1.280332720000000 ]- # 9 (Rb) - [ 1.262022156695822, 0.125817312177093, -0.178647530497854 ] - [ 0.125817311638243, 1.116740843304178, -0.103142199137691 ] - [ -0.161913738722969, -0.093480942211883, 1.280332720000000 ]- # 10 (Rb) - [ 1.262022156695822, 0.125817312177093, 0.178647530497854 ] - [ 0.125817311638243, 1.116740843304178, 0.103142199137691 ] - [ 0.161913738722969, 0.093480942211883, 1.280332720000000 ]- # 11 (Rb) - [ 1.262022156695822, 0.125817312177093, -0.178647530497854 ] - [ 0.125817311638243, 1.116740843304178, -0.103142199137691 ] - [ -0.161913738722969, -0.093480942211883, 1.280332720000000 ]- # 12 (Rb) - [ 1.139623691885057, -0.137043559205126, 0.000000000000000 ] - [ -0.137043558618197, 0.981379418114943, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 13 (Rb) - [ 0.902257283114943, -0.000000001235070, 0.000000000000000 ] - [ -0.000000000941606, 1.218745826885057, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 14 (Rb) - [ 1.044100183304178, -0.000000001772956, -0.000000000497854 ] - [ -0.000000002042380, 1.334662816695822, -0.206284399137691 ] - [ 0.000000001277031, -0.186961882211883, 1.280332720000000 ]- # 15 (Rb) - [ 1.044100183304178, -0.000000001772956, 0.000000000497854 ] - [ -0.000000002042380, 1.334662816695822, 0.206284399137691 ] - [ -0.000000001277031, 0.186961882211883, 1.280332720000000 ]- # 16 (Rb) - [ 1.139623690000000, 0.137043560000000, 0.000000000000000 ] - [ 0.137043560000000, 0.981379420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.120305280000000 ]- # 17 (Rb) - [ 1.262022160000000, -0.125817310000000, -0.178647530000000 ] - [ -0.125817310000000, 1.116740840000000, 0.103142200000000 ] - [ -0.161913740000000, 0.093480940000000, 1.280332720000000 ]- # 18 (Rb) - [ 1.262022160000000, -0.125817310000000, 0.178647530000000 ] - [ -0.125817310000000, 1.116740840000000, -0.103142200000000 ] - [ 0.161913740000000, -0.093480940000000, 1.280332720000000 ]- # 19 (Cl) - [ -1.307935000000000, 0.000000000000000, 0.000000000000000 ] - 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[ 0.000000000000000, -1.307935000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.270189610000000 ]- # 25 (O) - [ -2.017650600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.017650600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.432583370000000 ]- # 26 (O) - [ -2.408816170000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.408816170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.462339910000000 ]- # 27 (O) - [ -2.408816170000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408816170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.462339910000000 ]- # 28 (O) - [ -2.017650600000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.017650600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.432583370000000 ]- # 29 (O) - [ -2.017650600000000, -0.000000000000000, 0.000000000000000 ] - 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