# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a41f988-c8f2-49a3-96b3-bbfa1bc4e509/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 CsRb2PdF5 / P4/mbm (127) / materials id 8202](https://mdr.nims.go.jp/datasets/5a68829f-8322-467f-9cba-f247e6320bfd) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.562108700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.562108700000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Rb # 11 coordinates: [ 0.324543570000000, 0.175456430000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.175456430000000, 0.675456430000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.675456430000000, 0.824543570000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.824543570000000, 0.324543570000000, 0.500000000000000 ] mass: 85.467800 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - 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symbol: Rb # 112 coordinates: [ 0.912271785000000, 0.662271785000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Cs # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137born_effective_charge:- # 1 (F) - [ -0.906523490000000, -0.235102770000000, 0.339240260000000 ] - [ -0.235102770000000, -0.906523490000000, 0.339240260000000 ] - [ 0.351826820000000, 0.351826820000000, -1.165171950000000 ]- # 2 (F) - [ -0.906523490000000, -0.235102770000000, -0.339240260000000 ] - [ -0.235102770000000, -0.906523490000000, -0.339240260000000 ] - [ -0.351826820000000, -0.351826820000000, -1.165171950000000 ]- # 3 (F) - [ -0.906523490000000, 0.235102770000000, 0.339240260000000 ] - [ 0.235102770000000, -0.906523490000000, -0.339240260000000 ] - [ 0.351826820000000, -0.351826820000000, -1.165171950000000 ]- # 4 (F) - [ -0.906523490000000, 0.235102770000000, -0.339240260000000 ] - [ 0.235102770000000, -0.906523490000000, 0.339240260000000 ] - [ -0.351826820000000, 0.351826820000000, -1.165171950000000 ]- # 5 (F) - [ -0.906523490000000, -0.235102770000000, -0.339240260000000 ] - [ -0.235102770000000, -0.906523490000000, -0.339240260000000 ] - [ -0.351826820000000, -0.351826820000000, -1.165171950000000 ]- # 6 (F) - [ -0.906523490000000, 0.235102770000000, 0.339240260000000 ] - [ 0.235102770000000, -0.906523490000000, -0.339240260000000 ] - [ 0.351826820000000, -0.351826820000000, -1.165171950000000 ]- # 7 (F) - [ -0.906523490000000, 0.235102770000000, -0.339240260000000 ] - [ 0.235102770000000, -0.906523490000000, 0.339240260000000 ] - [ -0.351826820000000, 0.351826820000000, -1.165171950000000 ]- # 8 (F) - [ -0.906523490000000, -0.235102770000000, 0.339240260000000 ] - [ -0.235102770000000, -0.906523490000000, 0.339240260000000 ] - [ 0.351826820000000, 0.351826820000000, -1.165171950000000 ]- # 9 (F) - [ -1.244497830000000, 0.063611230000000, 0.000000000000000 ] - [ -0.063611230000000, -1.244497830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290967870000000 ]- # 10 (F) - [ -1.244497830000000, -0.063611230000000, 0.000000000000000 ] - [ 0.063611230000000, -1.244497830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290967870000000 ]- # 11 (Rb) - [ 1.277677190000000, -0.026628270000000, 0.000000000000000 ] - [ -0.026628270000000, 1.277677190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.324587700000000 ]- # 12 (Rb) - [ 1.277677190000000, 0.026628270000000, 0.000000000000000 ] - [ 0.026628270000000, 1.277677190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.324587700000000 ]- # 13 (Rb) - [ 1.277677190000000, -0.026628270000000, 0.000000000000000 ] - [ -0.026628270000000, 1.277677190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.324587700000000 ]- # 14 (Rb) - [ 1.277677190000000, 0.026628270000000, 0.000000000000000 ] - [ 0.026628270000000, 1.277677190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.324587700000000 ]- # 15 (Pd) - [ 0.969195030000000, 1.032164940000000, 0.000000000000000 ] - [ 1.032164940000000, 0.969195030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.024750010000000 ]- # 16 (Pd) - [ 0.969195030000000, -1.032164940000000, 0.000000000000000 ] - 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