# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39b0a194-dd2d-4300-b984-d76261513f8a/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 Rb2H4Pd / P4_2/mnm (136) / materials id 644494](https://mdr.nims.go.jp/datasets/8ba433b9-a20f-4357-bedc-edd63487db15) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.770225810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.770225810000000, 0.000000000000000 ] # b - 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symbol: H # 76 coordinates: [ 0.851032775000000, 0.648967225000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.351032775000000, 0.148967225000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.851032775000000, 0.148967225000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.351032775000000, 0.648967225000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.851032775000000, 0.648967225000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.101032775000000, 0.101032775000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.601032775000000, 0.101032775000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.101032775000000, 0.601032775000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.601032775000000, 0.601032775000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.101032775000000, 0.101032775000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.601032775000000, 0.101032775000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.101032775000000, 0.601032775000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.601032775000000, 0.601032775000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.398967225000000, 0.398967225000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.898967225000000, 0.398967225000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.398967225000000, 0.898967225000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.898967225000000, 0.898967225000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.398967225000000, 0.398967225000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.898967225000000, 0.398967225000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.398967225000000, 0.898967225000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.898967225000000, 0.898967225000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: Pd # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105born_effective_charge:- # 1 (Rb) - [ 1.095443800000000, 0.021123510000000, 0.000000000000000 ] - [ -0.021123510000000, 1.095443800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.042554170000000 ]- # 2 (Rb) - [ 1.095443800000000, -0.021123510000000, 0.000000000000000 ] - [ 0.021123510000000, 1.095443800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.042554170000000 ]- # 3 (Rb) - [ 1.095443800000000, 0.021123510000000, 0.000000000000000 ] - [ -0.021123510000000, 1.095443800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.042554170000000 ]- # 4 (Rb) - [ 1.095443800000000, -0.021123510000000, 0.000000000000000 ] - [ 0.021123510000000, 1.095443800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.042554170000000 ]- # 5 (H) - [ -0.119519430000000, -0.132438710000000, 0.000000000000000 ] - [ -0.132438710000000, -0.119519430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.909431170000000 ]- # 6 (H) - [ -0.119519430000000, 0.132438710000000, 0.000000000000000 ] - [ 0.132438710000000, -0.119519430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.909431170000000 ]- # 7 (H) - [ -0.119519430000000, -0.132438710000000, 0.000000000000000 ] - [ -0.132438710000000, -0.119519430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.909431170000000 ]- # 8 (H) - [ -0.119519430000000, 0.132438710000000, 0.000000000000000 ] - [ 0.132438710000000, -0.119519430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.909431170000000 ]- # 9 (H) - [ -0.576600500000000, 0.324137010000000, 0.000000000000000 ] - [ 0.324137010000000, -0.576600500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.015341480000000 ]- # 10 (H) - [ -0.576600500000000, 0.324137010000000, 0.000000000000000 ] - [ 0.324137010000000, -0.576600500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.015341480000000 ]- # 11 (H) - [ -0.576600500000000, -0.324137010000000, 0.000000000000000 ] - [ -0.324137010000000, -0.576600500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.015341480000000 ]- # 12 (H) - [ -0.576600500000000, -0.324137010000000, 0.000000000000000 ] - [ -0.324137010000000, -0.576600500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.015341480000000 ]- # 13 (Pd) - [ -0.798647730000000, -0.507851490000000, 0.000000000000000 ] - [ -0.507851490000000, -0.798647730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.296928960000000 ]- # 14 (Pd) - [ -0.798647730000000, 0.507851490000000, 0.000000000000000 ] - [ 0.507851490000000, -0.798647730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.296928960000000 ]dielectric_constant: - [ 2.939468890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.939468890000000, 0.000000000000000 ] - 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