# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d30c76f8-3556-48cc-b38f-ce8962c2c452/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 Rb2H4Pt / P4_2/mnm (136) / materials id 642735](https://mdr.nims.go.jp/datasets/2b7ae19f-8288-4442-a0f2-f8f2ad1b3466) ## 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: - [ 5.783080000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.783080000000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.202240430000000, 0.797759570000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.702240430000000, 0.702240430000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.297759570000000, 0.297759570000000, 0.000000000000000 ] mass: 1.007940 - symbol: Pt # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.172918237340656, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.172918237340656, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121395499635264 ] # c*unit_cell: lattice: - [ 5.783080000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.783080000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.237537659999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - 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symbol: H # 85 coordinates: [ 0.351120215000000, 0.351120215000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.851120215000000, 0.351120215000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.351120215000000, 0.851120215000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.851120215000000, 0.851120215000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.148879785000000, 0.148879785000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.648879785000000, 0.148879785000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.148879785000000, 0.648879785000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.648879785000000, 0.648879785000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.148879785000000, 0.148879785000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.648879785000000, 0.148879785000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.148879785000000, 0.648879785000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.648879785000000, 0.648879785000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105born_effective_charge:- # 1 (Rb) - [ 1.111067400000000, 0.005288780000000, 0.000000000000000 ] - [ -0.005288780000000, 1.111067400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051206200000000 ]- # 2 (Rb) - [ 1.111067400000000, -0.005288780000000, 0.000000000000000 ] - [ 0.005288780000000, 1.111067400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051206200000000 ]- # 3 (Rb) - [ 1.111067400000000, 0.005288780000000, 0.000000000000000 ] - [ -0.005288780000000, 1.111067400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051206200000000 ]- # 4 (Rb) - [ 1.111067400000000, -0.005288780000000, 0.000000000000000 ] - [ 0.005288780000000, 1.111067400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051206200000000 ]- # 5 (H) - [ -0.024241750000000, -0.079326250000000, 0.000000000000000 ] - [ -0.079326250000000, -0.024241750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.914685070000000 ]- # 6 (H) - [ -0.024241750000000, 0.079326250000000, 0.000000000000000 ] - [ 0.079326250000000, -0.024241750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.914685070000000 ]- # 7 (H) - [ -0.024241750000000, -0.079326250000000, 0.000000000000000 ] - [ -0.079326250000000, -0.024241750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.914685070000000 ]- # 8 (H) - [ -0.024241750000000, 0.079326250000000, 0.000000000000000 ] - [ 0.079326250000000, -0.024241750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.914685070000000 ]- # 9 (H) - [ -0.498883240000000, 0.402494430000000, 0.000000000000000 ] - [ 0.402494430000000, -0.498883240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.064779650000000 ]- # 10 (H) - [ -0.498883240000000, 0.402494430000000, 0.000000000000000 ] - [ 0.402494430000000, -0.498883240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.064779650000000 ]- # 11 (H) - [ -0.498883240000000, -0.402494430000000, 0.000000000000000 ] - [ -0.402494430000000, -0.498883240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.064779650000000 ]- # 12 (H) - [ -0.498883240000000, -0.402494430000000, 0.000000000000000 ] - [ -0.402494430000000, -0.498883240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.064779650000000 ]- # 13 (Pt) - [ -1.175884800000000, -0.779688950000000, 0.000000000000000 ] - [ -0.779688950000000, -1.175884800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.402601550000000 ]- # 14 (Pt) - [ -1.175884800000000, 0.779688950000000, 0.000000000000000 ] - [ 0.779688950000000, -1.175884800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.402601550000000 ]dielectric_constant: - [ 2.947761460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.947761460000000, 0.000000000000000 ] - 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