# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e835bd1e-0ffd-43d8-912e-df9a9afbcc25/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 Rb2ZnH4 / Pnma (62) / materials id 697575](https://mdr.nims.go.jp/datasets/a54e92c1-cf64-4991-b41e-e325d76a9a74) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.042290240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.900898290000000, 0.000000000000000 ] # b - 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symbol: H # 85 coordinates: [ 0.480800890000000, 0.375000000000000, 0.094676040000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.980800890000000, 0.375000000000000, 0.094676040000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.480800890000000, 0.875000000000000, 0.094676040000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.980800890000000, 0.875000000000000, 0.094676040000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.269199110000000, 0.125000000000000, 0.594676040000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.769199110000000, 0.125000000000000, 0.594676040000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.269199110000000, 0.625000000000000, 0.594676040000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.769199110000000, 0.625000000000000, 0.594676040000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.019199110000000, 0.125000000000000, 0.905323960000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.519199110000000, 0.125000000000000, 0.905323960000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.019199110000000, 0.625000000000000, 0.905323960000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.519199110000000, 0.625000000000000, 0.905323960000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.346626490000000, 0.375000000000000, 0.932266940000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.846626490000000, 0.375000000000000, 0.932266940000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.346626490000000, 0.875000000000000, 0.932266940000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.846626490000000, 0.875000000000000, 0.932266940000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.096626490000000, 0.375000000000000, 0.567733060000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.596626490000000, 0.375000000000000, 0.567733060000000 ] mass: 1.007940 reduced_to: 101 - 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symbol: H # 112 coordinates: [ 0.903373510000000, 0.625000000000000, 0.432266940000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.155739980000000, 0.000000000000000, 0.002661430000000 ] - [ 0.000000000000000, 1.078939810000000, 0.000000000000000 ] - [ -0.017401110000000, 0.000000000000000, 1.111451480000000 ]- # 2 (Rb) - [ 1.155739980000000, 0.000000000000000, -0.002661430000000 ] - [ 0.000000000000000, 1.078939810000000, 0.000000000000000 ] - [ 0.017401110000000, 0.000000000000000, 1.111451480000000 ]- # 3 (Rb) - [ 1.155739980000000, 0.000000000000000, 0.002661430000000 ] - [ 0.000000000000000, 1.078939810000000, 0.000000000000000 ] - [ -0.017401110000000, 0.000000000000000, 1.111451480000000 ]- # 4 (Rb) - [ 1.155739980000000, 0.000000000000000, -0.002661430000000 ] - [ 0.000000000000000, 1.078939810000000, 0.000000000000000 ] - [ 0.017401110000000, 0.000000000000000, 1.111451480000000 ]- # 5 (Rb) - [ 1.052357000000000, 0.000000000000000, -0.016806330000000 ] - 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