# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f60c031e-653c-43e4-9bb9-666180250041/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 SrIn2O4 / Pnma (62) / materials id 540688](https://mdr.nims.go.jp/datasets/d5cb7ac3-f3bf-49e3-802b-367e3ac41de7) ## 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.820790280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.279844340000000, 0.000000000000000 ] # b - 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symbol: O # 85 coordinates: [ 0.477266210000000, 0.062500000000000, 0.717368240000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.477266210000000, 0.312500000000000, 0.717368240000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.477266210000000, 0.562500000000000, 0.717368240000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.477266210000000, 0.812500000000000, 0.717368240000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.022733790000000, 0.187500000000000, 0.217368240000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.022733790000000, 0.437500000000000, 0.217368240000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.022733790000000, 0.687500000000000, 0.217368240000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.022733790000000, 0.937500000000000, 0.217368240000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.977266210000000, 0.062500000000000, 0.782631760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.977266210000000, 0.312500000000000, 0.782631760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.977266210000000, 0.562500000000000, 0.782631760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.977266210000000, 0.812500000000000, 0.782631760000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.418718560000000, 0.187500000000000, 0.925029420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.418718560000000, 0.437500000000000, 0.925029420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.418718560000000, 0.687500000000000, 0.925029420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.418718560000000, 0.937500000000000, 0.925029420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.581281440000000, 0.062500000000000, 0.074970580000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.581281440000000, 0.312500000000000, 0.074970580000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.581281440000000, 0.562500000000000, 0.074970580000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.581281440000000, 0.812500000000000, 0.074970580000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.918718560000000, 0.187500000000000, 0.574970580000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.918718560000000, 0.437500000000000, 0.574970580000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.918718560000000, 0.687500000000000, 0.574970580000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.918718560000000, 0.937500000000000, 0.574970580000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.081281440000000, 0.062500000000000, 0.425029420000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.081281440000000, 0.312500000000000, 0.425029420000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.081281440000000, 0.562500000000000, 0.425029420000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.081281440000000, 0.812500000000000, 0.425029420000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.657350810000000, 0.000000000000000, 0.014072180000000 ] - [ 0.000000000000000, 2.427200610000000, 0.000000000000000 ] - [ -0.072761490000000, 0.000000000000000, 2.484858090000000 ]- # 2 (Sr) - [ 2.657350810000000, 0.000000000000000, 0.014072180000000 ] - [ 0.000000000000000, 2.427200610000000, 0.000000000000000 ] - [ -0.072761490000000, 0.000000000000000, 2.484858090000000 ]- # 3 (Sr) - [ 2.657350810000000, 0.000000000000000, -0.014072180000000 ] - [ 0.000000000000000, 2.427200610000000, 0.000000000000000 ] - [ 0.072761490000000, 0.000000000000000, 2.484858090000000 ]- # 4 (Sr) - [ 2.657350810000000, 0.000000000000000, -0.014072180000000 ] - [ 0.000000000000000, 2.427200610000000, 0.000000000000000 ] - [ 0.072761490000000, 0.000000000000000, 2.484858090000000 ]- # 5 (In) - [ 3.106285720000000, 0.000000000000000, -0.263583300000000 ] - 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