# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2de1eb29-7858-420c-8d46-8dac6ba3d41f/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 RbH2OF / Pnma (62) / materials id 23700](https://mdr.nims.go.jp/datasets/c3ab25b3-950d-4e82-88f7-8d4ec77f59e8) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.951478220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.153571489999999, 0.000000000000000 ] # b - 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symbol: Rb # 108 coordinates: [ 0.622824200000000, 0.750000000000000, 0.961492370000000 ] mass: 85.467800 reduced_to: 103 - symbol: Rb # 109 coordinates: [ 0.127175800000000, 0.250000000000000, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.627175800000000, 0.250000000000000, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.127175800000000, 0.583333333333333, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.627175800000000, 0.583333333333333, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.127175800000000, 0.916666666666667, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.627175800000000, 0.916666666666667, 0.461492370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.372824200000000, 0.083333333333333, 0.538507630000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 116 coordinates: [ 0.872824200000000, 0.083333333333333, 0.538507630000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 117 coordinates: [ 0.372824200000000, 0.416666666666667, 0.538507630000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 118 coordinates: [ 0.872824200000000, 0.416666666666667, 0.538507630000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 119 coordinates: [ 0.372824200000000, 0.750000000000000, 0.538507630000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 120 coordinates: [ 0.872824200000000, 0.750000000000000, 0.538507630000000 ] mass: 85.467800 reduced_to: 115born_effective_charge:- # 1 (H) - [ 0.336097260000000, 0.194491210000000, 0.054518520000000 ] - [ 0.232760930000000, 1.023752620000000, 0.425962230000000 ] - [ 0.061986010000000, 0.381063080000000, 0.454347030000000 ]- # 2 (H) - [ 0.336097260000000, -0.194491210000000, 0.054518520000000 ] - [ -0.232760930000000, 1.023752620000000, -0.425962230000000 ] - [ 0.061986010000000, -0.381063080000000, 0.454347030000000 ]- # 3 (H) - [ 0.336097260000000, -0.194491210000000, -0.054518520000000 ] - [ -0.232760930000000, 1.023752620000000, 0.425962230000000 ] - 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