# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a340b71-4223-4925-8e0b-96d37b2b869e/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 RbHO / P2_1 (4) / materials id 626721](https://mdr.nims.go.jp/datasets/5847d2eb-4ddc-48fc-b004-5e8cd0ba4a4b) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.141472800000000, 0.000000000000000, -0.158367590000000 ] # a - [ 0.000000000000000, 4.184303829999999, 0.000000000000000 ] # b - [ -1.867463810000000, 0.000000000000000, 5.394212690000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.861840320000000, 0.241661330000000, 0.723774890000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.138159680000000, 0.741661330000000, 0.276225110000000 ] mass: 85.467800 - symbol: H # 3 coordinates: [ 0.528424770000000, 0.093276680000000, 0.056800070000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.471575230000000, 0.593276680000000, 0.943199930000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.592868000000000, 0.267024980000000, 0.185464410000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.407132000000000, 0.767024980000000, 0.814535590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.244699424396347, 0.000000000000000, 0.084714368092150 ] # a* - [ 0.000000000000000, 0.238988381491408, 0.000000000000000 ] # b* - [ 0.007184080484605, 0.000000000000000, 0.187870977388755 ] # c*unit_cell: lattice: - [ 4.141472800000000, 0.000000000000000, -0.158367590000000 ] # a - [ 0.000000000000000, 4.184303830000000, 0.000000000000000 ] # b - [ -1.867463810000000, 0.000000000000000, 5.394212690000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.861840320000000, 0.241661330000000, 0.723774890000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.138159680000000, 0.741661330000000, 0.276225110000000 ] mass: 85.467800 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.528424770000000, 0.093276680000000, 0.056800070000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.471575230000000, 0.593276680000000, 0.943199930000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.592868000000000, 0.267024980000000, 0.185464410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.407132000000000, 0.767024980000000, 0.814535590000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 12.424418400000000, 0.000000000000000, -0.475102770000000 ] # a - [ 0.000000000000000, 12.552911490000000, 0.000000000000000 ] # b - 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symbol: O # 99 coordinates: [ 0.802377333333333, 0.922341660000000, 0.407267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.135710666666667, 0.255674993333333, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.469044000000000, 0.255674993333333, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.802377333333333, 0.255674993333333, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.135710666666667, 0.589008326666667, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.469044000000000, 0.589008326666667, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.802377333333333, 0.589008326666667, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.135710666666667, 0.922341660000000, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.469044000000000, 0.922341660000000, 0.907267795000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.802377333333333, 0.922341660000000, 0.907267795000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Rb) - [ 1.224545810000000, -0.001474120000000, -0.000784890000000 ] - [ -0.000266340000000, 1.184302670000000, -0.005309270000000 ] - [ -0.000806910000000, -0.037044240000000, 1.205679870000000 ]- # 2 (Rb) - [ 1.224545810000000, 0.001474120000000, -0.000784890000000 ] - [ 0.000266340000000, 1.184302670000000, 0.005309270000000 ] - [ -0.000806910000000, 0.037044240000000, 1.205679870000000 ]- # 3 (H) - [ 0.215545280000000, 0.013296830000000, 0.009041710000000 ] - [ 0.014294800000000, 0.662648460000000, 0.367989950000000 ] - [ 0.009069270000000, 0.342879890000000, 0.447892770000000 ]- # 4 (H) - [ 0.215545280000000, -0.013296830000000, 0.009041710000000 ] - [ -0.014294800000000, 0.662648460000000, -0.367989950000000 ] - [ 0.009069270000000, -0.342879890000000, 0.447892770000000 ]- # 5 (O) - [ -1.440091090000000, -0.000728970000000, -0.008256820000000 ] - 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