# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c774162-c763-4517-9f2e-b11210c27475/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 Nd(HO)3 / P6_3/m (176) / materials id 625397](https://mdr.nims.go.jp/datasets/e0deeba8-dc52-4765-bf31-67403afcca87) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.382903390000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.191451720000000, 5.527756480000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.690905400000000, 0.609594600000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.390405400000000, 0.081310800000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.081310800000000, 0.690905400000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.309094600000000, 0.390405400000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.609594600000000, 0.918689200000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156668515279913, 0.090452610271269, 0.000000000000000 ] # a* - [ -0.000000000850265, 0.180905219125431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.271828785181991 ] # c*unit_cell: lattice: - [ 6.382903390000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.191451720000000, 5.527756480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.678786260000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.390405400000000, 0.081310800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.081310800000000, 0.690905400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.309094600000000, 0.390405400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.609594600000000, 0.918689200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.765806780000000, 0.000000060000000, 0.000000000000000 ] # a - [ -6.382903440000000, 11.055512960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.357572520000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 9 - 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symbol: O # 85 coordinates: [ 0.195202700000000, 0.040655400000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.695202700000000, 0.040655400000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.195202700000000, 0.540655400000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.695202700000000, 0.540655400000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.040655400000000, 0.345452700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.540655400000000, 0.345452700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.040655400000000, 0.845452700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.540655400000000, 0.845452700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.040655400000000, 0.345452700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.540655400000000, 0.345452700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.040655400000000, 0.845452700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.540655400000000, 0.845452700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.154547300000000, 0.195202700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.654547300000000, 0.195202700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.154547300000000, 0.695202700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.654547300000000, 0.695202700000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.154547300000000, 0.195202700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.654547300000000, 0.195202700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.154547300000000, 0.695202700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.654547300000000, 0.695202700000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.304797300000000, 0.459344600000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.804797300000000, 0.459344600000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.304797300000000, 0.959344600000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.804797300000000, 0.959344600000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.304797300000000, 0.459344600000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.804797300000000, 0.459344600000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.304797300000000, 0.959344600000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.804797300000000, 0.959344600000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Nd) - [ 3.564420590000000, -0.020133410000000, 0.000000000000000 ] - [ 0.020133410000000, 3.564420590000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.976036370000000 ]- # 2 (Nd) - [ 3.564420590000000, -0.020133410000000, 0.000000000000000 ] - [ 0.020133410000000, 3.564420590000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.976036370000000 ]- # 3 (H) - [ 0.329625530000000, 0.122186110000000, 0.000000000000000 ] - [ 0.073043450000000, 0.359708550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 4 (H) - [ 0.436724674235344, -0.011209730369380, 0.000000000000000 ] - [ -0.060352389955720, 0.252609405764656, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 5 (H) - [ 0.267650915777735, -0.037262389993590, 0.000000000000000 ] - [ -0.086405049431723, 0.421683164222265, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 6 (H) - [ 0.329625530000000, 0.122186110000000, 0.000000000000000 ] - [ 0.073043450000000, 0.359708550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 7 (H) - [ 0.436724674235344, -0.011209730369380, 0.000000000000000 ] - [ -0.060352389955720, 0.252609405764656, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 8 (H) - [ 0.267650915777735, -0.037262389993590, 0.000000000000000 ] - [ -0.086405049431723, 0.421683164222265, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.514076280000000 ]- # 9 (O) - [ -1.765036470000000, -0.341742240000000, 0.000000000000000 ] - [ -0.306021860000000, -1.300578010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.839421740000000 ]- # 10 (O) - [ -1.697182708108349, 0.345197248808190, 0.000000000000000 ] - [ 0.380917626458211, -1.368431771891651, 0.000000000000000 ] - 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