# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72599797-f937-4454-a782-0c8a6f3497a1/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 Y(HO)3 / P6_3 (173) / materials id 625677](https://mdr.nims.go.jp/datasets/40f23da0-8733-4484-a6c0-5735512fe06a) ## 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" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.189898040000000, -0.000000020000000, 0.000000000000000 ] # a - [ -3.094949000000000, 5.360608950000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.082010660000000, 0.691089320000000, 0.295018290000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.609078660000000, 0.917989340000000, 0.295018290000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.691089320000000, 0.609078660000000, 0.795018290000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.917989340000000, 0.308910680000000, 0.795018290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.390921340000000, 0.082010660000000, 0.795018290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.161553549897481, 0.093272984909981, 0.000000000000000 ] # a* - [ 0.000000000602743, 0.186545971025448, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.285593285551063 ] # c*unit_cell: lattice: - [ 6.189898040000000, -0.000000020000000, 0.000000000000000 ] # a - [ -3.094949000000000, 5.360608950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.501482880000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.311362310000000 ] mass: 88.905850 reduced_to: 1 - 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symbol: O # 76 coordinates: [ 0.541005330000000, 0.845544660000000, 0.147509145000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.041005330000000, 0.345544660000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.541005330000000, 0.345544660000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.041005330000000, 0.845544660000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.541005330000000, 0.845544660000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.304539330000000, 0.458994670000000, 0.147509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.804539330000000, 0.458994670000000, 0.147509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.304539330000000, 0.958994670000000, 0.147509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.804539330000000, 0.958994670000000, 0.147509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.304539330000000, 0.458994670000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.804539330000000, 0.458994670000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.304539330000000, 0.958994670000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.804539330000000, 0.958994670000000, 0.647509145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.345544660000000, 0.304539330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.845544660000000, 0.304539330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.345544660000000, 0.804539330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.845544660000000, 0.804539330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.345544660000000, 0.304539330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.845544660000000, 0.304539330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.345544660000000, 0.804539330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.845544660000000, 0.804539330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.458994670000000, 0.154455340000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.958994670000000, 0.154455340000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.458994670000000, 0.654455340000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.958994670000000, 0.654455340000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.458994670000000, 0.154455340000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.958994670000000, 0.154455340000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.458994670000000, 0.654455340000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.958994670000000, 0.654455340000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.195460670000000, 0.041005330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.695460670000000, 0.041005330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.195460670000000, 0.541005330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.695460670000000, 0.541005330000000, 0.397509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.195460670000000, 0.041005330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.695460670000000, 0.041005330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.195460670000000, 0.541005330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.695460670000000, 0.541005330000000, 0.897509145000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Y) - [ 3.468701730000000, -0.005857200000000, 0.000000000000000 ] - [ 0.005857200000000, 3.468701730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.842619320000000 ]- # 2 (Y) - [ 3.468701729986643, -0.005857199987006, 0.000000000000000 ] - [ 0.005857200012995, 3.468701730013357, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.842619320000000 ]- # 3 (H) - [ 0.543641260000000, 0.010539490000000, -0.124521050000000 ] - [ -0.028800500000000, 0.266660330000000, 0.035268120000000 ] - [ -0.125083280000000, 0.010133790000000, 0.540236150000000 ]- # 4 (H) - [ 0.343812811764018, 0.144171507975157, 0.092803612755827 ] - [ 0.104831518647346, 0.466488778235982, 0.090204332781262 ] - [ 0.071317759646276, 0.103258402881591, 0.540236150000000 ]- # 5 (H) - [ 0.327998313265478, -0.095701013335555, 0.031717437244173 ] - 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