# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15d44c42-bdd3-49bd-a490-ca2b8078920b/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 Dy(HO)3 / P6_3/m (176) / materials id 24074](https://mdr.nims.go.jp/datasets/004aeca3-5bc0-4717-bf45-19f97f2d2ef3) ## 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: - [ 6.208239920000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.104119990000000, 5.376493490000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.689653230000000, 0.606387840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.916734610000000, 0.310346770000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.083265390000000, 0.689653230000000, 0.250000000000000 ] mass: 15.999400 - symbol: Dy # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.161076248828356, 0.092997416407606, 0.000000000000000 ] # a* - [ -0.000000000599187, 0.185994831017651, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.286552508292822 ] # c*unit_cell: lattice: - [ 6.208239920000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.104119990000000, 5.376493490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.489761810000000 ] # c points: - symbol: H # 1 coordinates: [ 0.130747500000000, 0.277936660000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 94 coordinates: [ 0.541632695000000, 0.344826615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.041632695000000, 0.844826615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.541632695000000, 0.844826615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: Dy # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 105born_effective_charge:- # 1 (H) - [ 0.490435710000000, -0.008113310000000, 0.000000000000000 ] - [ -0.054651020000000, 0.255799750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 2 (H) - [ 0.287280987740122, -0.062640413129287, 0.000000000000000 ] - [ -0.109178123752992, 0.458954472259878, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 3 (H) - [ 0.287280987740122, -0.062640413129287, 0.000000000000000 ] - [ -0.109178123752992, 0.458954472259878, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 4 (H) - [ 0.490435710000000, -0.008113310000000, 0.000000000000000 ] - [ -0.054651020000000, 0.255799750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 5 (H) - [ 0.341636492095252, 0.140560289462200, 0.000000000000000 ] - [ 0.094022577848314, 0.404598967904748, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 6 (H) - [ 0.341636492095252, 0.140560289462200, 0.000000000000000 ] - [ 0.094022577848314, 0.404598967904748, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.539016420000000 ]- # 7 (O) - [ -1.166148870000000, -0.069727240000000, 0.000000000000000 ] - [ -0.029335330000000, -1.886807930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836288850000000 ]- # 8 (O) - [ -1.663747813890118, 0.316624216438093, 0.000000000000000 ] - [ 0.357016121720985, -1.389208986109882, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836288850000000 ]- # 9 (O) - [ -1.166148870000000, -0.069727240000000, 0.000000000000000 ] - [ -0.029335330000000, -1.886807930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836288850000000 ]- # 10 (O) - [ -1.663747813890118, 0.316624216438093, 0.000000000000000 ] - [ 0.357016121720985, -1.389208986109882, 0.000000000000000 ] - 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