# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab8c1660-c555-48f7-bc1b-d2ff45272190/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 Er(HO)3 / P6_3/m (176) / materials id 24645](https://mdr.nims.go.jp/datasets/97636f2e-3106-494f-89c7-09c2bf504dff) ## 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: - [ 6.171728540000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.085864280000000, 5.344873690000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.394636950000000, 0.310484380000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.689515620000000, 0.084152570000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.310484380000000, 0.915847430000000, 0.750000000000000 ] mass: 15.999400 - symbol: Er # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.162029161141467, 0.093547580295544, 0.000000000000000 ] # a* - [ -0.000000000606297, 0.187095159984791, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.290528372387833 ] # c*unit_cell: lattice: - [ 6.171728540000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.085864280000000, 5.344873690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.442004620000000 ] # c points: - symbol: H # 1 coordinates: [ 0.721542870000000, 0.870248050000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 94 coordinates: [ 0.655242190000000, 0.457923715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.155242190000000, 0.957923715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.655242190000000, 0.957923715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: Er # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 105born_effective_charge:- # 1 (H) - [ 0.343710180000000, -0.145703960000000, 0.000000000000000 ] - [ -0.100307150000000, 0.414397560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 2 (H) - [ 0.503251650393287, 0.008195839321741, 0.000000000000000 ] - [ 0.053592648936627, 0.254856089606713, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 3 (H) - [ 0.503251650393287, 0.008195839321741, 0.000000000000000 ] - [ 0.053592648936627, 0.254856089606713, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 4 (H) - [ 0.343710180000000, -0.145703960000000, 0.000000000000000 ] - [ -0.100307150000000, 0.414397560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 5 (H) - [ 0.290199779513448, 0.069412905772731, 0.000000000000000 ] - [ 0.114809715991871, 0.467907960486552, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 6 (H) - [ 0.290199779513448, 0.069412905772731, 0.000000000000000 ] - [ 0.114809715991871, 0.467907960486552, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.544255420000000 ]- # 7 (O) - [ -1.650203860000000, -0.307347930000000, 0.000000000000000 ] - [ -0.348855950000000, -1.393255670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.832440980000000 ]- # 8 (O) - [ -1.741637332525288, 0.296066809790582, 0.000000000000000 ] - [ 0.254558790244582, -1.301822197474712, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.832440980000000 ]- # 9 (O) - [ -1.650203860000000, -0.307347930000000, 0.000000000000000 ] - [ -0.348855950000000, -1.393255670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.832440980000000 ]- # 10 (O) - [ -1.741637332525288, 0.296066809790582, 0.000000000000000 ] - [ 0.254558790244582, -1.301822197474712, 0.000000000000000 ] - 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