# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/783370bd-dff3-4b4a-9b9d-bcd82b25987c/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 HoInO3 / P6_3cm (185) / materials id 768267](https://mdr.nims.go.jp/datasets/33cc2f70-8c71-4f1a-a8c8-d47201024ca6) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.248031230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.124015610000000, 5.410953760000000, 0.000000000000000 ] # b - 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symbol: Ho # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.270346090000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.770346090000000 ] mass: 164.930320 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.333459600000000, 0.504204130000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.666540400000000, 0.004204130000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.333459600000000, 0.000000000000000, 0.504204130000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.666540400000000, 0.000000000000000, 0.004204130000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.333459600000000, 0.333459600000000, 0.004204130000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.666540400000000, 0.666540400000000, 0.504204130000000 ] mass: 114.818000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.304273720000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 23 coordinates: [ 0.304273720000000, 0.304273720000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.635589480000000, 0.000000000000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.695726280000000, 0.000000000000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.364410520000000, 0.364410520000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471885290000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971885290000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.635589480000000, 0.635589480000000, 0.674634440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.695726280000000, 0.695726280000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 12.496062459999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.248031220000000, 10.821907520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.193404810000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.770346090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.770346090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.770346090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.770346090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733712710000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733712710000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733712710000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.733712710000000 ] mass: 164.930320 reduced_to: 5 - 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symbol: O # 90 coordinates: [ 0.652136860000000, 0.152136860000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.152136860000000, 0.652136860000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.652136860000000, 0.652136860000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.317794740000000, 0.000000000000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.817794740000000, 0.000000000000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.317794740000000, 0.500000000000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.817794740000000, 0.500000000000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.347863140000000, 0.000000000000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.847863140000000, 0.000000000000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.347863140000000, 0.500000000000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.847863140000000, 0.500000000000000, 0.831567540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.182205260000000, 0.182205260000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.682205260000000, 0.182205260000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.182205260000000, 0.682205260000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.682205260000000, 0.682205260000000, 0.174634440000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.471885290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.471885290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.471885290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.471885290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.971885290000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.971885290000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.971885290000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.971885290000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.317794740000000, 0.317794740000000, 0.674634440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.817794740000000, 0.317794740000000, 0.674634440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.317794740000000, 0.817794740000000, 0.674634440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.817794740000000, 0.817794740000000, 0.674634440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.347863140000000, 0.347863140000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.847863140000000, 0.347863140000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.347863140000000, 0.847863140000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.847863140000000, 0.847863140000000, 0.331567540000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Ho) - [ 3.964314650000000, -0.082997390000000, 0.000000000000000 ] - [ 0.082997390000000, 3.964314650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.404296180000000 ]- # 2 (Ho) - [ 3.908030540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.908030540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.503421550000000 ]- # 3 (Ho) - [ 3.908030540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.908030540000000, 0.000000000000000 ] - 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