# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e1c5614-0520-406f-9508-2c0bffb59330/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 GaHO2 / Pnma (62) / materials id 634326](https://mdr.nims.go.jp/datasets/08b5ac9b-26b9-46d8-ac3a-0d90746d7684) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.800030090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.975162770000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 2.975162770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.471421970000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.358764490000000, 0.250000000000000, 0.441806650000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.858764490000000, 0.250000000000000, 0.058193350000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.641235510000000, 0.750000000000000, 0.558193350000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.141235510000000, 0.750000000000000, 0.941806650000000 ] mass: 69.723000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.598650530000000, 0.250000000000000, 0.088211380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.098650530000000, 0.250000000000000, 0.411788620000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.401349470000000, 0.750000000000000, 0.911788620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.901349470000000, 0.750000000000000, 0.588211380000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.691147690000000, 0.250000000000000, 0.817903290000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.191147690000000, 0.250000000000000, 0.682096710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.308852310000000, 0.750000000000000, 0.182096710000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.808852310000000, 0.750000000000000, 0.317903290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.558839950000000, 0.250000000000000, 0.304612720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.058839950000000, 0.250000000000000, 0.195387280000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.441160050000000, 0.750000000000000, 0.695387280000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.941160050000000, 0.750000000000000, 0.804612720000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 9.800030090000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ga # 9 coordinates: [ 0.858764490000000, 0.062500000000000, 0.029096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.858764490000000, 0.312500000000000, 0.029096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.858764490000000, 0.562500000000000, 0.029096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.858764490000000, 0.812500000000000, 0.029096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.858764490000000, 0.062500000000000, 0.529096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.858764490000000, 0.312500000000000, 0.529096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.858764490000000, 0.562500000000000, 0.529096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.858764490000000, 0.812500000000000, 0.529096675000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.641235510000000, 0.187500000000000, 0.279096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.641235510000000, 0.437500000000000, 0.279096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.641235510000000, 0.687500000000000, 0.279096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.641235510000000, 0.937500000000000, 0.279096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.641235510000000, 0.187500000000000, 0.779096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.641235510000000, 0.437500000000000, 0.779096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.641235510000000, 0.687500000000000, 0.779096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.641235510000000, 0.937500000000000, 0.779096675000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.141235510000000, 0.187500000000000, 0.470903325000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.141235510000000, 0.437500000000000, 0.470903325000000 ] mass: 69.723000 reduced_to: 25 - 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symbol: O # 90 coordinates: [ 0.808852310000000, 0.437500000000000, 0.158951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.808852310000000, 0.687500000000000, 0.158951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.808852310000000, 0.937500000000000, 0.158951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.808852310000000, 0.187500000000000, 0.658951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.808852310000000, 0.437500000000000, 0.658951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.808852310000000, 0.687500000000000, 0.658951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.808852310000000, 0.937500000000000, 0.658951645000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.558839950000000, 0.062500000000000, 0.152306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.558839950000000, 0.312500000000000, 0.152306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.558839950000000, 0.562500000000000, 0.152306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.558839950000000, 0.812500000000000, 0.152306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.558839950000000, 0.062500000000000, 0.652306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.558839950000000, 0.312500000000000, 0.652306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.558839950000000, 0.562500000000000, 0.652306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.558839950000000, 0.812500000000000, 0.652306360000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.058839950000000, 0.062500000000000, 0.097693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.058839950000000, 0.312500000000000, 0.097693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.058839950000000, 0.562500000000000, 0.097693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.058839950000000, 0.812500000000000, 0.097693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.058839950000000, 0.062500000000000, 0.597693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.058839950000000, 0.312500000000000, 0.597693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.058839950000000, 0.562500000000000, 0.597693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.058839950000000, 0.812500000000000, 0.597693640000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.441160050000000, 0.187500000000000, 0.347693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.441160050000000, 0.437500000000000, 0.347693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.441160050000000, 0.687500000000000, 0.347693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.441160050000000, 0.937500000000000, 0.347693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.441160050000000, 0.187500000000000, 0.847693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.441160050000000, 0.437500000000000, 0.847693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.441160050000000, 0.687500000000000, 0.847693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.441160050000000, 0.937500000000000, 0.847693640000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.941160050000000, 0.187500000000000, 0.402306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.941160050000000, 0.437500000000000, 0.402306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.941160050000000, 0.687500000000000, 0.402306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.941160050000000, 0.937500000000000, 0.402306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.941160050000000, 0.187500000000000, 0.902306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.941160050000000, 0.437500000000000, 0.902306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.941160050000000, 0.687500000000000, 0.902306360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.941160050000000, 0.937500000000000, 0.902306360000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Ga) - [ 3.269733630000000, 0.000000000000000, 0.000048740000000 ] - [ 0.000000000000000, 3.362918680000000, 0.000000000000000 ] - [ -0.031125190000000, 0.000000000000000, 2.925921040000000 ]- # 2 (Ga) - [ 3.269733630000000, 0.000000000000000, -0.000048740000000 ] - [ 0.000000000000000, 3.362918680000000, 0.000000000000000 ] - [ 0.031125190000000, 0.000000000000000, 2.925921040000000 ]- # 3 (Ga) - [ 3.269733630000000, 0.000000000000000, 0.000048740000000 ] - [ 0.000000000000000, 3.362918680000000, 0.000000000000000 ] - [ -0.031125190000000, 0.000000000000000, 2.925921040000000 ]- # 4 (Ga) - [ 3.269733630000000, 0.000000000000000, -0.000048740000000 ] - [ 0.000000000000000, 3.362918680000000, 0.000000000000000 ] - [ 0.031125190000000, 0.000000000000000, 2.925921040000000 ]- # 5 (H) - [ 0.680001190000000, 0.000000000000000, -0.704657250000000 ] - [ 0.000000000000000, 0.266080820000000, 0.000000000000000 ] - [ -0.739573530000000, 0.000000000000000, 1.610195850000000 ]- # 6 (H) - [ 0.680001190000000, 0.000000000000000, 0.704657250000000 ] - [ 0.000000000000000, 0.266080820000000, 0.000000000000000 ] - [ 0.739573530000000, 0.000000000000000, 1.610195850000000 ]- # 7 (H) - [ 0.680001190000000, 0.000000000000000, -0.704657250000000 ] - [ 0.000000000000000, 0.266080820000000, 0.000000000000000 ] - [ -0.739573530000000, 0.000000000000000, 1.610195850000000 ]- # 8 (H) - [ 0.680001190000000, 0.000000000000000, 0.704657250000000 ] - [ 0.000000000000000, 0.266080820000000, 0.000000000000000 ] - [ 0.739573530000000, 0.000000000000000, 1.610195850000000 ]- # 9 (O) - [ -1.958630820000000, 0.000000000000000, -0.191055690000000 ] - [ 0.000000000000000, -1.988560200000000, 0.000000000000000 ] - 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