# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fdf941b-e0d0-4c3b-9ac6-8a1c61d2d3e3/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 Hg2SeO3 / P2_1/c (14) / materials id 30286](https://mdr.nims.go.jp/datasets/bf5231ae-4694-492f-aa8b-57d9801eecac) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.614724750000001, 0.000000000000000, 0.030478500000000 ] # a - [ 0.000000000000000, 5.059098759999999, 0.000000000000000 ] # b - 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symbol: Hg # 126 coordinates: [ 0.534892755000000, 0.920647143333333, 0.906925930000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 127 coordinates: [ 0.465107245000000, 0.087313810000000, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 128 coordinates: [ 0.965107245000000, 0.087313810000000, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 129 coordinates: [ 0.465107245000000, 0.420647143333333, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 130 coordinates: [ 0.965107245000000, 0.420647143333333, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 131 coordinates: [ 0.465107245000000, 0.753980476666667, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 132 coordinates: [ 0.965107245000000, 0.753980476666667, 0.593074070000000 ] mass: 200.590000 reduced_to: 127 - symbol: Hg # 133 coordinates: [ 0.465107245000000, 0.079352856666667, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 134 coordinates: [ 0.965107245000000, 0.079352856666667, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 135 coordinates: [ 0.465107245000000, 0.412686190000000, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 136 coordinates: [ 0.965107245000000, 0.412686190000000, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 137 coordinates: [ 0.465107245000000, 0.746019523333333, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 138 coordinates: [ 0.965107245000000, 0.746019523333333, 0.093074070000000 ] mass: 200.590000 reduced_to: 133 - symbol: Hg # 139 coordinates: [ 0.034892755000000, 0.246019523333333, 0.406925930000000 ] mass: 200.590000 reduced_to: 139 - symbol: Hg # 140 coordinates: [ 0.534892755000000, 0.246019523333333, 0.406925930000000 ] mass: 200.590000 reduced_to: 139 - symbol: Hg # 141 coordinates: [ 0.034892755000000, 0.579352856666667, 0.406925930000000 ] mass: 200.590000 reduced_to: 139 - symbol: Hg # 142 coordinates: [ 0.534892755000000, 0.579352856666667, 0.406925930000000 ] mass: 200.590000 reduced_to: 139 - symbol: Hg # 143 coordinates: [ 0.034892755000000, 0.912686190000000, 0.406925930000000 ] mass: 200.590000 reduced_to: 139 - symbol: Hg # 144 coordinates: [ 0.534892755000000, 0.912686190000000, 0.406925930000000 ] mass: 200.590000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -2.321146700000000, -0.380500600000000, -0.847063710000000 ] - [ -0.547504510000000, -1.427391370000000, 0.047000540000000 ] - [ -0.329766670000000, 0.260163760000000, -2.369151120000000 ]- # 2 (O) - [ -2.321146700000000, 0.380500600000000, -0.847063710000000 ] - [ 0.547504510000000, -1.427391370000000, -0.047000540000000 ] - [ -0.329766670000000, -0.260163760000000, -2.369151120000000 ]- # 3 (O) - [ -2.321146700000000, -0.380500600000000, -0.847063710000000 ] - [ -0.547504510000000, -1.427391370000000, 0.047000540000000 ] - [ -0.329766670000000, 0.260163760000000, -2.369151120000000 ]- # 4 (O) - [ -2.321146700000000, 0.380500600000000, -0.847063710000000 ] - [ 0.547504510000000, -1.427391370000000, -0.047000540000000 ] - [ -0.329766670000000, -0.260163760000000, -2.369151120000000 ]- # 5 (O) - [ -1.388083180000000, -0.077673010000000, 0.377701890000000 ] - [ 0.148560240000000, -2.637912280000000, 0.582345900000000 ] - [ 0.547008490000000, -0.031009410000000, -2.052146810000000 ]- # 6 (O) - [ -1.388083180000000, 0.077673010000000, 0.377701890000000 ] - [ -0.148560240000000, -2.637912280000000, -0.582345900000000 ] - [ 0.547008490000000, 0.031009410000000, -2.052146810000000 ]- # 7 (O) - [ -1.388083180000000, -0.077673010000000, 0.377701890000000 ] - [ 0.148560240000000, -2.637912280000000, 0.582345900000000 ] - [ 0.547008490000000, -0.031009410000000, -2.052146810000000 ]- # 8 (O) - [ -2.491917950000000, -0.276718760000000, 0.616123380000000 ] - [ -0.438096270000000, -1.756960030000000, 0.942305780000000 ] - [ -0.488261620000000, 0.353650390000000, -1.323147550000000 ]- # 9 (O) - [ -2.491917950000000, 0.276718760000000, 0.616123380000000 ] - [ 0.438096270000000, -1.756960030000000, -0.942305780000000 ] - [ -0.488261620000000, -0.353650390000000, -1.323147550000000 ]- # 10 (O) - [ -2.491917950000000, -0.276718760000000, 0.616123380000000 ] - [ -0.438096270000000, -1.756960030000000, 0.942305780000000 ] - [ -0.488261620000000, 0.353650390000000, -1.323147550000000 ]- # 11 (O) - [ -2.491917950000000, 0.276718760000000, 0.616123380000000 ] - [ 0.438096270000000, -1.756960030000000, -0.942305780000000 ] - [ -0.488261620000000, -0.353650390000000, -1.323147550000000 ]- # 12 (O) - [ -1.388083180000000, 0.077673010000000, 0.377701890000000 ] - [ -0.148560240000000, -2.637912280000000, -0.582345900000000 ] - [ 0.547008490000000, 0.031009410000000, -2.052146810000000 ]- # 13 (Se) - [ 3.313177570000000, 0.034260690000000, -0.216389070000000 ] - [ 0.153875800000000, 3.018125460000000, -0.824190290000000 ] - [ 0.360544040000000, -0.452959770000000, 1.330663510000000 ]- # 14 (Se) - [ 3.313177570000000, 0.034260690000000, -0.216389070000000 ] - [ 0.153875800000000, 3.018125460000000, -0.824190290000000 ] - [ 0.360544040000000, -0.452959770000000, 1.330663510000000 ]- # 15 (Se) - [ 3.313177570000000, -0.034260690000000, -0.216389070000000 ] - [ -0.153875800000000, 3.018125460000000, 0.824190290000000 ] - [ 0.360544040000000, 0.452959770000000, 1.330663510000000 ]- # 16 (Se) - [ 3.313177570000000, -0.034260690000000, -0.216389070000000 ] - [ -0.153875800000000, 3.018125460000000, 0.824190290000000 ] - [ 0.360544040000000, 0.452959770000000, 1.330663510000000 ]- # 17 (Hg) - [ 1.654271970000000, 0.076423850000000, 0.088085840000000 ] - [ 0.266953400000000, 1.636192570000000, -0.205962640000000 ] - [ 0.366269490000000, -0.057852740000000, 2.257895740000000 ]- # 18 (Hg) - [ 1.654271970000000, -0.076423850000000, 0.088085840000000 ] - [ -0.266953400000000, 1.636192570000000, 0.205962640000000 ] - [ 0.366269490000000, 0.057852740000000, 2.257895740000000 ]- # 19 (Hg) - [ 1.654271970000000, 0.076423850000000, 0.088085840000000 ] - [ 0.266953400000000, 1.636192570000000, -0.205962640000000 ] - [ 0.366269490000000, -0.057852740000000, 2.257895740000000 ]- # 20 (Hg) - [ 1.654271970000000, -0.076423850000000, 0.088085840000000 ] - [ -0.266953400000000, 1.636192570000000, 0.205962640000000 ] - [ 0.366269490000000, 0.057852740000000, 2.257895740000000 ]- # 21 (Hg) - [ 1.233698300000000, -0.247203690000000, -0.018458330000000 ] - [ -0.039743260000000, 1.167945630000000, -0.029831020000000 ] - [ -0.455793730000000, 0.055582530000000, 2.155886220000000 ]- # 22 (Hg) - [ 1.233698300000000, 0.247203690000000, -0.018458330000000 ] - [ 0.039743260000000, 1.167945630000000, 0.029831020000000 ] - [ -0.455793730000000, -0.055582530000000, 2.155886220000000 ]- # 23 (Hg) - [ 1.233698300000000, -0.247203690000000, -0.018458330000000 ] - [ -0.039743260000000, 1.167945630000000, -0.029831020000000 ] - [ -0.455793730000000, 0.055582530000000, 2.155886220000000 ]- # 24 (Hg) - [ 1.233698300000000, 0.247203690000000, -0.018458330000000 ] - 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