# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/daa71a0a-d07f-40d1-8b18-8312f18aaaa0/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 Au2Se2O7 / Pba2 (32) / materials id 28095](https://mdr.nims.go.jp/datasets/abdfbec8-05b8-4c23-810f-dabbf8e8b2c1) ## 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: "Pba2" number: 32 Hall_symbol: "P 2 -2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.991001870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.411195050000000, 0.000000000000000 ] # b - 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symbol: Au # 114 coordinates: [ 0.846390245000000, 0.436188220000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.153609755000000, 0.563811780000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 116 coordinates: [ 0.653609755000000, 0.563811780000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 117 coordinates: [ 0.153609755000000, 0.563811780000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 118 coordinates: [ 0.653609755000000, 0.563811780000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 119 coordinates: [ 0.153609755000000, 0.563811780000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 120 coordinates: [ 0.653609755000000, 0.563811780000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 121 coordinates: [ 0.403609755000000, 0.936188220000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.903609755000000, 0.936188220000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.403609755000000, 0.936188220000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.903609755000000, 0.936188220000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.403609755000000, 0.936188220000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.903609755000000, 0.936188220000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.096390245000000, 0.063811780000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 128 coordinates: [ 0.596390245000000, 0.063811780000000, 0.166007823333333 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 129 coordinates: [ 0.096390245000000, 0.063811780000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 130 coordinates: [ 0.596390245000000, 0.063811780000000, 0.499341156666667 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 131 coordinates: [ 0.096390245000000, 0.063811780000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 132 coordinates: [ 0.596390245000000, 0.063811780000000, 0.832674490000000 ] mass: 196.966569 reduced_to: 127born_effective_charge:- # 1 (O) - [ -1.508113770000000, 0.591878720000000, 0.000000000000000 ] - [ 0.473815540000000, -0.690589410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.960301240000000 ]- # 2 (O) - [ -1.508113770000000, -0.591878720000000, 0.000000000000000 ] - [ -0.473815540000000, -0.690589410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.960301240000000 ]- # 3 (O) - [ -3.088959550000000, 0.869407820000000, 0.446489440000000 ] - [ 0.744807330000000, -1.385789890000000, -0.194307280000000 ] - [ -0.002415870000000, -0.052365790000000, -0.880845420000000 ]- # 4 (O) - [ -3.088959550000000, 0.869407820000000, -0.446489440000000 ] - [ 0.744807330000000, -1.385789890000000, 0.194307280000000 ] - [ 0.002415870000000, 0.052365790000000, -0.880845420000000 ]- # 5 (O) - [ -3.088959550000000, -0.869407820000000, -0.446489440000000 ] - [ -0.744807330000000, -1.385789890000000, -0.194307280000000 ] - [ 0.002415870000000, -0.052365790000000, -0.880845420000000 ]- # 6 (O) - [ -3.088959550000000, -0.869407820000000, 0.446489440000000 ] - [ -0.744807330000000, -1.385789890000000, 0.194307280000000 ] - [ -0.002415870000000, 0.052365790000000, -0.880845420000000 ]- # 7 (O) - [ -0.661355860000000, -0.580676880000000, -0.454589230000000 ] - [ 0.114667540000000, -3.246353130000000, -1.102512060000000 ] - [ 0.009931220000000, -0.309254280000000, -0.739101720000000 ]- # 8 (O) - [ -0.661355860000000, -0.580676880000000, 0.454589230000000 ] - [ 0.114667540000000, -3.246353130000000, 1.102512060000000 ] - [ -0.009931220000000, 0.309254280000000, -0.739101720000000 ]- # 9 (O) - [ -1.151268950000000, 1.244885510000000, 1.001499340000000 ] - [ 0.832885380000000, -2.149287030000000, -1.086729790000000 ] - [ -0.008972440000000, -0.258768790000000, -0.958435150000000 ]- # 10 (O) - [ -1.151268950000000, 1.244885510000000, -1.001499340000000 ] - [ 0.832885380000000, -2.149287030000000, 1.086729790000000 ] - [ 0.008972440000000, 0.258768790000000, -0.958435150000000 ]- # 11 (O) - [ -1.151268950000000, -1.244885510000000, -1.001499340000000 ] - [ -0.832885380000000, -2.149287030000000, -1.086729790000000 ] - [ 0.008972440000000, -0.258768790000000, -0.958435150000000 ]- # 12 (O) - [ -1.151268950000000, -1.244885510000000, 1.001499340000000 ] - [ -0.832885380000000, -2.149287030000000, 1.086729790000000 ] - [ -0.008972440000000, 0.258768790000000, -0.958435150000000 ]- # 13 (O) - [ -0.661355860000000, 0.580676880000000, -0.454589230000000 ] - [ -0.114667540000000, -3.246353130000000, 1.102512060000000 ] - [ 0.009931220000000, 0.309254280000000, -0.739101720000000 ]- # 14 (O) - [ -0.661355860000000, 0.580676880000000, 0.454589230000000 ] - [ -0.114667540000000, -3.246353130000000, -1.102512060000000 ] - [ -0.009931220000000, -0.309254280000000, -0.739101720000000 ]- # 15 (Se) - [ 3.289828220000000, 0.310715310000000, 1.825859420000000 ] - [ -0.516987030000000, 4.102706700000000, 0.071036080000000 ] - [ 0.146065290000000, 0.082492830000000, 2.063989070000000 ]- # 16 (Se) - [ 3.289828220000000, 0.310715310000000, -1.825859420000000 ] - [ -0.516987030000000, 4.102706700000000, -0.071036080000000 ] - [ -0.146065290000000, -0.082492830000000, 2.063989070000000 ]- # 17 (Se) - [ 3.289828220000000, -0.310715310000000, -1.825859420000000 ] - [ 0.516987030000000, 4.102706700000000, 0.071036080000000 ] - [ -0.146065290000000, 0.082492830000000, 2.063989070000000 ]- # 18 (Se) - [ 3.289828220000000, -0.310715310000000, 1.825859420000000 ] - [ 0.516987030000000, 4.102706700000000, -0.071036080000000 ] - [ 0.146065290000000, -0.082492830000000, 2.063989070000000 ]- # 19 (Au) - [ 2.365813010000000, 0.478459510000000, -1.048908770000000 ] - [ 0.796730530000000, 3.024018050000000, 0.814963760000000 ] - [ -0.283525630000000, 0.347265820000000, 0.994543850000000 ]- # 20 (Au) - [ 2.365813010000000, 0.478459510000000, 1.048908770000000 ] - [ 0.796730530000000, 3.024018050000000, -0.814963760000000 ] - [ 0.283525630000000, -0.347265820000000, 0.994543850000000 ]- # 21 (Au) - [ 2.365813010000000, -0.478459510000000, 1.048908770000000 ] - [ -0.796730530000000, 3.024018050000000, 0.814963760000000 ] - [ 0.283525630000000, 0.347265820000000, 0.994543850000000 ]- # 22 (Au) - [ 2.365813010000000, -0.478459510000000, -1.048908770000000 ] - [ -0.796730530000000, 3.024018050000000, -0.814963760000000 ] - [ -0.283525630000000, -0.347265820000000, 0.994543850000000 ]dielectric_constant: - [ 6.134320580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.488439850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.726649650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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