# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21e94aff-9696-4b8b-bfb1-2b275b08db0e/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 ZnPdF6 / R-3 (148) / materials id 13983](https://mdr.nims.go.jp/datasets/bbb78393-f060-46f7-b825-94f708117d51) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.491099326666669, 1.438236856666665, 4.535309883333329 ] # a - [ -2.491099323333331, 1.438236866666665, 4.535309883333329 ] # b - [ -0.000000003333331, -2.876473723333334, 4.535309883333329 ] # c points: - symbol: F # 1 coordinates: [ 0.240299620000000, 0.902080760000003, 0.611546450000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.611546450000000, 0.240299630000003, 0.902080750000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.097919250000000, 0.388453540000002, 0.759700390000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.388453550000000, 0.759700380000002, 0.097919250000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.759700390000000, 0.097919240000002, 0.388453550000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.902080750000000, 0.611546460000003, 0.240299620000000 ] mass: 18.998403 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 65.380000 - symbol: Pd # 8 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.200714598394993, 0.115882627385175, 0.073497366642639 ] # a* - [ -0.200714597929806, 0.115882627850362, 0.073497366642639 ] # b* - [ -0.000000000465187, -0.231765255235537, 0.073497366642639 ] # c*unit_cell: lattice: - [ 4.982198650000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.491099320000000, 4.314710590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.605929650000000 ] # c points: - symbol: F # 1 coordinates: [ 0.322324010000000, 0.306429160000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.693570840000000, 0.015894860000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.349228190000000, 0.988990670000000, 0.748691060000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.639762490000000, 0.650771810000000, 0.748691060000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.011009330000000, 0.360237510000000, 0.748691060000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Pd # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 22supercell: lattice: - [ 9.964397300000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.982198640000000, 8.629421180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.605929650000000 ] # c points: - symbol: F # 1 coordinates: [ 0.161162005000000, 0.153214580000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.661162005000000, 0.153214580000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.161162005000000, 0.653214580000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.661162005000000, 0.653214580000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.346785420000000, 0.007947430000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.846785420000000, 0.007947430000000, 0.917975610000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 70 coordinates: [ 0.658719240000000, 0.172171330000000, 0.584642270000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.158719240000000, 0.672171330000000, 0.584642270000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.658719240000000, 0.672171330000000, 0.584642270000000 ] mass: 18.998403 reduced_to: 21 - symbol: Zn # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Pd # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.928029490000000, -0.493322870000000, 0.597769200000000 ] - [ -0.407403780000000, -0.919502140000000, 0.473283940000000 ] - [ 0.515816460000000, 0.573849270000000, -0.970084810000000 ]- # 2 (F) - [ -1.311660057936812, 0.185914566925048, -0.708760513607041 ] - [ 0.271833660241409, -0.535871572063189, 0.281041343964020 ] - [ -0.754876277593437, 0.159785522167191, -0.970084809999999 ]- # 3 (F) - [ -0.531607896953858, 0.178529664494797, 0.110991313607041 ] - [ 0.264448759091492, -1.315923733046142, -0.754325283964020 ] - [ 0.239059817593436, -0.733634792167190, -0.970084810000000 ]- # 4 (F) - [ -1.311660057936812, 0.185914566925048, -0.708760513607041 ] - [ 0.271833660241409, -0.535871572063189, 0.281041343964020 ] - [ -0.754876277593437, 0.159785522167191, -0.970084809999999 ]- # 5 (F) - [ -0.928029490000000, -0.493322870000000, 0.597769200000000 ] - [ -0.407403780000000, -0.919502140000000, 0.473283940000000 ] - [ 0.515816460000000, 0.573849270000000, -0.970084810000000 ]- # 6 (F) - [ -0.531607896953858, 0.178529664494797, 0.110991313607041 ] - [ 0.264448759091492, -1.315923733046142, -0.754325283964020 ] - [ 0.239059817593436, -0.733634792167190, -0.970084810000000 ]- # 7 (Zn) - [ 2.647310310000000, -0.392125940000000, 0.000000000000000 ] - [ 0.392125940000000, 2.647310320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.966731550000000 ]- # 8 (Pd) - [ 2.895284590000000, 0.649883220000000, -0.000000000000000 ] - [ -0.649883210000000, 2.895284580000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.853777310000000 ]dielectric_constant: - [ 3.895098260000000, -0.000000690000000, 0.000000000000000 ] - [ 0.000000680000000, 3.895098260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.218075590000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000200715, 0.0000000000000000 ] forces: - [ -0.0820457900000000, -0.0405136300000000, 0.0545215000000000 ] - [ 0.0007648300000000, 0.0006812800000000, -0.0003893900000000 ] - 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