# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3adbd781-b06a-4c99-bde0-8ba423aafd71/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 KAuF6 / R-3m (166) / materials id 12442](https://mdr.nims.go.jp/datasets/3e723b25-a79c-43c3-b076-d7fb4947966c) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.843613423333337, 2.219111239999997, 2.441722926666664 ] # a - [ -3.843613416666663, 2.219111239999997, 2.441722926666664 ] # b - [ -0.000000006666663, -4.438222480000002, 2.441722926666664 ] # c points: - symbol: F # 1 coordinates: [ 0.726946790000000, 0.726946780000002, 0.070828500000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.726946790000000, 0.070828490000002, 0.726946790000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.929171500000000, 0.273053220000001, 0.273053210000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.273053210000000, 0.929171510000001, 0.273053210000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.273053210000000, 0.273053220000001, 0.929171500000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.070828500000000, 0.726946780000001, 0.726946790000000 ] mass: 18.998403 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 39.098300 - symbol: Au # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.130085923157173, 0.075105142648481, 0.136515625787397 ] # a* - [ -0.130085923157173, 0.075105143039286, 0.136515625787397 ] # b* - [ -0.000000000000000, -0.150210285687766, 0.136515625787397 ] # c*unit_cell: lattice: - [ 7.687226840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.843613410000000, 6.657333720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.325168780000000 ] # c points: - symbol: F # 1 coordinates: [ 0.218706100000000, 0.437412190000000, 0.508240690000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.218706100000000, 0.781293900000000, 0.508240690000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.437412190000000, 0.218706100000000, 0.491759310000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.781293900000000, 0.218706100000000, 0.491759310000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.781293900000000, 0.562587810000000, 0.491759310000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.562587810000000, 0.781293900000000, 0.508240690000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.885372770000000, 0.770745530000000, 0.841574030000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.885372770000000, 0.114627230000000, 0.841574030000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.104078860000000, 0.552039430000000, 0.825092640000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.447960570000000, 0.552039430000000, 0.825092640000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.447960570000000, 0.895921140000000, 0.825092640000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.229254470000000, 0.114627230000000, 0.841574030000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.552039430000000, 0.104078860000000, 0.174907360000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.552039430000000, 0.447960570000000, 0.174907360000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.770745530000000, 0.885372770000000, 0.158425970000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.114627230000000, 0.885372770000000, 0.158425970000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.114627230000000, 0.229254470000000, 0.158425970000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.895921140000000, 0.447960570000000, 0.174907360000000 ] mass: 18.998403 reduced_to: 6 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 19 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 7.687226840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.843613410000000, 6.657333720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.650337560000001 ] # c points: - symbol: F # 1 coordinates: [ 0.218706100000000, 0.437412190000000, 0.254120345000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.218706100000000, 0.437412190000000, 0.754120345000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.218706100000000, 0.781293900000000, 0.254120345000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.218706100000000, 0.781293900000000, 0.754120345000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.437412190000000, 0.218706100000000, 0.245879655000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.437412190000000, 0.218706100000000, 0.745879655000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.781293900000000, 0.218706100000000, 0.245879655000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.781293900000000, 0.218706100000000, 0.745879655000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.781293900000000, 0.562587810000000, 0.245879655000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.781293900000000, 0.562587810000000, 0.745879655000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.562587810000000, 0.781293900000000, 0.254120345000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.562587810000000, 0.781293900000000, 0.754120345000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.885372770000000, 0.770745530000000, 0.420787015000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.885372770000000, 0.770745530000000, 0.920787015000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.885372770000000, 0.114627230000000, 0.420787015000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.885372770000000, 0.114627230000000, 0.920787015000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 17 coordinates: [ 0.104078860000000, 0.552039430000000, 0.412546320000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.104078860000000, 0.552039430000000, 0.912546320000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 19 coordinates: [ 0.447960570000000, 0.552039430000000, 0.412546320000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.447960570000000, 0.552039430000000, 0.912546320000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 21 coordinates: [ 0.447960570000000, 0.895921140000000, 0.412546320000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.447960570000000, 0.895921140000000, 0.912546320000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 23 coordinates: [ 0.229254470000000, 0.114627230000000, 0.420787015000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.229254470000000, 0.114627230000000, 0.920787015000000 ] mass: 18.998403 reduced_to: 11 - 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symbol: F # 34 coordinates: [ 0.114627230000000, 0.229254470000000, 0.579212985000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 35 coordinates: [ 0.895921140000000, 0.447960570000000, 0.087453680000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.895921140000000, 0.447960570000000, 0.587453680000000 ] mass: 18.998403 reduced_to: 11 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416666665000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916666665000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333335000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583333335000000 ] mass: 39.098300 reduced_to: 37 - symbol: Au # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666665000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666665000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333335000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333335000000 ] mass: 196.966569 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.281477310000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.983406880000000, -0.466194000000000 ] - [ -0.000000000000000, -0.510455460000000, -0.704163600000000 ]- # 2 (F) - [ -0.807924487500001, 0.303944418483449, -0.403735846601046 ] - 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