# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2765fe3-fab5-4ae7-86b9-a8faad6afe7e/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 CdPtF6 / R-3 (148) / materials id 5858](https://mdr.nims.go.jp/datasets/a44517e4-2721-4508-80c4-8938cbaa4aae) ## 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: - [ 2.569931916666669, 1.483750903333332, 4.860194069999995 ] # a - [ -2.569931933333331, 1.483750873333332, 4.860194069999995 ] # b - [ 0.000000016666669, -2.967501776666668, 4.860194069999995 ] # c points: - symbol: F # 1 coordinates: [ 0.108985090000000, 0.433473350000000, 0.722519710000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.433473340000000, 0.722519720000000, 0.108985090000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.277480290000000, 0.891014890000001, 0.566526660000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.566526660000000, 0.277480270000001, 0.891014910000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.891014910000000, 0.566526640000001, 0.277480290000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.722519710000000, 0.108985100000000, 0.433473340000000 ] mass: 18.998403 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Pt # 8 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.194557682034741, 0.112327931594497, 0.068584366906430 ] # a* - [ -0.194557683345997, 0.112327929409071, 0.068584366906430 ] # b* - [ 0.000000001311256, -0.224655861003568, 0.068584366906430 ] # c*unit_cell: lattice: - [ 5.139863850000000, 0.000000030000000, 0.000000000000000 ] # a - [ -2.569931950000000, 4.451252650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.580582209999999 ] # c points: - symbol: F # 1 coordinates: [ 0.020659040000000, 0.365806340000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.345147290000000, 0.979340960000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.032473010000000, 0.678480620000000, 0.245007280000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.321519380000000, 0.353992370000000, 0.245007280000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.646007630000000, 0.967526990000000, 0.245007280000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.634193660000000, 0.654852710000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.687325710000000, 0.699139670000000, 0.421659380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.011813960000000, 0.312674290000000, 0.421659380000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.699139670000000, 0.011813960000000, 0.578340620000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.988186040000000, 0.687325710000000, 0.578340620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.312674290000000, 0.300860330000000, 0.578340620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.300860330000000, 0.988186040000000, 0.421659380000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.353992370000000, 0.032473010000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.678480620000000, 0.646007630000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.365806340000000, 0.345147290000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.654852710000000, 0.020659040000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.979340960000000, 0.634193660000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.967526990000000, 0.321519380000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 6 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 19 - symbol: Pt # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 22 - symbol: Pt # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 22 - symbol: Pt # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 22supercell: lattice: - [ 10.279727700000000, 0.000000060000000, 0.000000000000000 ] # a - [ -5.139863900000000, 8.902505300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.580582209999999 ] # c points: - symbol: F # 1 coordinates: [ 0.010329520000000, 0.182903170000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.510329520000000, 0.182903170000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.010329520000000, 0.682903170000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.510329520000000, 0.682903170000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.172573645000000, 0.489670480000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.672573645000000, 0.489670480000000, 0.088326050000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 61 coordinates: [ 0.327426355000000, 0.010329520000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.827426355000000, 0.010329520000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.327426355000000, 0.510329520000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.827426355000000, 0.510329520000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.489670480000000, 0.317096830000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.989670480000000, 0.317096830000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.489670480000000, 0.817096830000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.989670480000000, 0.817096830000000, 0.911673950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.483763495000000, 0.160759690000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.983763495000000, 0.160759690000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.483763495000000, 0.660759690000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.983763495000000, 0.660759690000000, 0.754992720000000 ] mass: 18.998403 reduced_to: 21 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 73 - symbol: Pt # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.548706760000000, -0.219362510000000, -0.193937800000000 ] - [ -0.257199910000000, -1.267535160000000, -0.737422680000000 ] - [ -0.230690170000000, -0.701881620000000, -0.967140060000000 ]- # 2 (F) - [ -0.881470478893277, 0.449321132432724, -0.541657874086954 ] - [ 0.411483732907839, -0.934771441106723, 0.536666401736029 ] - [ -0.492502228474653, 0.550724357440351, -0.967140060000000 ]- # 3 (F) - [ -1.294185641094217, -0.173202522859814, 0.735595674086953 ] - [ -0.211039922508629, -0.522056278905782, 0.200756278263971 ] - [ 0.723192398474653, 0.151157262559649, -0.967140060000000 ]- # 4 (F) - [ -0.881470478893277, 0.449321132432724, -0.541657874086954 ] - [ 0.411483732907839, -0.934771441106723, 0.536666401736029 ] - [ -0.492502228474653, 0.550724357440351, -0.967140060000000 ]- # 5 (F) - [ -0.548706760000000, -0.219362510000000, -0.193937800000000 ] - [ -0.257199910000000, -1.267535160000000, -0.737422680000000 ] - [ -0.230690170000000, -0.701881620000000, -0.967140060000000 ]- # 6 (F) - [ -1.294185641094217, -0.173202522859814, 0.735595674086953 ] - [ -0.211039922508629, -0.522056278905782, 0.200756278263971 ] - [ 0.723192398474653, 0.151157262559649, -0.967140060000000 ]- # 7 (Cd) - [ 2.577973060000000, 0.354964470000000, 0.000000000000000 ] - [ -0.354964470000000, 2.577973060000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.889271300000000 ]- # 8 (Pt) - [ 2.870752710000000, -0.468476680000000, -0.000000000000000 ] - [ 0.468476680000000, 2.870752710000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.913569080000000 ]dielectric_constant: - [ 3.035246980000000, -0.000000060000000, 0.000000000000000 ] - [ 0.000000060000000, 3.035246980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.219280070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000583673, 0.0000000000000000 ] forces: - [ -0.0680176700000000, -0.0431087000000000, -0.0371070800000000 ] - [ 0.0001454000000000, -0.0006294700000000, -0.0007095300000000 ] - 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