# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1f1f3b7-9822-4ed3-a0fa-93d35c215571/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 Na3AuS2 / R-3c (167) / materials id 15567](https://mdr.nims.go.jp/datasets/6c822a00-1a43-4cb7-a67d-0c198a29f880) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"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: - 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symbol: S # 9 coordinates: [ 0.861993000000000, 0.861993010000002, 0.861993000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.638007000000000, 0.638007010000001, 0.638007000000000 ] mass: 32.065000 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.131790651883205, 0.076089368506126, 0.060280439263657 ] # a* - [ -0.131790651883205, 0.076089368305568, 0.060280439263658 ] # b* - [ -0.000000000000000, -0.152178736811694, 0.060280439263657 ] # c*unit_cell: lattice: - [ 7.587791590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.793895800000000, 6.571220270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.589129280000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.382791360000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.950541970000000, 0.617208640000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.049458030000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.283875300000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.716124700000000, 0.716124700000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.283875300000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.049458030000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.617208640000000, 0.950541970000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.382791360000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.950541970000000, 0.333333330000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.382791360000000, 0.049458030000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.666666670000000, 0.617208640000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.716124700000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.283875300000000, 0.283875300000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.716124700000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.617208640000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.049458030000000, 0.382791360000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.333333330000000, 0.950541970000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 6 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028659670000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804673670000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528659670000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.304673670000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361993000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138007000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861993000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638007000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695326330000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471340330000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195326330000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971340330000000 ] mass: 32.065000 reduced_to: 22 - symbol: Au # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 32supercell: lattice: - [ 15.175583180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.587791600000000, 13.142440540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.589129280000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.191395680000000, 0.166666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.691395680000000, 0.166666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.191395680000000, 0.666666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.691395680000000, 0.666666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.475270985000000, 0.308604320000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.975270985000000, 0.308604320000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.475270985000000, 0.808604320000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.975270985000000, 0.808604320000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.333333335000000, 0.024729015000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.833333335000000, 0.024729015000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.333333335000000, 0.524729015000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.833333335000000, 0.524729015000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.141937650000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.641937650000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.141937650000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.641937650000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.358062350000000, 0.358062350000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.858062350000000, 0.358062350000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.358062350000000, 0.858062350000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.858062350000000, 0.858062350000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.141937650000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.141937650000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.641937650000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.641937650000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.024729015000000, 0.333333335000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.524729015000000, 0.333333335000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.024729015000000, 0.833333335000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.524729015000000, 0.833333335000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.308604320000000, 0.475270985000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.808604320000000, 0.475270985000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.308604320000000, 0.975270985000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 32 coordinates: [ 0.808604320000000, 0.975270985000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 33 coordinates: [ 0.166666665000000, 0.191395680000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.666666665000000, 0.191395680000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.166666665000000, 0.691395680000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.666666665000000, 0.691395680000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.475270985000000, 0.166666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.975270985000000, 0.166666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.475270985000000, 0.666666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.975270985000000, 0.666666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.191395680000000, 0.024729015000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.691395680000000, 0.024729015000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.191395680000000, 0.524729015000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.691395680000000, 0.524729015000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.333333335000000, 0.308604320000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.833333335000000, 0.308604320000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.333333335000000, 0.808604320000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 48 coordinates: [ 0.833333335000000, 0.808604320000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.358062350000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.858062350000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 51 coordinates: [ 0.358062350000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 52 coordinates: [ 0.858062350000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 53 coordinates: [ 0.141937650000000, 0.141937650000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - 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symbol: Na # 63 coordinates: [ 0.308604320000000, 0.833333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 64 coordinates: [ 0.808604320000000, 0.833333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 65 coordinates: [ 0.024729015000000, 0.191395680000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 66 coordinates: [ 0.524729015000000, 0.191395680000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 67 coordinates: [ 0.024729015000000, 0.691395680000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 68 coordinates: [ 0.524729015000000, 0.691395680000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 69 coordinates: [ 0.166666665000000, 0.475270985000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 70 coordinates: [ 0.666666665000000, 0.475270985000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 71 coordinates: [ 0.166666665000000, 0.975270985000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 72 coordinates: [ 0.666666665000000, 0.975270985000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: S # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.028659670000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.028659670000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.028659670000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.028659670000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.804673670000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.804673670000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.804673670000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.804673670000000 ] mass: 32.065000 reduced_to: 77 - 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