# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ab238ab-cd4c-453f-80c6-5fad111f31ea/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 TaCuS3 / Pnma (62) / materials id 3102](https://mdr.nims.go.jp/datasets/6f62f842-289c-43e2-9ea2-803282615d48) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.359307469999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.466563170000000, 0.000000000000000 ] # b - 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symbol: Ta # 20 coordinates: [ 0.392602990000000, 0.250000000000000, 0.368741840000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.106845512149843, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288470150682412, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085728493938476 ] # c*unit_cell: lattice: - [ 9.359307469999999, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 3.466563170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.664733090000000 ] # c points: - symbol: S # 1 coordinates: [ 0.583171250000000, 0.750000000000000, 0.403160350000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.422667580000000, 0.250000000000000, 0.173258660000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.577332420000000, 0.750000000000000, 0.826741340000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.922667580000000, 0.250000000000000, 0.326741340000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: Cu # 14 coordinates: [ 0.224727480000000, 0.250000000000000, 0.712553640000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.775272520000000, 0.750000000000000, 0.287446360000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.724727480000000, 0.250000000000000, 0.787446360000000 ] mass: 63.546000 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.107397010000000, 0.750000000000000, 0.868741840000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.892602990000000, 0.250000000000000, 0.131258160000000 ] mass: 180.947880 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.607397010000000, 0.750000000000000, 0.631258160000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.392602990000000, 0.250000000000000, 0.368741840000000 ] mass: 180.947880 reduced_to: 20supercell: lattice: - [ 18.718614939999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.399689510000000, 0.000000000000000 ] # b - 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symbol: S # 63 coordinates: [ 0.208414375000000, 0.416666666666667, 0.596839650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.708414375000000, 0.416666666666667, 0.596839650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.208414375000000, 0.750000000000000, 0.596839650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.708414375000000, 0.750000000000000, 0.596839650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.038666210000000, 0.250000000000000, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.538666210000000, 0.250000000000000, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.038666210000000, 0.583333333333333, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.538666210000000, 0.583333333333333, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.038666210000000, 0.916666666666667, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.538666210000000, 0.916666666666667, 0.673258660000000 ] mass: 32.065000 reduced_to: 67 - symbol: Cu # 73 coordinates: [ 0.137636260000000, 0.250000000000000, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.637636260000000, 0.250000000000000, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.137636260000000, 0.583333333333333, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.637636260000000, 0.583333333333333, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.137636260000000, 0.916666666666667, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.637636260000000, 0.916666666666667, 0.212553640000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.112363740000000, 0.083333333333333, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.612363740000000, 0.083333333333333, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.112363740000000, 0.416666666666667, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.612363740000000, 0.416666666666667, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 83 coordinates: [ 0.112363740000000, 0.750000000000000, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 84 coordinates: [ 0.612363740000000, 0.750000000000000, 0.712553640000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 85 coordinates: [ 0.387636260000000, 0.250000000000000, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.887636260000000, 0.250000000000000, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.387636260000000, 0.583333333333333, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.887636260000000, 0.583333333333333, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.387636260000000, 0.916666666666667, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 90 coordinates: [ 0.887636260000000, 0.916666666666667, 0.287446360000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 91 coordinates: [ 0.362363740000000, 0.083333333333333, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.862363740000000, 0.083333333333333, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.362363740000000, 0.416666666666667, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.862363740000000, 0.416666666666667, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.362363740000000, 0.750000000000000, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.862363740000000, 0.750000000000000, 0.787446360000000 ] mass: 63.546000 reduced_to: 91 - symbol: Ta # 97 coordinates: [ 0.053698505000000, 0.250000000000000, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.553698505000000, 0.250000000000000, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.053698505000000, 0.583333333333333, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.553698505000000, 0.583333333333333, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.053698505000000, 0.916666666666667, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.553698505000000, 0.916666666666667, 0.868741840000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.446301495000000, 0.083333333333333, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 104 coordinates: [ 0.946301495000000, 0.083333333333333, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 105 coordinates: [ 0.446301495000000, 0.416666666666667, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 106 coordinates: [ 0.946301495000000, 0.416666666666667, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 107 coordinates: [ 0.446301495000000, 0.750000000000000, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 108 coordinates: [ 0.946301495000000, 0.750000000000000, 0.131258160000000 ] mass: 180.947880 reduced_to: 103 - symbol: Ta # 109 coordinates: [ 0.303698505000000, 0.250000000000000, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 110 coordinates: [ 0.803698505000000, 0.250000000000000, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 111 coordinates: [ 0.303698505000000, 0.583333333333333, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 112 coordinates: [ 0.803698505000000, 0.583333333333333, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 113 coordinates: [ 0.303698505000000, 0.916666666666667, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 114 coordinates: [ 0.803698505000000, 0.916666666666667, 0.631258160000000 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 115 coordinates: [ 0.196301495000000, 0.083333333333333, 0.368741840000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 116 coordinates: [ 0.696301495000000, 0.083333333333333, 0.368741840000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 117 coordinates: [ 0.196301495000000, 0.416666666666667, 0.368741840000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 118 coordinates: [ 0.696301495000000, 0.416666666666667, 0.368741840000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 119 coordinates: [ 0.196301495000000, 0.750000000000000, 0.368741840000000 ] mass: 180.947880 reduced_to: 115 - symbol: Ta # 120 coordinates: [ 0.696301495000000, 0.750000000000000, 0.368741840000000 ] mass: 180.947880 reduced_to: 115born_effective_charge:- # 1 (S) - [ -1.753277790000000, 0.000000000000000, -0.421712280000000 ] - [ 0.000000000000000, -5.423293620000000, 0.000000000000000 ] - [ -0.335582620000000, 0.000000000000000, -1.324395200000000 ]- # 2 (S) - [ -0.405405080000000, 0.000000000000000, -0.452409270000000 ] - [ 0.000000000000000, -0.585671940000000, 0.000000000000000 ] - [ 0.173147790000000, 0.000000000000000, -1.767457160000000 ]- # 3 (S) - 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