# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c2d9940-8868-48f2-891e-0c105d28f8c2/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 Dy2S3 / Pnma (62) / materials id 1270](https://mdr.nims.go.jp/datasets/5c60d0af-0aed-4998-aba0-1f8101bec34a) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.526670620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.822877109999999, 0.000000000000000 ] # b - 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symbol: Dy # 20 coordinates: [ 0.989267070000000, 0.250000000000000, 0.313260620000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.094996797762444, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.261583088136464, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097606412489866 ] # c*unit_cell: lattice: - [ 10.526670620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.822877110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.245228510000000 ] # c points: - symbol: S # 1 coordinates: [ 0.728481750000000, 0.250000000000000, 0.300997720000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.271518250000000, 0.750000000000000, 0.699002280000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.771518250000000, 0.750000000000000, 0.800997720000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.228481750000000, 0.250000000000000, 0.199002280000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: S # 72 coordinates: [ 0.545223070000000, 0.750000000000000, 0.812814035000000 ] mass: 32.065000 reduced_to: 67 - symbol: Dy # 73 coordinates: [ 0.806740310000000, 0.083333333333333, 0.498883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 74 coordinates: [ 0.806740310000000, 0.416666666666667, 0.498883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 75 coordinates: [ 0.806740310000000, 0.750000000000000, 0.498883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 76 coordinates: [ 0.806740310000000, 0.083333333333333, 0.998883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 77 coordinates: [ 0.806740310000000, 0.416666666666667, 0.998883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 78 coordinates: [ 0.806740310000000, 0.750000000000000, 0.998883270000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 79 coordinates: [ 0.193259690000000, 0.250000000000000, 0.001116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 80 coordinates: [ 0.193259690000000, 0.583333333333333, 0.001116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 81 coordinates: [ 0.193259690000000, 0.916666666666667, 0.001116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 82 coordinates: [ 0.193259690000000, 0.250000000000000, 0.501116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 83 coordinates: [ 0.193259690000000, 0.583333333333333, 0.501116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 84 coordinates: [ 0.193259690000000, 0.916666666666667, 0.501116730000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 85 coordinates: [ 0.693259690000000, 0.250000000000000, 0.248883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 86 coordinates: [ 0.693259690000000, 0.583333333333333, 0.248883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 87 coordinates: [ 0.693259690000000, 0.916666666666667, 0.248883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 88 coordinates: [ 0.693259690000000, 0.250000000000000, 0.748883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 89 coordinates: [ 0.693259690000000, 0.583333333333333, 0.748883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 90 coordinates: [ 0.693259690000000, 0.916666666666667, 0.748883270000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 91 coordinates: [ 0.306740310000000, 0.083333333333333, 0.251116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 92 coordinates: [ 0.306740310000000, 0.416666666666667, 0.251116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 93 coordinates: [ 0.306740310000000, 0.750000000000000, 0.251116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 94 coordinates: [ 0.306740310000000, 0.083333333333333, 0.751116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 95 coordinates: [ 0.306740310000000, 0.416666666666667, 0.751116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 96 coordinates: [ 0.306740310000000, 0.750000000000000, 0.751116730000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 97 coordinates: [ 0.489267070000000, 0.083333333333333, 0.093369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 98 coordinates: [ 0.489267070000000, 0.416666666666667, 0.093369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 99 coordinates: [ 0.489267070000000, 0.750000000000000, 0.093369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 100 coordinates: [ 0.489267070000000, 0.083333333333333, 0.593369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 101 coordinates: [ 0.489267070000000, 0.416666666666667, 0.593369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 102 coordinates: [ 0.489267070000000, 0.750000000000000, 0.593369690000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 103 coordinates: [ 0.510732930000000, 0.250000000000000, 0.406630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 104 coordinates: [ 0.510732930000000, 0.583333333333333, 0.406630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 105 coordinates: [ 0.510732930000000, 0.916666666666667, 0.406630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 106 coordinates: [ 0.510732930000000, 0.250000000000000, 0.906630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 107 coordinates: [ 0.510732930000000, 0.583333333333333, 0.906630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 108 coordinates: [ 0.510732930000000, 0.916666666666667, 0.906630310000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 109 coordinates: [ 0.010732930000000, 0.250000000000000, 0.343369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 110 coordinates: [ 0.010732930000000, 0.583333333333333, 0.343369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.010732930000000, 0.916666666666667, 0.343369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.010732930000000, 0.250000000000000, 0.843369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 113 coordinates: [ 0.010732930000000, 0.583333333333333, 0.843369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 114 coordinates: [ 0.010732930000000, 0.916666666666667, 0.843369690000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 115 coordinates: [ 0.989267070000000, 0.083333333333333, 0.156630310000000 ] mass: 162.500000 reduced_to: 115 - 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