# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6866f4b-eb2d-4263-b82f-cdfc8ebd0fd9/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 K2Dy4Cu4Se9 / C2/m (12) / materials id 977368](https://mdr.nims.go.jp/datasets/6bb32a60-e688-49a9-ac3a-7c74140a7213) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.037750675000000, -2.025307090000000, 0.019843530000000 ] # a - [ 7.037750675000000, 2.025307090000000, 0.019843530000000 ] # b - [ -5.338096730000000, 0.000000000000000, 15.271630910000001 ] # c points: - symbol: K # 1 coordinates: [ 0.033012170000000, 0.033012170000000, 0.270579520000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.966987830000000, 0.966987830000000, 0.729420480000000 ] mass: 39.098300 - symbol: Dy # 3 coordinates: [ 0.230925260000000, 0.230925260000000, 0.102536610000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.345155980000000, 0.345155980000000, 0.443617020000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.654844020000000, 0.654844020000000, 0.556382980000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.769074740000000, 0.769074740000000, 0.897463390000000 ] mass: 162.500000 - symbol: Cu # 7 coordinates: [ 0.422928080000000, 0.422928080000000, 0.027709690000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.758454100000000, 0.758454100000000, 0.269345770000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.241545900000000, 0.241545900000000, 0.730654230000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.577071920000000, 0.577071920000000, 0.972290310000000 ] mass: 63.546000 - symbol: Se # 11 coordinates: [ 0.865619780000000, 0.865619780000000, 0.078923640000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.605031810000000, 0.605031810000000, 0.130344530000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.355724600000000, 0.355724600000000, 0.276367020000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.698607860000000, 0.698607860000000, 0.395027900000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.301392140000000, 0.301392140000000, 0.604972100000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.644275400000000, 0.644275400000000, 0.723632980000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.394968190000000, 0.394968190000000, 0.869655470000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.134380220000000, 0.134380220000000, 0.921076360000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.070975475666727, -0.246876141632428, 0.024809004146287 ] # a* - [ 0.070975475666727, 0.246876141632428, 0.024809004146287 ] # b* - [ -0.000184447095265, 0.000000000000000, 0.065416418812855 ] # c*unit_cell: lattice: - [ 14.075501350000000, 0.000000000000000, 0.039687060000000 ] # a - [ 0.000000000000000, 4.050614180000000, 0.000000000000000 ] # b - [ -5.338096730000000, 0.000000000000000, 15.271630910000001 ] # c points: - symbol: K # 1 coordinates: [ 0.033012170000000, 0.000000000000000, 0.270579520000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.966987830000000, 0.000000000000000, 0.729420480000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.533012170000000, 0.500000000000000, 0.270579520000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.466987830000000, 0.500000000000000, 0.729420480000000 ] mass: 39.098300 reduced_to: 2 - 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symbol: Cu # 14 coordinates: [ 0.758454100000000, 0.000000000000000, 0.269345770000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.241545900000000, 0.000000000000000, 0.730654230000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.077071920000000, 0.500000000000000, 0.972290310000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.422928080000000, 0.000000000000000, 0.027709690000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.258454100000000, 0.500000000000000, 0.269345770000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 19 coordinates: [ 0.741545900000000, 0.500000000000000, 0.730654230000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 20 coordinates: [ 0.577071920000000, 0.000000000000000, 0.972290310000000 ] mass: 63.546000 reduced_to: 16 - symbol: Se # 21 coordinates: [ 0.865619780000000, 0.000000000000000, 0.078923640000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.605031810000000, 0.000000000000000, 0.130344530000000 ] mass: 78.960000 reduced_to: 22 - 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symbol: Se # 32 coordinates: [ 0.355724600000000, 0.000000000000000, 0.276367020000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 33 coordinates: [ 0.198607860000000, 0.500000000000000, 0.395027900000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 35 coordinates: [ 0.801392140000000, 0.500000000000000, 0.604972100000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 36 coordinates: [ 0.644275400000000, 0.000000000000000, 0.723632980000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 37 coordinates: [ 0.894968190000000, 0.500000000000000, 0.869655470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 38 coordinates: [ 0.634380220000000, 0.500000000000000, 0.921076360000000 ] mass: 78.960000 reduced_to: 29supercell: lattice: - [ 14.075501350000000, 0.000000000000000, 0.039687060000000 ] # a - [ 0.000000000000000, 12.151842540000001, 0.000000000000000 ] # b - 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symbol: Dy # 18 coordinates: [ 0.845155980000000, 0.833333333333333, 0.443617020000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 19 coordinates: [ 0.154844020000000, 0.166666666666667, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.154844020000000, 0.500000000000000, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.154844020000000, 0.833333333333333, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 22 coordinates: [ 0.269074740000000, 0.166666666666667, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 23 coordinates: [ 0.269074740000000, 0.500000000000000, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 24 coordinates: [ 0.269074740000000, 0.833333333333333, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 25 coordinates: [ 0.230925260000000, 0.000000000000000, 0.102536610000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 26 coordinates: [ 0.230925260000000, 0.333333333333333, 0.102536610000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 27 coordinates: [ 0.230925260000000, 0.666666666666667, 0.102536610000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 28 coordinates: [ 0.345155980000000, 0.000000000000000, 0.443617020000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 29 coordinates: [ 0.345155980000000, 0.333333333333333, 0.443617020000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 30 coordinates: [ 0.345155980000000, 0.666666666666667, 0.443617020000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 31 coordinates: [ 0.654844020000000, 0.000000000000000, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 32 coordinates: [ 0.654844020000000, 0.333333333333333, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 33 coordinates: [ 0.654844020000000, 0.666666666666667, 0.556382980000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 34 coordinates: [ 0.769074740000000, 0.000000000000000, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 35 coordinates: [ 0.769074740000000, 0.333333333333333, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 36 coordinates: [ 0.769074740000000, 0.666666666666667, 0.897463390000000 ] mass: 162.500000 reduced_to: 22 - symbol: Cu # 37 coordinates: [ 0.922928080000000, 0.166666666666667, 0.027709690000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.922928080000000, 0.500000000000000, 0.027709690000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.922928080000000, 0.833333333333333, 0.027709690000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.758454100000000, 0.000000000000000, 0.269345770000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.758454100000000, 0.333333333333333, 0.269345770000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.758454100000000, 0.666666666666667, 0.269345770000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.241545900000000, 0.000000000000000, 0.730654230000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.241545900000000, 0.333333333333333, 0.730654230000000 ] mass: 63.546000 reduced_to: 43 - 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