# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc0f4a4c-f435-43ab-bafe-ddb4899dfd9c/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 LuCuPbSe3 / Cmc2_1 (36) / materials id 865492](https://mdr.nims.go.jp/datasets/aa229d14-0215-4475-8c55-9f3f9e98f5c7) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.980344165000000, -6.664654360000000, 0.000000000000000 ] # a - [ 1.980344165000000, 6.664654360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.238564400000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.499983360000000, 0.500016640000000, 0.493571550000000 ] mass: 174.966800 - symbol: Lu # 2 coordinates: [ 0.500016640000000, 0.499983360000000, 0.993571550000000 ] mass: 174.966800 - symbol: Cu # 3 coordinates: [ 0.967902530000000, 0.032097470000000, 0.243562380000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.032097470000000, 0.967902530000000, 0.743562380000000 ] mass: 63.546000 - symbol: Pb # 5 coordinates: [ 0.258685410000000, 0.741314590000000, 0.243524930000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.741314590000000, 0.258685410000000, 0.743524930000000 ] mass: 207.200000 - symbol: Se # 7 coordinates: [ 0.140492430000000, 0.859507570000000, 0.552914710000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.140504810000000, 0.859495190000000, 0.934201970000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.421506730000000, 0.578493270000000, 0.743580570000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.578493270000000, 0.421506730000000, 0.243580570000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.859495190000000, 0.140504810000000, 0.434201970000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.859507570000000, 0.140492430000000, 0.052914710000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.252481366035686, -0.075022645285389, 0.000000000000000 ] # a* - [ 0.252481366035686, 0.075022645285389, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097669942868162 ] # c*unit_cell: lattice: - [ 3.960688330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.329308720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.238564400000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.500000000000000, 0.000016640000000, 0.493571550000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.500000000000000, 0.999983360000000, 0.993571550000000 ] mass: 174.966800 reduced_to: 2 - symbol: Lu # 3 coordinates: [ 0.000000000000000, 0.500016640000000, 0.493571550000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.499983360000000, 0.993571550000000 ] mass: 174.966800 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.032097470000000, 0.243562380000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.967902530000000, 0.743562380000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.532097470000000, 0.243562380000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.467902530000000, 0.743562380000000 ] mass: 63.546000 reduced_to: 6 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.241314590000000, 0.243524930000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.758685410000000, 0.743524930000000 ] mass: 207.200000 reduced_to: 10 - 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symbol: Se # 20 coordinates: [ 0.500000000000000, 0.359495190000000, 0.934201970000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.578493270000000, 0.743580570000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.421506730000000, 0.243580570000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.640504810000000, 0.434201970000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.640492430000000, 0.052914710000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 11.882064990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.329308720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.477128799999999 ] # c points: - symbol: Lu # 1 coordinates: [ 0.166666666666667, 0.000016640000000, 0.246785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.500000000000000, 0.000016640000000, 0.246785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.833333333333333, 0.000016640000000, 0.246785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.166666666666667, 0.000016640000000, 0.746785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 5 coordinates: [ 0.500000000000000, 0.000016640000000, 0.746785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 6 coordinates: [ 0.833333333333333, 0.000016640000000, 0.746785775000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 7 coordinates: [ 0.166666666666667, 0.999983360000000, 0.496785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.500000000000000, 0.999983360000000, 0.496785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 9 coordinates: [ 0.833333333333333, 0.999983360000000, 0.496785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 10 coordinates: [ 0.166666666666667, 0.999983360000000, 0.996785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 11 coordinates: [ 0.500000000000000, 0.999983360000000, 0.996785775000000 ] mass: 174.966800 reduced_to: 7 - 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symbol: Lu # 21 coordinates: [ 0.666666666666667, 0.499983360000000, 0.496785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 22 coordinates: [ 0.000000000000000, 0.499983360000000, 0.996785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 23 coordinates: [ 0.333333333333333, 0.499983360000000, 0.996785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 24 coordinates: [ 0.666666666666667, 0.499983360000000, 0.996785775000000 ] mass: 174.966800 reduced_to: 7 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.032097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.333333333333333, 0.032097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.666666666666667, 0.032097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.000000000000000, 0.032097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.333333333333333, 0.032097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.666666666666667, 0.032097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.967902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.333333333333333, 0.967902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.666666666666667, 0.967902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.967902530000000, 0.871781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.967902530000000, 0.871781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.967902530000000, 0.871781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.532097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.532097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.532097470000000, 0.121781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 40 coordinates: [ 0.166666666666667, 0.532097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.532097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 42 coordinates: [ 0.833333333333333, 0.532097470000000, 0.621781190000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.467902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.467902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.467902530000000, 0.371781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.467902530000000, 0.871781190000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.467902530000000, 0.871781190000000 ] mass: 63.546000 reduced_to: 31 - 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symbol: Se # 138 coordinates: [ 0.833333333333333, 0.640504810000000, 0.717100985000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 139 coordinates: [ 0.166666666666667, 0.640492430000000, 0.026457355000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 140 coordinates: [ 0.500000000000000, 0.640492430000000, 0.026457355000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 141 coordinates: [ 0.833333333333333, 0.640492430000000, 0.026457355000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 142 coordinates: [ 0.166666666666667, 0.640492430000000, 0.526457355000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 143 coordinates: [ 0.500000000000000, 0.640492430000000, 0.526457355000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 144 coordinates: [ 0.833333333333333, 0.640492430000000, 0.526457355000000 ] mass: 78.960000 reduced_to: 103born_effective_charge:- # 1 (Lu) - [ 4.481120400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.308069260000000, 0.485083360000000 ] - 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