# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c58933e-7e34-4638-8d49-fd4bbdc7534a/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 K3(Cu4Se3)2 / C2/m (12) / materials id 4647](https://mdr.nims.go.jp/datasets/c1c0321c-63b3-45f6-8eeb-49e0739c3b34) ## 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: - [ 8.888334810000000, -1.947754575000000, -0.034007660000000 ] # a - [ 8.888334810000000, 1.947754575000000, -0.034007660000000 ] # b - [ -2.661607250000000, 0.000000000000000, 9.591242619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.308598950000000, 0.308598950000000, 0.197202160000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.691401050000000, 0.691401050000000, 0.802797840000000 ] mass: 39.098300 - symbol: Cu # 4 coordinates: [ 0.895487700000000, 0.895487700000000, 0.717020930000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.484138120000000, 0.484138120000000, 0.863725060000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.104512300000000, 0.104512300000000, 0.282979070000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.922021190000000, 0.922021190000000, 0.972324150000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.077978810000000, 0.077978810000000, 0.027675850000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.302103140000000, 0.302103140000000, 0.587784290000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.515861880000000, 0.515861880000000, 0.136274940000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.697896860000000, 0.697896860000000, 0.412215710000000 ] mass: 63.546000 - symbol: Se # 12 coordinates: [ 0.960526610000000, 0.960526610000000, 0.216997040000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.344162940000000, 0.344162940000000, 0.852054450000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.655837060000000, 0.655837060000000, 0.147945550000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.039473390000000, 0.039473390000000, 0.783002960000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.158828460000000, 0.158828460000000, 0.526606800000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.841171540000000, 0.841171540000000, 0.473393200000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.056313297578994, -0.256705853200216, 0.015627159800453 ] # a* - [ 0.056313297578994, 0.256705853200216, 0.015627159800453 ] # b* - [ 0.000399340013264, 0.000000000000000, 0.104372595495298 ] # c*unit_cell: lattice: - [ 17.776669620000000, 0.000000000000000, -0.068015320000000 ] # a - [ 0.000000000000000, 3.895509150000000, 0.000000000000000 ] # b - [ -2.661607250000000, 0.000000000000000, 9.591242619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.808598950000000, 0.500000000000000, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.691401050000000, 0.000000000000000, 0.802797840000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.308598950000000, 0.000000000000000, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 6 coordinates: [ 0.191401050000000, 0.500000000000000, 0.802797840000000 ] mass: 39.098300 reduced_to: 3 - symbol: Cu # 7 coordinates: [ 0.895487700000000, 0.000000000000000, 0.717020930000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.984138120000000, 0.500000000000000, 0.863725060000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.604512300000000, 0.500000000000000, 0.282979070000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.922021190000000, 0.000000000000000, 0.972324150000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.577978810000000, 0.500000000000000, 0.027675850000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.802103140000000, 0.500000000000000, 0.587784290000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.515861880000000, 0.000000000000000, 0.136274940000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.697896860000000, 0.000000000000000, 0.412215710000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.395487700000000, 0.500000000000000, 0.717020930000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 16 coordinates: [ 0.484138120000000, 0.000000000000000, 0.863725060000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.104512300000000, 0.000000000000000, 0.282979070000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 18 coordinates: [ 0.422021190000000, 0.500000000000000, 0.972324150000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 19 coordinates: [ 0.077978810000000, 0.000000000000000, 0.027675850000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 20 coordinates: [ 0.302103140000000, 0.000000000000000, 0.587784290000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 21 coordinates: [ 0.015861880000000, 0.500000000000000, 0.136274940000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 22 coordinates: [ 0.197896860000000, 0.500000000000000, 0.412215710000000 ] mass: 63.546000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.960526610000000, 0.000000000000000, 0.216997040000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.844162940000000, 0.500000000000000, 0.852054450000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.655837060000000, 0.000000000000000, 0.147945550000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.539473390000000, 0.500000000000000, 0.783002960000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.658828460000000, 0.500000000000000, 0.526606800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.841171540000000, 0.000000000000000, 0.473393200000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.460526610000000, 0.500000000000000, 0.216997040000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 30 coordinates: [ 0.344162940000000, 0.000000000000000, 0.852054450000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 31 coordinates: [ 0.155837060000000, 0.500000000000000, 0.147945550000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.039473390000000, 0.000000000000000, 0.783002960000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 33 coordinates: [ 0.158828460000000, 0.000000000000000, 0.526606800000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 34 coordinates: [ 0.341171540000000, 0.500000000000000, 0.473393200000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 17.776669620000000, 0.000000000000000, -0.068015320000000 ] # a - [ 0.000000000000000, 11.686527450000000, 0.000000000000000 ] # b - [ -2.661607250000000, 0.000000000000000, 9.591242619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.808598950000000, 0.166666666666667, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.808598950000000, 0.500000000000000, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.808598950000000, 0.833333333333333, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 7 coordinates: [ 0.691401050000000, 0.000000000000000, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.691401050000000, 0.333333333333333, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.691401050000000, 0.666666666666667, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.308598950000000, 0.000000000000000, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.308598950000000, 0.333333333333333, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.308598950000000, 0.666666666666667, 0.197202160000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 16 coordinates: [ 0.191401050000000, 0.166666666666667, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 17 coordinates: [ 0.191401050000000, 0.500000000000000, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 18 coordinates: [ 0.191401050000000, 0.833333333333333, 0.802797840000000 ] mass: 39.098300 reduced_to: 7 - symbol: Cu # 19 coordinates: [ 0.895487700000000, 0.000000000000000, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.895487700000000, 0.333333333333333, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.895487700000000, 0.666666666666667, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.984138120000000, 0.166666666666667, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.984138120000000, 0.500000000000000, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 24 coordinates: [ 0.984138120000000, 0.833333333333333, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.604512300000000, 0.166666666666667, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.604512300000000, 0.500000000000000, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.604512300000000, 0.833333333333333, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.922021190000000, 0.000000000000000, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.922021190000000, 0.333333333333333, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.922021190000000, 0.666666666666667, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.577978810000000, 0.166666666666667, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.577978810000000, 0.500000000000000, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.577978810000000, 0.833333333333333, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.802103140000000, 0.166666666666667, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.802103140000000, 0.500000000000000, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.802103140000000, 0.833333333333333, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.515861880000000, 0.000000000000000, 0.136274940000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.515861880000000, 0.333333333333333, 0.136274940000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.515861880000000, 0.666666666666667, 0.136274940000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.697896860000000, 0.000000000000000, 0.412215710000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.697896860000000, 0.333333333333333, 0.412215710000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.697896860000000, 0.666666666666667, 0.412215710000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.395487700000000, 0.166666666666667, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 44 coordinates: [ 0.395487700000000, 0.500000000000000, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 45 coordinates: [ 0.395487700000000, 0.833333333333333, 0.717020930000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 46 coordinates: [ 0.484138120000000, 0.000000000000000, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 47 coordinates: [ 0.484138120000000, 0.333333333333333, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 48 coordinates: [ 0.484138120000000, 0.666666666666667, 0.863725060000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 49 coordinates: [ 0.104512300000000, 0.000000000000000, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 50 coordinates: [ 0.104512300000000, 0.333333333333333, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 51 coordinates: [ 0.104512300000000, 0.666666666666667, 0.282979070000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 52 coordinates: [ 0.422021190000000, 0.166666666666667, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 53 coordinates: [ 0.422021190000000, 0.500000000000000, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 54 coordinates: [ 0.422021190000000, 0.833333333333333, 0.972324150000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 55 coordinates: [ 0.077978810000000, 0.000000000000000, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 56 coordinates: [ 0.077978810000000, 0.333333333333333, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 57 coordinates: [ 0.077978810000000, 0.666666666666667, 0.027675850000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 58 coordinates: [ 0.302103140000000, 0.000000000000000, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 59 coordinates: [ 0.302103140000000, 0.333333333333333, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 60 coordinates: [ 0.302103140000000, 0.666666666666667, 0.587784290000000 ] mass: 63.546000 reduced_to: 34 - 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symbol: Se # 88 coordinates: [ 0.344162940000000, 0.000000000000000, 0.852054450000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 89 coordinates: [ 0.344162940000000, 0.333333333333333, 0.852054450000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 90 coordinates: [ 0.344162940000000, 0.666666666666667, 0.852054450000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 91 coordinates: [ 0.155837060000000, 0.166666666666667, 0.147945550000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 92 coordinates: [ 0.155837060000000, 0.500000000000000, 0.147945550000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 93 coordinates: [ 0.155837060000000, 0.833333333333333, 0.147945550000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 94 coordinates: [ 0.039473390000000, 0.000000000000000, 0.783002960000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 95 coordinates: [ 0.039473390000000, 0.333333333333333, 0.783002960000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 96 coordinates: [ 0.039473390000000, 0.666666666666667, 0.783002960000000 ] mass: 78.960000 reduced_to: 76 - 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