# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e603f46-9e31-4456-a76d-2406861215b2/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 CuBi3PbS6 / Pmc2_1 (26) / materials id 542302](https://mdr.nims.go.jp/datasets/87ffab8d-3f9b-4d08-a5af-3d1ffe75e47e) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.986109890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.982863829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.389985590000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.926547480000000, 0.419107370000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.073452520000000, 0.919107370000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.567929960000000, 0.403713910000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.432070040000000, 0.903713910000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.216652550000000, 0.567002900000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.783347450000000, 0.067002900000000 ] mass: 208.980400 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.254380080000000, 0.227131160000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.745619920000000, 0.727131160000000 ] mass: 207.200000 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.460071950000000, 0.641172390000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.539928050000000, 0.141172390000000 ] mass: 63.546000 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.801912040000000, 0.528927960000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.198087960000000, 0.028927960000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.109389730000000, 0.360788600000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.890610270000000, 0.860788600000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.450152490000000, 0.192418330000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.549847510000000, 0.692418330000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.690094020000000, 0.288956500000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.309905980000000, 0.788956500000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.377401510000000, 0.456797220000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.622598490000000, 0.956797220000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.055329530000000, 0.624933660000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.944670470000000, 0.124933660000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.250871156991610, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.091050933115320, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087796423630067 ] # c*unit_cell: lattice: - [ 3.986109890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.982863829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.389985590000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.926547480000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.073452520000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.567929960000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.432070040000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.216652550000000, 0.567002900000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.783347450000000, 0.067002900000000 ] mass: 208.980400 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.254380080000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.745619920000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.460071950000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.539928050000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.801912040000000, 0.528927960000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.198087960000000, 0.028927960000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.109389730000000, 0.360788600000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.890610270000000, 0.860788600000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.450152490000000, 0.192418330000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.549847510000000, 0.692418330000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.690094020000000, 0.288956500000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.309905980000000, 0.788956500000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.377401510000000, 0.456797220000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.622598490000000, 0.956797220000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.055329530000000, 0.624933660000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.944670470000000, 0.124933660000000 ] mass: 32.065000 reduced_to: 22supercell: lattice: - [ 11.958329669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.965727659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.389985590000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.463273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333333333333, 0.463273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.666666666666667, 0.463273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.963273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.333333333333333, 0.963273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666666666667, 0.963273740000000, 0.419107370000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.036726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.333333333333333, 0.036726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.666666666666667, 0.036726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.536726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 11 coordinates: [ 0.333333333333333, 0.536726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.666666666666667, 0.536726260000000, 0.919107370000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 13 coordinates: [ 0.166666666666667, 0.283964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.283964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.833333333333333, 0.283964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.166666666666667, 0.783964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.500000000000000, 0.783964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 18 coordinates: [ 0.833333333333333, 0.783964980000000, 0.403713910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 19 coordinates: [ 0.166666666666667, 0.216035020000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.500000000000000, 0.216035020000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.833333333333333, 0.216035020000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.166666666666667, 0.716035020000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 23 coordinates: [ 0.500000000000000, 0.716035020000000, 0.903713910000000 ] mass: 208.980400 reduced_to: 19 - 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symbol: Bi # 33 coordinates: [ 0.833333333333333, 0.391673725000000, 0.067002900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.166666666666667, 0.891673725000000, 0.067002900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.500000000000000, 0.891673725000000, 0.067002900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.833333333333333, 0.891673725000000, 0.067002900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.127190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.333333333333333, 0.127190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.666666666666667, 0.127190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.000000000000000, 0.627190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.333333333333333, 0.627190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 42 coordinates: [ 0.666666666666667, 0.627190040000000, 0.227131160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.372809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.333333333333333, 0.372809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.666666666666667, 0.372809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.872809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.333333333333333, 0.872809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.666666666666667, 0.872809960000000, 0.727131160000000 ] mass: 207.200000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.230035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.230035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.230035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.000000000000000, 0.730035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.333333333333333, 0.730035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.730035975000000, 0.641172390000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.269964025000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.269964025000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.269964025000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.769964025000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.769964025000000, 0.141172390000000 ] mass: 63.546000 reduced_to: 55 - 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