# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c132a6b5-9954-4f3b-8a78-ee48beaf6481/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 TlCu5Se3 / P4_2/mnm (136) / materials id 541923](https://mdr.nims.go.jp/datasets/c6d663ec-94e9-4feb-8d95-96e0e8d1ef2a) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 12.657084200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.657084200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.847503270000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.103516480000000, 0.103516480000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.396483520000000, 0.603516480000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.603516480000000, 0.396483520000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.896483520000000, 0.896483520000000, 0.000000000000000 ] mass: 204.383300 - symbol: Cu # 5 coordinates: [ 0.814646830000000, 0.185353170000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.314646830000000, 0.314646830000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.685353170000000, 0.685353170000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.185353170000000, 0.814646830000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.207984560000000, 0.412351610000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.087648390000000, 0.707984560000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.912351610000000, 0.292015440000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.792015440000000, 0.587648390000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.707984560000000, 0.087648390000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.292015440000000, 0.912351610000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.412351610000000, 0.207984560000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.587648390000000, 0.792015440000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.008689350000000, 0.397687100000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.102312900000000, 0.508689350000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.897687100000000, 0.491310650000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.991310650000000, 0.602312900000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.508689350000000, 0.102312900000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.491310650000000, 0.897687100000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.397687100000000, 0.008689350000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.602312900000000, 0.991310650000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 25 coordinates: [ 0.396949930000000, 0.396949930000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.103050070000000, 0.896949930000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.896949930000000, 0.103050070000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.603050070000000, 0.603050070000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.613712540000000, 0.182918140000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.317081860000000, 0.113712540000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.682918140000000, 0.886287460000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.386287460000000, 0.817081860000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.113712540000000, 0.317081860000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.886287460000000, 0.682918140000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.182918140000000, 0.613712540000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.817081860000000, 0.386287460000000, 0.000000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.079007138152719, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.079007138152719, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.259908810941699 ] # c*unit_cell: lattice: - [ 12.657084200000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 12.657084200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.847503270000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.103516480000000, 0.103516480000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.396483520000000, 0.603516480000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.603516480000000, 0.396483520000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.896483520000000, 0.896483520000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.814646830000000, 0.185353170000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.314646830000000, 0.314646830000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.685353170000000, 0.685353170000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.185353170000000, 0.814646830000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.207984560000000, 0.412351610000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.087648390000000, 0.707984560000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.912351610000000, 0.292015440000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.792015440000000, 0.587648390000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.707984560000000, 0.087648390000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.292015440000000, 0.912351610000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.412351610000000, 0.207984560000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.587648390000000, 0.792015440000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.008689350000000, 0.397687100000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.102312900000000, 0.508689350000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.897687100000000, 0.491310650000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.991310650000000, 0.602312900000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.508689350000000, 0.102312900000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.491310650000000, 0.897687100000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.397687100000000, 0.008689350000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.602312900000000, 0.991310650000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.396949930000000, 0.396949930000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.103050070000000, 0.896949930000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.896949930000000, 0.103050070000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.603050070000000, 0.603050070000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.613712540000000, 0.182918140000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.317081860000000, 0.113712540000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.682918140000000, 0.886287460000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.386287460000000, 0.817081860000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.113712540000000, 0.317081860000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.886287460000000, 0.682918140000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.182918140000000, 0.613712540000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.817081860000000, 0.386287460000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 12.657084200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.657084200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.390013079999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.103516480000000, 0.103516480000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.103516480000000, 0.103516480000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.103516480000000, 0.103516480000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.103516480000000, 0.103516480000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.396483520000000, 0.603516480000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.396483520000000, 0.603516480000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.396483520000000, 0.603516480000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.396483520000000, 0.603516480000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.603516480000000, 0.396483520000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.603516480000000, 0.396483520000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.603516480000000, 0.396483520000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.603516480000000, 0.396483520000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.896483520000000, 0.896483520000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.896483520000000, 0.896483520000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.896483520000000, 0.896483520000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.896483520000000, 0.896483520000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.814646830000000, 0.185353170000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.814646830000000, 0.185353170000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.814646830000000, 0.185353170000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.814646830000000, 0.185353170000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.314646830000000, 0.314646830000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.314646830000000, 0.314646830000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.314646830000000, 0.314646830000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.314646830000000, 0.314646830000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.685353170000000, 0.685353170000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.685353170000000, 0.685353170000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.685353170000000, 0.685353170000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.685353170000000, 0.685353170000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.185353170000000, 0.814646830000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.185353170000000, 0.814646830000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.185353170000000, 0.814646830000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.185353170000000, 0.814646830000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.207984560000000, 0.412351610000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.207984560000000, 0.412351610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.207984560000000, 0.412351610000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.207984560000000, 0.412351610000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.087648390000000, 0.707984560000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.087648390000000, 0.707984560000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.087648390000000, 0.707984560000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.087648390000000, 0.707984560000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.912351610000000, 0.292015440000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.912351610000000, 0.292015440000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.912351610000000, 0.292015440000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.912351610000000, 0.292015440000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.792015440000000, 0.587648390000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.792015440000000, 0.587648390000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.792015440000000, 0.587648390000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.792015440000000, 0.587648390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.707984560000000, 0.087648390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.707984560000000, 0.087648390000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.707984560000000, 0.087648390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.707984560000000, 0.087648390000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.292015440000000, 0.912351610000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.292015440000000, 0.912351610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.292015440000000, 0.912351610000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.292015440000000, 0.912351610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.412351610000000, 0.207984560000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.412351610000000, 0.207984560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.412351610000000, 0.207984560000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.412351610000000, 0.207984560000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.587648390000000, 0.792015440000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.587648390000000, 0.792015440000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.587648390000000, 0.792015440000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.587648390000000, 0.792015440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.008689350000000, 0.397687100000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.008689350000000, 0.397687100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.008689350000000, 0.397687100000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.008689350000000, 0.397687100000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.102312900000000, 0.508689350000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.102312900000000, 0.508689350000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.102312900000000, 0.508689350000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.102312900000000, 0.508689350000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.897687100000000, 0.491310650000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.897687100000000, 0.491310650000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.897687100000000, 0.491310650000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.897687100000000, 0.491310650000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.991310650000000, 0.602312900000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.991310650000000, 0.602312900000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.991310650000000, 0.602312900000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.991310650000000, 0.602312900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.508689350000000, 0.102312900000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.508689350000000, 0.102312900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.508689350000000, 0.102312900000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.508689350000000, 0.102312900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.491310650000000, 0.897687100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.491310650000000, 0.897687100000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.491310650000000, 0.897687100000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.491310650000000, 0.897687100000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.397687100000000, 0.008689350000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.397687100000000, 0.008689350000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.397687100000000, 0.008689350000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.397687100000000, 0.008689350000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.602312900000000, 0.991310650000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.602312900000000, 0.991310650000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.602312900000000, 0.991310650000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 93 - 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