# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f111f4f8-9c38-42eb-b937-ebb1349a45dd/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 CsZrCuSe3 / Cmcm (63) / materials id 7152](https://mdr.nims.go.jp/datasets/db7708e8-0de0-4119-99eb-4ac961dfc7ae) ## 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: "Cmcm" number: 63 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: - [ 1.939446795000000, -7.912729400000000, 0.000000000000000 ] # a - [ 1.939446795000000, 7.912729400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.099815550000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.530976030000000, 0.469023970000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.469023970000000, 0.530976030000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.614253970000000, 0.385746030000000, 0.552265560000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.385746030000000, 0.614253970000000, 0.447734440000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.061079470000000, 0.938920530000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.938920530000000, 0.061079470000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.614253970000000, 0.385746030000000, 0.947734440000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.385746030000000, 0.614253970000000, 0.052265560000000 ] mass: 78.960000 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Cs # 11 coordinates: [ 0.746074900000000, 0.253925100000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.253925100000000, 0.746074900000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.257805473854208, -0.063189321247356, 0.000000000000000 ] # a* - [ 0.257805473854208, 0.063189321247356, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099011709179184 ] # c*unit_cell: lattice: - [ 3.878893590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.825458800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.099815550000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.469023970000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.030976030000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.969023970000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.530976030000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.385746030000000, 0.552265560000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.114253970000000, 0.447734440000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.438920530000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.061079470000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.385746030000000, 0.947734440000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.114253970000000, 0.052265560000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.885746030000000, 0.552265560000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.614253970000000, 0.447734440000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.938920530000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.561079470000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.885746030000000, 0.947734440000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.614253970000000, 0.052265560000000 ] mass: 78.960000 reduced_to: 10 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.253925100000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.246074900000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.753925100000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.746074900000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 11.636680770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.825458800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.199631100000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.469023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333333333333, 0.469023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666666666667, 0.469023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.469023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.333333333333333, 0.469023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.666666666666667, 0.469023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.166666666666667, 0.030976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.030976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.833333333333333, 0.030976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.166666666666667, 0.030976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.030976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.833333333333333, 0.030976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.166666666666667, 0.969023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.969023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.833333333333333, 0.969023970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.166666666666667, 0.969023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.969023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.833333333333333, 0.969023970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.530976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 20 coordinates: [ 0.333333333333333, 0.530976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 21 coordinates: [ 0.666666666666667, 0.530976030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.530976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 23 coordinates: [ 0.333333333333333, 0.530976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.530976030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.385746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.333333333333333, 0.385746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.666666666666667, 0.385746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.385746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.385746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.385746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.166666666666667, 0.114253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.114253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.833333333333333, 0.114253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.166666666666667, 0.114253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.114253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.833333333333333, 0.114253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.166666666666667, 0.438920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.438920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.833333333333333, 0.438920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.166666666666667, 0.438920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.438920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.833333333333333, 0.438920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.061079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.061079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.061079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.061079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.061079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.061079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.385746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.385746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.385746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.385746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.385746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.385746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.114253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.114253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.114253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.114253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.114253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.114253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.885746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.885746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.885746030000000, 0.276132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.885746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.885746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.885746030000000, 0.776132780000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.614253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.614253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.614253970000000, 0.223867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.614253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.614253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.614253970000000, 0.723867220000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.938920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.938920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.938920530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.938920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.938920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.938920530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.561079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.561079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.561079470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.561079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.561079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.561079470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.885746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.885746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.885746030000000, 0.473867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.885746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.885746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.885746030000000, 0.973867220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.614253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.614253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.614253970000000, 0.026132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.614253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.614253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.614253970000000, 0.526132780000000 ] mass: 78.960000 reduced_to: 55 - symbol: Zr # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 106 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 107 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 108 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 109 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 111 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 115 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 117 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 118 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Zr # 120 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 103 - symbol: Cs # 121 coordinates: [ 0.000000000000000, 0.253925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.333333333333333, 0.253925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.666666666666667, 0.253925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.000000000000000, 0.253925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.333333333333333, 0.253925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.666666666666667, 0.253925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.166666666666667, 0.246074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.500000000000000, 0.246074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.833333333333333, 0.246074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.166666666666667, 0.246074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.500000000000000, 0.246074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.833333333333333, 0.246074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.166666666666667, 0.753925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.753925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 135 coordinates: [ 0.833333333333333, 0.753925100000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 136 coordinates: [ 0.166666666666667, 0.753925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 137 coordinates: [ 0.500000000000000, 0.753925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 138 coordinates: [ 0.833333333333333, 0.753925100000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 139 coordinates: [ 0.000000000000000, 0.746074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 140 coordinates: [ 0.333333333333333, 0.746074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 141 coordinates: [ 0.666666666666667, 0.746074900000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 142 coordinates: [ 0.000000000000000, 0.746074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 143 coordinates: [ 0.333333333333333, 0.746074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 144 coordinates: [ 0.666666666666667, 0.746074900000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 127born_effective_charge:- # 1 (Cu) - 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