# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b34c778-3634-4f20-8a33-15864b99139b/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 CsErZnTe3 / Cmcm (63) / materials id 569107](https://mdr.nims.go.jp/datasets/fcc9acd4-2967-4c89-889a-b7c7bf2f8d82) ## 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: - [ 2.164246710000000, -8.384896700000001, 0.000000000000000 ] # a - [ 2.164246710000000, 8.384896700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.423060820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.252468140000000, 0.747531860000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.747531860000000, 0.252468140000000, 0.250000000000000 ] mass: 132.905452 - symbol: Er # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Zn # 5 coordinates: [ 0.536648250000000, 0.463351750000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.463351750000000, 0.536648250000000, 0.250000000000000 ] mass: 65.380000 - symbol: Te # 7 coordinates: [ 0.938773290000000, 0.061226710000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.379072850000000, 0.620927150000000, 0.056111910000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.061226710000000, 0.938773290000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.620927150000000, 0.379072850000000, 0.556111910000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.620927150000000, 0.379072850000000, 0.943888090000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.379072850000000, 0.620927150000000, 0.443888090000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.231027265833293, -0.059631026819925, 0.000000000000000 ] # a* - [ 0.231027265833293, 0.059631026819925, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087542210950077 ] # c*unit_cell: lattice: - [ 4.328493420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.769793400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.423060820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.247531860000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.252468140000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.747531860000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.752468140000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.463351750000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.036648250000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.963351750000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.536648250000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.061226710000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.500000000000000, 0.120927150000000, 0.056111910000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.500000000000000, 0.438773290000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.379072850000000, 0.556111910000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.000000000000000, 0.379072850000000, 0.943888090000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500000000000000, 0.120927150000000, 0.443888090000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.500000000000000, 0.561226710000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.620927150000000, 0.056111910000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 21 coordinates: [ 0.000000000000000, 0.938773290000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 22 coordinates: [ 0.500000000000000, 0.879072850000000, 0.556111910000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 23 coordinates: [ 0.500000000000000, 0.879072850000000, 0.943888090000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.000000000000000, 0.620927150000000, 0.443888090000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 12.985480259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.769793400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.846121640000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.247531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.247531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.247531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.247531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.247531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.247531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.252468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.252468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.252468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.252468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.252468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.252468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.747531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.747531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.747531860000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.747531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.747531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.747531860000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.166666666666667, 0.752468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.752468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.833333333333333, 0.752468140000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.166666666666667, 0.752468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.752468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.833333333333333, 0.752468140000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Er # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 27 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 25 - 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symbol: Er # 39 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 43 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 45 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 46 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 48 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 31 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.463351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.463351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.463351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.463351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.463351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.463351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.036648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.036648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.036648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.036648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.036648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.036648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.963351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.963351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.963351750000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.963351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.963351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.963351750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.536648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.333333333333333, 0.536648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.536648250000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.000000000000000, 0.536648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.333333333333333, 0.536648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.666666666666667, 0.536648250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.061226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.061226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.061226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.061226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.061226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.061226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.166666666666667, 0.120927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.120927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.833333333333333, 0.120927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.166666666666667, 0.120927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.500000000000000, 0.120927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.833333333333333, 0.120927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.166666666666667, 0.438773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.500000000000000, 0.438773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.833333333333333, 0.438773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.166666666666667, 0.438773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.500000000000000, 0.438773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.833333333333333, 0.438773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.000000000000000, 0.379072850000000, 0.278055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.333333333333333, 0.379072850000000, 0.278055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.666666666666667, 0.379072850000000, 0.278055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.000000000000000, 0.379072850000000, 0.778055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.333333333333333, 0.379072850000000, 0.778055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.666666666666667, 0.379072850000000, 0.778055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.000000000000000, 0.379072850000000, 0.471944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.333333333333333, 0.379072850000000, 0.471944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.666666666666667, 0.379072850000000, 0.471944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.000000000000000, 0.379072850000000, 0.971944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.333333333333333, 0.379072850000000, 0.971944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.666666666666667, 0.379072850000000, 0.971944045000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.166666666666667, 0.120927150000000, 0.221944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.120927150000000, 0.221944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 105 coordinates: [ 0.833333333333333, 0.120927150000000, 0.221944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 106 coordinates: [ 0.166666666666667, 0.120927150000000, 0.721944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 107 coordinates: [ 0.500000000000000, 0.120927150000000, 0.721944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 108 coordinates: [ 0.833333333333333, 0.120927150000000, 0.721944045000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 109 coordinates: [ 0.166666666666667, 0.561226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.500000000000000, 0.561226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.833333333333333, 0.561226710000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.166666666666667, 0.561226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.500000000000000, 0.561226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 114 coordinates: [ 0.833333333333333, 0.561226710000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 115 coordinates: [ 0.000000000000000, 0.620927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 116 coordinates: [ 0.333333333333333, 0.620927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 117 coordinates: [ 0.666666666666667, 0.620927150000000, 0.028055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 118 coordinates: [ 0.000000000000000, 0.620927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 119 coordinates: [ 0.333333333333333, 0.620927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 120 coordinates: [ 0.666666666666667, 0.620927150000000, 0.528055955000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 121 coordinates: [ 0.000000000000000, 0.938773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 122 coordinates: [ 0.333333333333333, 0.938773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 123 coordinates: [ 0.666666666666667, 0.938773290000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 124 coordinates: [ 0.000000000000000, 0.938773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 125 coordinates: [ 0.333333333333333, 0.938773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 126 coordinates: [ 0.666666666666667, 0.938773290000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 127 coordinates: [ 0.166666666666667, 0.879072850000000, 0.278055955000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 128 coordinates: [ 0.500000000000000, 0.879072850000000, 0.278055955000000 ] mass: 127.600000 reduced_to: 91 - 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