# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb0b34cf-0b84-48ad-b728-ad276172a576/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 CuTeBr / Fddd (70) / materials id 568778](https://mdr.nims.go.jp/datasets/7f7d86ef-6d95-450b-96fd-0a438366239f) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 11.164603274999999, 11.179319509999999 ] # a - [ 2.510533890000000, 0.000000000000000, 11.179319509999999 ] # b - [ 2.510533890000000, 11.164603274999999, 0.000000000000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.864717660000000, 0.135282340000000, 0.864717660000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.114717660000000, 0.385282340000000, 0.114717660000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.135282340000000, 0.864717660000000, 0.135282340000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.385282340000000, 0.114717660000000, 0.385282340000000 ] mass: 63.546000 - symbol: Te # 9 coordinates: [ 0.744182190000000, 0.647403190000000, 0.141314150000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.467100470000000, 0.141314150000000, 0.647403190000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.108685850000000, 0.782899530000000, 0.505817810000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.141314150000000, 0.467100470000000, 0.744182190000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.505817810000000, 0.602596810000000, 0.108685850000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.782899530000000, 0.108685850000000, 0.602596810000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.647403190000000, 0.744182190000000, 0.467100470000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.602596810000000, 0.505817810000000, 0.782899530000000 ] mass: 127.600000 - symbol: Br # 17 coordinates: [ 0.883792320000000, 0.251031400000000, 0.248289420000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.616886860000000, 0.248289420000000, 0.251031400000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.251031400000000, 0.883792320000000, 0.616886860000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.633113140000000, 0.001710580000000, 0.998968600000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.001710580000000, 0.633113140000000, 0.366207680000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.248289420000000, 0.616886860000000, 0.883792320000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.998968600000000, 0.366207680000000, 0.633113140000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.366207680000000, 0.998968600000000, 0.001710580000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.199160824712070, 0.044784394723600, 0.044725441432526 ] # a* - [ 0.199160824712070, -0.044784394723600, 0.044725441432526 ] # b* - [ 0.199160824712070, 0.044784394723600, -0.044725441432526 ] # c*unit_cell: lattice: - [ 5.021067780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.329206549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.358639019999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.364717660000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.250000000000000, 0.114717660000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.135282340000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.885282340000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.864717660000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 12 coordinates: [ 0.250000000000000, 0.614717660000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.635282340000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.385282340000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 19 coordinates: [ 0.500000000000000, 0.364717660000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.114717660000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.135282340000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 24 coordinates: [ 0.250000000000000, 0.885282340000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 27 coordinates: [ 0.500000000000000, 0.864717660000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.614717660000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 30 coordinates: [ 0.000000000000000, 0.635282340000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 32 coordinates: [ 0.250000000000000, 0.385282340000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Te # 33 coordinates: [ 0.394358670000000, 0.942748170000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.894358670000000, 0.057251830000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.644358670000000, 0.307251830000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.105641330000000, 0.942748170000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 37 coordinates: [ 0.355641330000000, 0.307251830000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.855641330000000, 0.192748170000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 39 coordinates: [ 0.605641330000000, 0.057251830000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.144358670000000, 0.192748170000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.394358670000000, 0.442748170000000, 0.695792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.894358670000000, 0.557251830000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 43 coordinates: [ 0.644358670000000, 0.807251830000000, 0.945792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 44 coordinates: [ 0.105641330000000, 0.442748170000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 45 coordinates: [ 0.355641330000000, 0.807251830000000, 0.054207310000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.855641330000000, 0.692748170000000, 0.945792690000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 47 coordinates: [ 0.605641330000000, 0.557251830000000, 0.695792690000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 48 coordinates: [ 0.144358670000000, 0.692748170000000, 0.054207310000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 49 coordinates: [ 0.894358670000000, 0.942748170000000, 0.695792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.394358670000000, 0.057251830000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 51 coordinates: [ 0.144358670000000, 0.307251830000000, 0.945792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 52 coordinates: [ 0.605641330000000, 0.942748170000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 53 coordinates: [ 0.855641330000000, 0.307251830000000, 0.054207310000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.355641330000000, 0.192748170000000, 0.945792690000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 55 coordinates: [ 0.105641330000000, 0.057251830000000, 0.695792690000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 56 coordinates: [ 0.644358670000000, 0.192748170000000, 0.054207310000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 57 coordinates: [ 0.894358670000000, 0.442748170000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 58 coordinates: [ 0.394358670000000, 0.557251830000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 59 coordinates: [ 0.144358670000000, 0.807251830000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 60 coordinates: [ 0.605641330000000, 0.442748170000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 61 coordinates: [ 0.855641330000000, 0.807251830000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.355641330000000, 0.692748170000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 63 coordinates: [ 0.105641330000000, 0.557251830000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 64 coordinates: [ 0.644358670000000, 0.692748170000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 40 - symbol: Br # 65 coordinates: [ 0.749660410000000, 0.066040870000000, 0.567411860000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.749660410000000, 0.933959130000000, 0.432588140000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.250339590000000, 0.933959130000000, 0.567411860000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.000339590000000, 0.316040870000000, 0.317411860000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.499660410000000, 0.183959130000000, 0.317411860000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.250339590000000, 0.066040870000000, 0.432588140000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.499660410000000, 0.316040870000000, 0.182588140000000 ] mass: 79.904000 reduced_to: 71 - 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symbol: Br # 81 coordinates: [ 0.249660410000000, 0.066040870000000, 0.067411860000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 82 coordinates: [ 0.249660410000000, 0.933959130000000, 0.932588140000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 83 coordinates: [ 0.750339590000000, 0.933959130000000, 0.067411860000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 84 coordinates: [ 0.500339590000000, 0.316040870000000, 0.817411860000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 85 coordinates: [ 0.999660410000000, 0.183959130000000, 0.817411860000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 86 coordinates: [ 0.750339590000000, 0.066040870000000, 0.932588140000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 87 coordinates: [ 0.999660410000000, 0.316040870000000, 0.682588140000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 88 coordinates: [ 0.500339590000000, 0.183959130000000, 0.682588140000000 ] mass: 79.904000 reduced_to: 72 - symbol: Br # 89 coordinates: [ 0.249660410000000, 0.566040870000000, 0.567411860000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 90 coordinates: [ 0.249660410000000, 0.433959130000000, 0.432588140000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 91 coordinates: [ 0.750339590000000, 0.433959130000000, 0.567411860000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 92 coordinates: [ 0.500339590000000, 0.816040870000000, 0.317411860000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 93 coordinates: [ 0.999660410000000, 0.683959130000000, 0.317411860000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 94 coordinates: [ 0.750339590000000, 0.566040870000000, 0.432588140000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 95 coordinates: [ 0.999660410000000, 0.816040870000000, 0.182588140000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 96 coordinates: [ 0.500339590000000, 0.683959130000000, 0.182588140000000 ] mass: 79.904000 reduced_to: 72supercell: lattice: - [ 5.021067780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.329206549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.358639019999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.364717660000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.250000000000000, 0.114717660000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.135282340000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.885282340000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.864717660000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 12 coordinates: [ 0.250000000000000, 0.614717660000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.635282340000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.385282340000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 19 coordinates: [ 0.500000000000000, 0.364717660000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.114717660000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.135282340000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 24 coordinates: [ 0.250000000000000, 0.885282340000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 27 coordinates: [ 0.500000000000000, 0.864717660000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.614717660000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 30 coordinates: [ 0.000000000000000, 0.635282340000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 32 coordinates: [ 0.250000000000000, 0.385282340000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Te # 33 coordinates: [ 0.394358670000000, 0.942748170000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.894358670000000, 0.057251830000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.644358670000000, 0.307251830000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.105641330000000, 0.942748170000000, 0.304207310000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 37 coordinates: [ 0.355641330000000, 0.307251830000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.855641330000000, 0.192748170000000, 0.445792690000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 39 coordinates: [ 0.605641330000000, 0.057251830000000, 0.195792690000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.144358670000000, 0.192748170000000, 0.554207310000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.394358670000000, 0.442748170000000, 0.695792690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.894358670000000, 0.557251830000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 43 coordinates: [ 0.644358670000000, 0.807251830000000, 0.945792690000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 44 coordinates: [ 0.105641330000000, 0.442748170000000, 0.804207310000000 ] mass: 127.600000 reduced_to: 36 - 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