# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a2c2b26-6850-4f60-93e6-9d0600d61628/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 Li3CuS2 / R-3c (167) / materials id 867700](https://mdr.nims.go.jp/datasets/f601909f-70ce-4155-bbff-b425eb6133ea) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.274506790000003, 1.890537376666665, 5.098999519999995 ] # a - [ -3.274506789999996, 1.890537376666665, 5.098999519999995 ] # b - [ 0.000000000000003, -3.781074753333335, 5.098999519999995 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.974691390000001, 0.525308610000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.025308600000000, 0.474691390000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.474691390000000, 0.750000000000000, 0.025308600000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.525308610000000, 0.250000000000001, 0.974691390000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.974691390000000, 0.525308610000001, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.025308600000000, 0.474691390000000 ] mass: 6.941000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.362526700000000, 0.362526710000000, 0.362526700000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.637473290000000, 0.637473300000001, 0.637473290000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.137473290000000, 0.137473300000002, 0.137473290000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.862526700000000, 0.862526710000002, 0.862526700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.152694751321618, 0.088158355779523, 0.065372301375179 ] # a* - [ -0.152694751321618, 0.088158355779523, 0.065372301375179 ] # b* - [ 0.000000000000000, -0.176316711559047, 0.065372301375179 ] # c*unit_cell: lattice: - [ 6.549013580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.274506790000000, 5.671612130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.296998560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.724691390000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.941975270000000, 0.333333330000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.391358060000000, 0.058024730000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.275308610000000, 0.275308610000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.724691390000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.608641940000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.666666670000000, 0.058024730000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.608641940000000, 0.666666670000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.058024730000000, 0.391358060000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.941975270000000, 0.608641940000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.391358060000000, 0.333333330000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.333333330000000, 0.941975270000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.333333330000000, 0.391358060000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.275308610000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.724691390000000, 0.724691390000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.608641940000000, 0.941975270000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.058024730000000, 0.666666670000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.275308610000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029193370000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.304139960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804139960000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529193370000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362526700000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637473300000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137473300000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862526700000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695860040000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.970806630000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470806630000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195860040000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 13.098027159999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.549013580000000, 11.343224260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.296998560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.362345695000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.362345695000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.862345695000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.862345695000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.470987635000000, 0.166666665000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.970987635000000, 0.166666665000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.470987635000000, 0.666666665000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.970987635000000, 0.666666665000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.195679030000000, 0.029012365000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.695679030000000, 0.029012365000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.195679030000000, 0.529012365000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.695679030000000, 0.529012365000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.137654305000000, 0.137654305000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.637654305000000, 0.137654305000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.137654305000000, 0.637654305000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.637654305000000, 0.637654305000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.362345695000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.862345695000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.362345695000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.862345695000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.333333335000000, 0.304320970000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.833333335000000, 0.304320970000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.333333335000000, 0.804320970000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.833333335000000, 0.804320970000000, 0.083333330000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.333333335000000, 0.029012365000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.833333335000000, 0.029012365000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.333333335000000, 0.529012365000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.833333335000000, 0.529012365000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.304320970000000, 0.333333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.804320970000000, 0.333333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.304320970000000, 0.833333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 32 coordinates: [ 0.804320970000000, 0.833333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 33 coordinates: [ 0.029012365000000, 0.195679030000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.529012365000000, 0.195679030000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.029012365000000, 0.695679030000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 36 coordinates: [ 0.529012365000000, 0.695679030000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 37 coordinates: [ 0.470987635000000, 0.304320970000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.970987635000000, 0.304320970000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.470987635000000, 0.804320970000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.970987635000000, 0.804320970000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.195679030000000, 0.166666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.695679030000000, 0.166666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.195679030000000, 0.666666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 44 coordinates: [ 0.695679030000000, 0.666666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 45 coordinates: [ 0.166666665000000, 0.470987635000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.666666665000000, 0.470987635000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.166666665000000, 0.970987635000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 48 coordinates: [ 0.666666665000000, 0.970987635000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 49 coordinates: [ 0.166666665000000, 0.195679030000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.666666665000000, 0.195679030000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 51 coordinates: [ 0.166666665000000, 0.695679030000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 52 coordinates: [ 0.666666665000000, 0.695679030000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 53 coordinates: [ 0.137654305000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 54 coordinates: [ 0.637654305000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 55 coordinates: [ 0.137654305000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 56 coordinates: [ 0.637654305000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 57 coordinates: [ 0.362345695000000, 0.362345695000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.862345695000000, 0.362345695000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 59 coordinates: [ 0.362345695000000, 0.862345695000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 60 coordinates: [ 0.862345695000000, 0.862345695000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 61 coordinates: [ 0.304320970000000, 0.470987635000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 62 coordinates: [ 0.804320970000000, 0.470987635000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 63 coordinates: [ 0.304320970000000, 0.970987635000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 64 coordinates: [ 0.804320970000000, 0.970987635000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 65 coordinates: [ 0.029012365000000, 0.333333335000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 66 coordinates: [ 0.529012365000000, 0.333333335000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 67 coordinates: [ 0.029012365000000, 0.833333335000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 68 coordinates: [ 0.529012365000000, 0.833333335000000, 0.916666670000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 69 coordinates: [ 0.000000000000000, 0.137654305000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 70 coordinates: [ 0.500000000000000, 0.137654305000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 71 coordinates: [ 0.000000000000000, 0.637654305000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 72 coordinates: [ 0.500000000000000, 0.637654305000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: S # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.029193370000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.029193370000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.029193370000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.029193370000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.304139960000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.304139960000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.304139960000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.304139960000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.804139960000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.804139960000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.804139960000000 ] mass: 32.065000 reduced_to: 105 - 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