# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e643310-cce5-48be-8a3c-10aee7a0e17a/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 Ba6NaCu3Te14 / P6_3/mcm (193) / materials id 569168](https://mdr.nims.go.jp/datasets/5cc2a4b0-46c9-4b2b-aa99-ecadd25f2a08) ## 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: "P6_3/mcm" number: 193 Hall_symbol: "-P 6c 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.067025120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.033512560000000, 12.182401110000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.932679530000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.242501910000000, 0.791746680000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.450755240000000, 0.242501910000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.549244760000000, 0.791746680000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.791746680000000, 0.549244760000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.757498090000000, 0.549244760000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.242501910000000, 0.450755240000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.791746680000000, 0.242501910000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.757498090000000, 0.208253320000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.208253320000000, 0.450755240000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.208253320000000, 0.757498090000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.549244760000000, 0.757498090000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.450755240000000, 0.208253320000000, 0.250000000000000 ] mass: 137.327000 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cu # 15 coordinates: [ 0.807129530000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.807129530000000, 0.807129530000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.807129530000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.192870470000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.192870470000000, 0.192870470000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.192870470000000, 0.750000000000000 ] mass: 63.546000 - symbol: Te # 21 coordinates: [ 0.170382360000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.316862270000000, 0.524905930000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.829617640000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.683137730000000, 0.683137730000000, 0.975094070000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.316862270000000, 0.000000000000000, 0.975094070000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.170382360000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.683137730000000, 0.475094070000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.683137730000000, 0.024905930000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.469710550000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.316862270000000, 0.316862270000000, 0.024905930000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.829617640000000, 0.829617640000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.469710550000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.683137730000000, 0.000000000000000, 0.024905930000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 37 coordinates: [ 0.683137730000000, 0.000000000000000, 0.475094070000000 ] mass: 127.600000 - symbol: Te # 38 coordinates: [ 0.530289450000000, 0.530289450000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 39 coordinates: [ 0.469710550000000, 0.469710550000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 40 coordinates: [ 0.316862270000000, 0.000000000000000, 0.524905930000000 ] mass: 127.600000 - symbol: Te # 41 coordinates: [ 0.683137730000000, 0.683137730000000, 0.524905930000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.000000000000000, 0.316862270000000, 0.975094070000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.316862270000000, 0.316862270000000, 0.475094070000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.530289450000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.530289450000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.829617640000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.170382360000000, 0.170382360000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.071088235889921, 0.041042812125893, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.082085624251786, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.111948491675039 ] # c*unit_cell: lattice: - [ 14.067025120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.033512560000000, 12.182401110000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.932679530000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.242501910000000, 0.791746680000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.450755240000000, 0.242501910000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.549244760000000, 0.791746680000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.791746680000000, 0.549244760000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.757498090000000, 0.549244760000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.242501910000000, 0.450755240000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.791746680000000, 0.242501910000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.757498090000000, 0.208253320000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.208253320000000, 0.450755240000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.208253320000000, 0.757498090000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.549244760000000, 0.757498090000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.450755240000000, 0.208253320000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.807129530000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.807129530000000, 0.807129530000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.807129530000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.192870470000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.192870470000000, 0.192870470000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.192870470000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.170382360000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.316862270000000, 0.524905930000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.829617640000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.683137730000000, 0.683137730000000, 0.975094070000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.316862270000000, 0.000000000000000, 0.975094070000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.170382360000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.683137730000000, 0.475094070000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.683137730000000, 0.024905930000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.469710550000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.316862270000000, 0.316862270000000, 0.024905930000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.829617640000000, 0.829617640000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 32 - symbol: Te # 33 coordinates: [ 0.469710550000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.683137730000000, 0.000000000000000, 0.024905930000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 36 - symbol: Te # 37 coordinates: [ 0.683137730000000, 0.000000000000000, 0.475094070000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.530289450000000, 0.530289450000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 38 - symbol: Te # 39 coordinates: [ 0.469710550000000, 0.469710550000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.316862270000000, 0.000000000000000, 0.524905930000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.683137730000000, 0.683137730000000, 0.524905930000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.000000000000000, 0.316862270000000, 0.975094070000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.316862270000000, 0.316862270000000, 0.475094070000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.530289450000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.530289450000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.829617640000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.170382360000000, 0.170382360000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 48supercell: lattice: - [ 14.067025120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.033512560000000, 12.182401110000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.865359059999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.242501910000000, 0.791746680000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.242501910000000, 0.791746680000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.450755240000000, 0.242501910000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.450755240000000, 0.242501910000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.549244760000000, 0.791746680000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.549244760000000, 0.791746680000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.791746680000000, 0.549244760000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.791746680000000, 0.549244760000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.757498090000000, 0.549244760000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.757498090000000, 0.549244760000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.242501910000000, 0.450755240000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.242501910000000, 0.450755240000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.791746680000000, 0.242501910000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.791746680000000, 0.242501910000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.757498090000000, 0.208253320000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.757498090000000, 0.208253320000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.208253320000000, 0.450755240000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.208253320000000, 0.450755240000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.208253320000000, 0.757498090000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.208253320000000, 0.757498090000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.549244760000000, 0.757498090000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.549244760000000, 0.757498090000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.450755240000000, 0.208253320000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.450755240000000, 0.208253320000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.807129530000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.807129530000000, 0.000000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.807129530000000, 0.807129530000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.807129530000000, 0.807129530000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.807129530000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.807129530000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.192870470000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.192870470000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.192870470000000, 0.192870470000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.192870470000000, 0.192870470000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.192870470000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.192870470000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.170382360000000, 0.000000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.170382360000000, 0.000000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.316862270000000, 0.262452965000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.316862270000000, 0.762452965000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.829617640000000, 0.000000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.829617640000000, 0.000000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 49 coordinates: [ 0.683137730000000, 0.683137730000000, 0.487547035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.683137730000000, 0.683137730000000, 0.987547035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.316862270000000, 0.000000000000000, 0.487547035000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.316862270000000, 0.000000000000000, 0.987547035000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 53 coordinates: [ 0.000000000000000, 0.170382360000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.000000000000000, 0.170382360000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.683137730000000, 0.237547035000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.000000000000000, 0.683137730000000, 0.737547035000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.000000000000000, 0.683137730000000, 0.012452965000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.683137730000000, 0.512452965000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.000000000000000, 0.469710550000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.000000000000000, 0.469710550000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 61 coordinates: [ 0.316862270000000, 0.316862270000000, 0.012452965000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.316862270000000, 0.316862270000000, 0.512452965000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.829617640000000, 0.829617640000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.829617640000000, 0.829617640000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 65 coordinates: [ 0.469710550000000, 0.000000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.469710550000000, 0.000000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.683137730000000, 0.000000000000000, 0.012452965000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.683137730000000, 0.000000000000000, 0.512452965000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 73 coordinates: [ 0.683137730000000, 0.000000000000000, 0.237547035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.683137730000000, 0.000000000000000, 0.737547035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.530289450000000, 0.530289450000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 75 - symbol: Te # 76 coordinates: [ 0.530289450000000, 0.530289450000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 75 - symbol: Te # 77 coordinates: [ 0.469710550000000, 0.469710550000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.469710550000000, 0.469710550000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.316862270000000, 0.000000000000000, 0.262452965000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.316862270000000, 0.000000000000000, 0.762452965000000 ] mass: 127.600000 reduced_to: 79 - 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