# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/800f3ce7-f421-400f-98fe-da5a21bec10e/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 CsCuCl3 / P6_122 (178) / materials id 23032](https://mdr.nims.go.jp/datasets/f5b58891-01dc-4cd8-8e30-cfdb53f42952) ## 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_122" number: 178 Hall_symbol: "P 61 2 (0 0 -1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.046586040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.523293030000000, 6.102522550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.900051959999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.840021840000000, 0.636008800000000, 0.905239410000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.795986960000000, 0.159978160000000, 0.571906080000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.363991200000000, 0.204013040000000, 0.238572740000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.636008800000000, 0.795986960000000, 0.738572740000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.204013040000000, 0.363991200000000, 0.094760590000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.159978160000000, 0.363991200000000, 0.405239410000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.204013040000000, 0.840021840000000, 0.071906080000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.363991200000000, 0.159978160000000, 0.928093920000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.840021840000000, 0.204013040000000, 0.261427260000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.159978160000000, 0.795986960000000, 0.761427260000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.636008800000000, 0.840021840000000, 0.428093920000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.795986960000000, 0.636008800000000, 0.594760590000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.230942310000000, 0.115471150000000, 0.583333330000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.115471150000000, 0.884528850000000, 0.416666670000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.115471150000000, 0.230942310000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.884528850000000, 0.769057690000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.884528850000000, 0.115471150000000, 0.916666670000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.769057690000000, 0.884528850000000, 0.083333330000000 ] mass: 35.453000 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.058143480000000, 0.333333330000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.058143480000000, 0.058143480000000, 0.166666670000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.941856520000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.058143480000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.941856520000000, 0.941856520000000, 0.666666670000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.941856520000000, 0.833333330000000 ] mass: 63.546000 - symbol: Cs # 25 coordinates: [ 0.702901810000000, 0.351450900000000, 0.083333330000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.351450900000000, 0.648549100000000, 0.916666670000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.351450900000000, 0.702901810000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.648549100000000, 0.297098190000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.648549100000000, 0.351450900000000, 0.416666670000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.297098190000000, 0.648549100000000, 0.583333330000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.141912692802372, 0.081933331228596, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163866661992097, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.055865759620957 ] # c*unit_cell: lattice: - [ 7.046586040000000, -0.000000000000000, 0.000000000000000 ] # a - [ -3.523293030000000, 6.102522550000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 17.900051959999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.840021840000000, 0.636008800000000, 0.905239410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.795986960000000, 0.159978160000000, 0.571906080000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.363991200000000, 0.204013040000000, 0.238572740000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.636008800000000, 0.795986960000000, 0.738572740000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.204013040000000, 0.363991200000000, 0.094760590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.159978160000000, 0.363991200000000, 0.405239410000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.204013040000000, 0.840021840000000, 0.071906080000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.363991200000000, 0.159978160000000, 0.928093920000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.840021840000000, 0.204013040000000, 0.261427260000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.159978160000000, 0.795986960000000, 0.761427260000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.636008800000000, 0.840021840000000, 0.428093920000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.795986960000000, 0.636008800000000, 0.594760590000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.230942310000000, 0.115471150000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.115471150000000, 0.884528850000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.115471150000000, 0.230942310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.884528850000000, 0.769057690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.884528850000000, 0.115471150000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.769057690000000, 0.884528850000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.058143480000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.058143480000000, 0.058143480000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.941856520000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.058143480000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.941856520000000, 0.941856520000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.941856520000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.702901810000000, 0.351450900000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.351450900000000, 0.648549100000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.351450900000000, 0.702901810000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.648549100000000, 0.297098190000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.648549100000000, 0.351450900000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.297098190000000, 0.648549100000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 14.093172080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.046586060000000, 12.205045100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.900051959999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.420010920000000, 0.318004400000000, 0.905239410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.920010920000000, 0.318004400000000, 0.905239410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.420010920000000, 0.818004400000000, 0.905239410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.920010920000000, 0.818004400000000, 0.905239410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.397993480000000, 0.079989080000000, 0.571906080000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.897993480000000, 0.079989080000000, 0.571906080000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.397993480000000, 0.579989080000000, 0.571906080000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.897993480000000, 0.579989080000000, 0.571906080000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.181995600000000, 0.102006520000000, 0.238572740000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.681995600000000, 0.102006520000000, 0.238572740000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.181995600000000, 0.602006520000000, 0.238572740000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.681995600000000, 0.602006520000000, 0.238572740000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.318004400000000, 0.397993480000000, 0.738572740000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.818004400000000, 0.397993480000000, 0.738572740000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.318004400000000, 0.897993480000000, 0.738572740000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.818004400000000, 0.897993480000000, 0.738572740000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.102006520000000, 0.181995600000000, 0.094760590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.602006520000000, 0.181995600000000, 0.094760590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.102006520000000, 0.681995600000000, 0.094760590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.602006520000000, 0.681995600000000, 0.094760590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.079989080000000, 0.181995600000000, 0.405239410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.579989080000000, 0.181995600000000, 0.405239410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.079989080000000, 0.681995600000000, 0.405239410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.579989080000000, 0.681995600000000, 0.405239410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.102006520000000, 0.420010920000000, 0.071906080000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.602006520000000, 0.420010920000000, 0.071906080000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.102006520000000, 0.920010920000000, 0.071906080000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.602006520000000, 0.920010920000000, 0.071906080000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.181995600000000, 0.079989080000000, 0.928093920000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.681995600000000, 0.079989080000000, 0.928093920000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.181995600000000, 0.579989080000000, 0.928093920000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.681995600000000, 0.579989080000000, 0.928093920000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.420010920000000, 0.102006520000000, 0.261427260000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.920010920000000, 0.102006520000000, 0.261427260000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.420010920000000, 0.602006520000000, 0.261427260000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.920010920000000, 0.602006520000000, 0.261427260000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.079989080000000, 0.397993480000000, 0.761427260000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.579989080000000, 0.397993480000000, 0.761427260000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.079989080000000, 0.897993480000000, 0.761427260000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.579989080000000, 0.897993480000000, 0.761427260000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.318004400000000, 0.420010920000000, 0.428093920000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.818004400000000, 0.420010920000000, 0.428093920000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.318004400000000, 0.920010920000000, 0.428093920000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.818004400000000, 0.920010920000000, 0.428093920000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.397993480000000, 0.318004400000000, 0.594760590000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.897993480000000, 0.318004400000000, 0.594760590000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.397993480000000, 0.818004400000000, 0.594760590000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.897993480000000, 0.818004400000000, 0.594760590000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.115471155000000, 0.057735575000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.615471155000000, 0.057735575000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.115471155000000, 0.557735575000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.615471155000000, 0.557735575000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.057735575000000, 0.442264425000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.557735575000000, 0.442264425000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.057735575000000, 0.942264425000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.557735575000000, 0.942264425000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.057735575000000, 0.115471155000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.557735575000000, 0.115471155000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.057735575000000, 0.615471155000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.557735575000000, 0.615471155000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.442264425000000, 0.384528845000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.942264425000000, 0.384528845000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.442264425000000, 0.884528845000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.942264425000000, 0.884528845000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.442264425000000, 0.057735575000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.942264425000000, 0.057735575000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.442264425000000, 0.557735575000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.942264425000000, 0.557735575000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.384528845000000, 0.442264425000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.884528845000000, 0.442264425000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.384528845000000, 0.942264425000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.884528845000000, 0.942264425000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.029071740000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.029071740000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.529071740000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.529071740000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.029071740000000, 0.029071740000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.529071740000000, 0.029071740000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.029071740000000, 0.529071740000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.529071740000000, 0.529071740000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.470928260000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.970928260000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.470928260000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.970928260000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.029071740000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.529071740000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.029071740000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.529071740000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.470928260000000, 0.470928260000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.970928260000000, 0.470928260000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.470928260000000, 0.970928260000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.970928260000000, 0.970928260000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.470928260000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.500000000000000, 0.470928260000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.000000000000000, 0.970928260000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 96 coordinates: [ 0.500000000000000, 0.970928260000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.351450905000000, 0.175725450000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.851450905000000, 0.175725450000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.351450905000000, 0.675725450000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.851450905000000, 0.675725450000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.175725450000000, 0.324274550000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.675725450000000, 0.324274550000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.175725450000000, 0.824274550000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.675725450000000, 0.824274550000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.175725450000000, 0.351450905000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.675725450000000, 0.351450905000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - 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