# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6699e98-6eb7-4a37-9c5e-24deb7b1d478/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 Ba(CuSe)2 / Pnma (62) / materials id 4473](https://mdr.nims.go.jp/datasets/f9df0b35-6967-4f3b-aabc-011f422b4839) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.405804789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.156280490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.665718439999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.079395600000000, 0.250000000000000, 0.457423000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.920604400000000, 0.750000000000000, 0.542577000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.420604400000000, 0.750000000000000, 0.957423000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.579395600000000, 0.250000000000000, 0.042577000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.946129670000000, 0.750000000000000, 0.114005410000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.053870330000000, 0.250000000000000, 0.885994590000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.446129670000000, 0.750000000000000, 0.385994590000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.553870330000000, 0.250000000000000, 0.614005410000000 ] mass: 63.546000 - symbol: Se # 9 coordinates: [ 0.843013370000000, 0.250000000000000, 0.039713100000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.156986630000000, 0.750000000000000, 0.960286900000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.656986630000000, 0.750000000000000, 0.539713100000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.343013370000000, 0.250000000000000, 0.460286900000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.525580480000000, 0.750000000000000, 0.168162710000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.474419520000000, 0.250000000000000, 0.831837290000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.025580480000000, 0.750000000000000, 0.331837290000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.974419520000000, 0.250000000000000, 0.668162710000000 ] mass: 78.960000 - symbol: Ba # 17 coordinates: [ 0.757022180000000, 0.750000000000000, 0.824179490000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.242977820000000, 0.250000000000000, 0.175820510000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.257022180000000, 0.750000000000000, 0.675820510000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.742977820000000, 0.250000000000000, 0.324179490000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.106317324495526, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.240599738734187, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093758334764367 ] # c*unit_cell: lattice: - [ 9.405804789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.156280490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.665718439999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.079395600000000, 0.250000000000000, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.920604400000000, 0.750000000000000, 0.542577000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.420604400000000, 0.750000000000000, 0.957423000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.579395600000000, 0.250000000000000, 0.042577000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.946129670000000, 0.750000000000000, 0.114005410000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.053870330000000, 0.250000000000000, 0.885994590000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.446129670000000, 0.750000000000000, 0.385994590000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.553870330000000, 0.250000000000000, 0.614005410000000 ] mass: 63.546000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.843013370000000, 0.250000000000000, 0.039713100000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.156986630000000, 0.750000000000000, 0.960286900000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.656986630000000, 0.750000000000000, 0.539713100000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.343013370000000, 0.250000000000000, 0.460286900000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.525580480000000, 0.750000000000000, 0.168162710000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.474419520000000, 0.250000000000000, 0.831837290000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.025580480000000, 0.750000000000000, 0.331837290000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.974419520000000, 0.250000000000000, 0.668162710000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.757022180000000, 0.750000000000000, 0.824179490000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.242977820000000, 0.250000000000000, 0.175820510000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.257022180000000, 0.750000000000000, 0.675820510000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.742977820000000, 0.250000000000000, 0.324179490000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 18.811609579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.468841470000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.665718439999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.039697800000000, 0.083333333333333, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.539697800000000, 0.083333333333333, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.039697800000000, 0.416666666666667, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.539697800000000, 0.416666666666667, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.039697800000000, 0.750000000000000, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.539697800000000, 0.750000000000000, 0.457423000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.460302200000000, 0.250000000000000, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.960302200000000, 0.250000000000000, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.460302200000000, 0.583333333333333, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.960302200000000, 0.583333333333333, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.460302200000000, 0.916666666666667, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.960302200000000, 0.916666666666667, 0.542577000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.210302200000000, 0.250000000000000, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.710302200000000, 0.250000000000000, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.210302200000000, 0.583333333333333, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.710302200000000, 0.583333333333333, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.210302200000000, 0.916666666666667, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.710302200000000, 0.916666666666667, 0.957423000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.289697800000000, 0.083333333333333, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.789697800000000, 0.083333333333333, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.289697800000000, 0.416666666666667, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.789697800000000, 0.416666666666667, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.289697800000000, 0.750000000000000, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.789697800000000, 0.750000000000000, 0.042577000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.473064835000000, 0.250000000000000, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.973064835000000, 0.250000000000000, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.473064835000000, 0.583333333333333, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.973064835000000, 0.583333333333333, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.473064835000000, 0.916666666666667, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.973064835000000, 0.916666666666667, 0.114005410000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.026935165000000, 0.083333333333333, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.526935165000000, 0.083333333333333, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.026935165000000, 0.416666666666667, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.526935165000000, 0.416666666666667, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.026935165000000, 0.750000000000000, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.526935165000000, 0.750000000000000, 0.885994590000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.223064835000000, 0.250000000000000, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.723064835000000, 0.250000000000000, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.223064835000000, 0.583333333333333, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.723064835000000, 0.583333333333333, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.223064835000000, 0.916666666666667, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.723064835000000, 0.916666666666667, 0.385994590000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.276935165000000, 0.083333333333333, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.776935165000000, 0.083333333333333, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.276935165000000, 0.416666666666667, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.776935165000000, 0.416666666666667, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.276935165000000, 0.750000000000000, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.776935165000000, 0.750000000000000, 0.614005410000000 ] mass: 63.546000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.421506685000000, 0.083333333333333, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.921506685000000, 0.083333333333333, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.421506685000000, 0.416666666666667, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.921506685000000, 0.416666666666667, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.421506685000000, 0.750000000000000, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.921506685000000, 0.750000000000000, 0.039713100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.078493315000000, 0.250000000000000, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.578493315000000, 0.250000000000000, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.078493315000000, 0.583333333333333, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.578493315000000, 0.583333333333333, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.078493315000000, 0.916666666666667, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.578493315000000, 0.916666666666667, 0.960286900000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.328493315000000, 0.250000000000000, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.828493315000000, 0.250000000000000, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.328493315000000, 0.583333333333333, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.828493315000000, 0.583333333333333, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.328493315000000, 0.916666666666667, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.828493315000000, 0.916666666666667, 0.539713100000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.171506685000000, 0.083333333333333, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.671506685000000, 0.083333333333333, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.171506685000000, 0.416666666666667, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.671506685000000, 0.416666666666667, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.171506685000000, 0.750000000000000, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.671506685000000, 0.750000000000000, 0.460286900000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.262790240000000, 0.250000000000000, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.762790240000000, 0.250000000000000, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.262790240000000, 0.583333333333333, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.762790240000000, 0.583333333333333, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.262790240000000, 0.916666666666667, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.762790240000000, 0.916666666666667, 0.168162710000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.237209760000000, 0.083333333333333, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.737209760000000, 0.083333333333333, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.237209760000000, 0.416666666666667, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.737209760000000, 0.416666666666667, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.237209760000000, 0.750000000000000, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.737209760000000, 0.750000000000000, 0.831837290000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.012790240000000, 0.250000000000000, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.512790240000000, 0.250000000000000, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.012790240000000, 0.583333333333333, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.512790240000000, 0.583333333333333, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.012790240000000, 0.916666666666667, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.512790240000000, 0.916666666666667, 0.331837290000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.487209760000000, 0.083333333333333, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.987209760000000, 0.083333333333333, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.487209760000000, 0.416666666666667, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.987209760000000, 0.416666666666667, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.487209760000000, 0.750000000000000, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.987209760000000, 0.750000000000000, 0.668162710000000 ] mass: 78.960000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.378511090000000, 0.250000000000000, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.878511090000000, 0.250000000000000, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.378511090000000, 0.583333333333333, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.878511090000000, 0.583333333333333, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.378511090000000, 0.916666666666667, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.878511090000000, 0.916666666666667, 0.824179490000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.121488910000000, 0.083333333333333, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.621488910000000, 0.083333333333333, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.121488910000000, 0.416666666666667, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.621488910000000, 0.416666666666667, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.121488910000000, 0.750000000000000, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.621488910000000, 0.750000000000000, 0.175820510000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.128511090000000, 0.250000000000000, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.628511090000000, 0.250000000000000, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.128511090000000, 0.583333333333333, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.628511090000000, 0.583333333333333, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.128511090000000, 0.916666666666667, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.628511090000000, 0.916666666666667, 0.675820510000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.371488910000000, 0.083333333333333, 0.324179490000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.871488910000000, 0.083333333333333, 0.324179490000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.371488910000000, 0.416666666666667, 0.324179490000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.871488910000000, 0.416666666666667, 0.324179490000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.371488910000000, 0.750000000000000, 0.324179490000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.871488910000000, 0.750000000000000, 0.324179490000000 ] mass: 137.327000 reduced_to: 115born_effective_charge:- # 1 (Cu) - [ 0.979105520000000, 0.000000000000000, -0.160123110000000 ] - [ 0.000000000000000, 1.917071860000000, 0.000000000000000 ] - [ -0.203196520000000, 0.000000000000000, 0.978274970000000 ]- # 2 (Cu) - [ 0.979105520000000, 0.000000000000000, -0.160123110000000 ] - [ 0.000000000000000, 1.917071860000000, 0.000000000000000 ] - [ -0.203196520000000, 0.000000000000000, 0.978274970000000 ]- # 3 (Cu) - [ 0.979105520000000, 0.000000000000000, 0.160123110000000 ] - [ 0.000000000000000, 1.917071860000000, 0.000000000000000 ] - [ 0.203196520000000, 0.000000000000000, 0.978274970000000 ]- # 4 (Cu) - [ 0.979105520000000, 0.000000000000000, 0.160123110000000 ] - [ 0.000000000000000, 1.917071860000000, 0.000000000000000 ] - [ 0.203196520000000, 0.000000000000000, 0.978274970000000 ]- # 5 (Cu) - [ 0.643964360000000, 0.000000000000000, 0.045812650000000 ] - [ 0.000000000000000, 1.148615390000000, 0.000000000000000 ] - [ -0.069959520000000, 0.000000000000000, 1.394007570000000 ]- # 6 (Cu) - [ 0.643964360000000, 0.000000000000000, 0.045812650000000 ] - [ 0.000000000000000, 1.148615390000000, 0.000000000000000 ] - [ -0.069959520000000, 0.000000000000000, 1.394007570000000 ]- # 7 (Cu) - [ 0.643964360000000, 0.000000000000000, -0.045812650000000 ] - [ 0.000000000000000, 1.148615390000000, 0.000000000000000 ] - [ 0.069959520000000, 0.000000000000000, 1.394007570000000 ]- # 8 (Cu) - [ 0.643964360000000, 0.000000000000000, -0.045812650000000 ] - [ 0.000000000000000, 1.148615390000000, 0.000000000000000 ] - [ 0.069959520000000, 0.000000000000000, 1.394007570000000 ]- # 9 (Se) - [ -2.432436750000000, 0.000000000000000, -0.002597370000000 ] - [ 0.000000000000000, -2.177152080000000, 0.000000000000000 ] - [ 0.193465090000000, 0.000000000000000, -2.881412010000000 ]- # 10 (Se) - [ -2.432436750000000, 0.000000000000000, -0.002597370000000 ] - [ 0.000000000000000, -2.177152080000000, 0.000000000000000 ] - [ 0.193465090000000, 0.000000000000000, -2.881412010000000 ]- # 11 (Se) - [ -2.432436750000000, 0.000000000000000, 0.002597370000000 ] - [ 0.000000000000000, -2.177152080000000, 0.000000000000000 ] - [ -0.193465090000000, 0.000000000000000, -2.881412010000000 ]- # 12 (Se) - [ -2.432436750000000, 0.000000000000000, 0.002597370000000 ] - [ 0.000000000000000, -2.177152080000000, 0.000000000000000 ] - [ -0.193465090000000, 0.000000000000000, -2.881412010000000 ]- # 13 (Se) - [ -2.144030590000000, 0.000000000000000, -0.156029920000000 ] - [ 0.000000000000000, -3.633803430000000, 0.000000000000000 ] - [ -0.408599750000000, 0.000000000000000, -2.930730790000000 ]- # 14 (Se) - [ -2.144030590000000, 0.000000000000000, -0.156029920000000 ] - [ 0.000000000000000, -3.633803430000000, 0.000000000000000 ] - [ -0.408599750000000, 0.000000000000000, -2.930730790000000 ]- # 15 (Se) - [ -2.144030590000000, 0.000000000000000, 0.156029920000000 ] - [ 0.000000000000000, -3.633803430000000, 0.000000000000000 ] - [ 0.408599750000000, 0.000000000000000, -2.930730790000000 ]- # 16 (Se) - [ -2.144030590000000, 0.000000000000000, 0.156029920000000 ] - [ 0.000000000000000, -3.633803430000000, 0.000000000000000 ] - [ 0.408599750000000, 0.000000000000000, -2.930730790000000 ]- # 17 (Ba) - [ 2.953397460000000, 0.000000000000000, 0.405848960000000 ] - [ 0.000000000000000, 2.745268260000000, 0.000000000000000 ] - [ -0.365269950000000, 0.000000000000000, 3.439860260000000 ]- # 18 (Ba) - [ 2.953397460000000, 0.000000000000000, 0.405848960000000 ] - 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