# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9cad417b-b6c3-4325-a7bd-01d73e346010/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 Al2BiS4 / P4/nnc (126) / materials id 557737](https://mdr.nims.go.jp/datasets/f3f8d09f-bd0b-473f-92ff-e7c59d102805) ## 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: "P4/nnc" number: 126 Hall_symbol: "P 4 2 -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.461182670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.461182670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.879946370000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Bi # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.631965070000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868034930000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.368034930000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131965070000000 ] mass: 208.980400 - symbol: S # 13 coordinates: [ 0.834785320000000, 0.339918700000000, 0.875111390000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.665214680000000, 0.839918700000000, 0.375111390000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.339918700000000, 0.834785320000000, 0.124888610000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.839918700000000, 0.665214680000000, 0.624888610000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.334785320000000, 0.160081300000000, 0.375111390000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.165214680000000, 0.660081300000000, 0.875111390000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.839918700000000, 0.334785320000000, 0.375111390000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.660081300000000, 0.165214680000000, 0.124888610000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.665214680000000, 0.160081300000000, 0.624888610000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.160081300000000, 0.334785320000000, 0.624888610000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.660081300000000, 0.834785320000000, 0.875111390000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.339918700000000, 0.165214680000000, 0.875111390000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.160081300000000, 0.665214680000000, 0.375111390000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.165214680000000, 0.339918700000000, 0.124888610000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.834785320000000, 0.660081300000000, 0.124888610000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.334785320000000, 0.839918700000000, 0.624888610000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.134027009420478, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134027009420478, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084175464169204 ] # c*unit_cell: lattice: - [ 7.461182670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.461182670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.879946370000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.631965070000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868034930000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.368034930000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131965070000000 ] mass: 208.980400 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.834785320000000, 0.339918700000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.665214680000000, 0.839918700000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.339918700000000, 0.834785320000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.839918700000000, 0.665214680000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.334785320000000, 0.160081300000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.165214680000000, 0.660081300000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.839918700000000, 0.334785320000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.660081300000000, 0.165214680000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.665214680000000, 0.160081300000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.160081300000000, 0.334785320000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.660081300000000, 0.834785320000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.339918700000000, 0.165214680000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.160081300000000, 0.665214680000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.165214680000000, 0.339918700000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.834785320000000, 0.660081300000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.334785320000000, 0.839918700000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 14.922365340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.922365340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.879946370000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.631965070000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.631965070000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.631965070000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.631965070000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868034930000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.868034930000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.868034930000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.868034930000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.368034930000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.368034930000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.368034930000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.368034930000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131965070000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.131965070000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.131965070000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.131965070000000 ] mass: 208.980400 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.417392660000000, 0.169959350000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.917392660000000, 0.169959350000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.417392660000000, 0.669959350000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.917392660000000, 0.669959350000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.332607340000000, 0.419959350000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.832607340000000, 0.419959350000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.332607340000000, 0.919959350000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.832607340000000, 0.919959350000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.169959350000000, 0.417392660000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.669959350000000, 0.417392660000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.169959350000000, 0.917392660000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.669959350000000, 0.917392660000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.419959350000000, 0.332607340000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.919959350000000, 0.332607340000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.419959350000000, 0.832607340000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.919959350000000, 0.832607340000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.167392660000000, 0.080040650000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.667392660000000, 0.080040650000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.167392660000000, 0.580040650000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.667392660000000, 0.580040650000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.082607340000000, 0.330040650000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.582607340000000, 0.330040650000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.082607340000000, 0.830040650000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.582607340000000, 0.830040650000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.419959350000000, 0.167392660000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.919959350000000, 0.167392660000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.419959350000000, 0.667392660000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.919959350000000, 0.667392660000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.330040650000000, 0.082607340000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.830040650000000, 0.082607340000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.330040650000000, 0.582607340000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.830040650000000, 0.582607340000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.332607340000000, 0.080040650000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.832607340000000, 0.080040650000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.332607340000000, 0.580040650000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.832607340000000, 0.580040650000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.080040650000000, 0.167392660000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.580040650000000, 0.167392660000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.080040650000000, 0.667392660000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.580040650000000, 0.667392660000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.330040650000000, 0.417392660000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.830040650000000, 0.417392660000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.330040650000000, 0.917392660000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.830040650000000, 0.917392660000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.169959350000000, 0.082607340000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.669959350000000, 0.082607340000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.169959350000000, 0.582607340000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.669959350000000, 0.582607340000000, 0.875111390000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.080040650000000, 0.332607340000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.580040650000000, 0.332607340000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.080040650000000, 0.832607340000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.580040650000000, 0.832607340000000, 0.375111390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.082607340000000, 0.169959350000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.582607340000000, 0.169959350000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.082607340000000, 0.669959350000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.582607340000000, 0.669959350000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.417392660000000, 0.330040650000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.917392660000000, 0.330040650000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.417392660000000, 0.830040650000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.917392660000000, 0.830040650000000, 0.124888610000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.167392660000000, 0.419959350000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.667392660000000, 0.419959350000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.167392660000000, 0.919959350000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.667392660000000, 0.919959350000000, 0.624888610000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.214490690000000, -1.066335000000000, 0.000000000000000 ] - [ 1.066335000000000, 2.214490690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339636590000000 ]- # 2 (Al) - [ 1.131713120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.230458140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.054414740000000 ]- # 3 (Al) - [ 2.214490690000000, 1.066335000000000, 0.000000000000000 ] - [ -1.066335000000000, 2.214490690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339636590000000 ]- # 4 (Al) - [ 1.131713120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.230458140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.054414740000000 ]- # 5 (Al) - [ 2.214490690000000, 1.066335000000000, 0.000000000000000 ] - [ -1.066335000000000, 2.214490690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339636590000000 ]- # 6 (Al) - [ 2.214490690000000, -1.066335000000000, 0.000000000000000 ] - [ 1.066335000000000, 2.214490690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339636590000000 ]- # 7 (Al) - [ 3.230458140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.131713120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.054414740000000 ]- # 8 (Al) - [ 3.230458140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.131713120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.054414740000000 ]- # 9 (Bi) - [ 4.455596260000000, 0.768627250000000, 0.000000000000000 ] - [ -0.768627250000000, 4.455596260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988552300000000 ]- # 10 (Bi) - [ 4.455596260000000, 0.768627250000000, 0.000000000000000 ] - [ -0.768627250000000, 4.455596260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988552300000000 ]- # 11 (Bi) - [ 4.455596260000000, -0.768627250000000, 0.000000000000000 ] - [ 0.768627250000000, 4.455596260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988552300000000 ]- # 12 (Bi) - [ 4.455596260000000, -0.768627250000000, 0.000000000000000 ] - [ 0.768627250000000, 4.455596260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.988552300000000 ]- # 13 (S) - [ -1.107419970000000, 0.078348690000000, -0.059936740000000 ] - [ -0.411972450000000, -3.318166330000000, 0.006321540000000 ] - [ -0.071869580000000, 0.181270080000000, -1.845650910000000 ]- # 14 (S) - [ -1.107419970000000, -0.078348690000000, 0.059936740000000 ] - [ 0.411972450000000, -3.318166330000000, 0.006321540000000 ] - [ 0.071869580000000, 0.181270080000000, -1.845650910000000 ]- # 15 (S) - [ -3.318166330000000, -0.411972450000000, -0.006321540000000 ] - [ 0.078348690000000, -1.107419970000000, 0.059936740000000 ] - [ -0.181270080000000, 0.071869580000000, -1.845650910000000 ]- # 16 (S) - [ -3.318166330000000, 0.411972450000000, -0.006321540000000 ] - [ -0.078348690000000, -1.107419970000000, -0.059936740000000 ] - [ -0.181270080000000, -0.071869580000000, -1.845650910000000 ]- # 17 (S) - [ -1.107419970000000, -0.078348690000000, -0.059936740000000 ] - [ 0.411972450000000, -3.318166330000000, -0.006321540000000 ] - [ -0.071869580000000, -0.181270080000000, -1.845650910000000 ]- # 18 (S) - [ -1.107419970000000, 0.078348690000000, 0.059936740000000 ] - [ -0.411972450000000, -3.318166330000000, -0.006321540000000 ] - [ 0.071869580000000, -0.181270080000000, -1.845650910000000 ]- # 19 (S) - [ -3.318166330000000, -0.411972450000000, 0.006321540000000 ] - [ 0.078348690000000, -1.107419970000000, -0.059936740000000 ] - [ 0.181270080000000, -0.071869580000000, -1.845650910000000 ]- # 20 (S) - [ -3.318166330000000, -0.411972450000000, 0.006321540000000 ] - [ 0.078348690000000, -1.107419970000000, -0.059936740000000 ] - [ 0.181270080000000, -0.071869580000000, -1.845650910000000 ]- # 21 (S) - [ -1.107419970000000, 0.078348690000000, -0.059936740000000 ] - [ -0.411972450000000, -3.318166330000000, 0.006321540000000 ] - [ -0.071869580000000, 0.181270080000000, -1.845650910000000 ]- # 22 (S) - [ -3.318166330000000, 0.411972450000000, 0.006321540000000 ] - [ -0.078348690000000, -1.107419970000000, 0.059936740000000 ] - [ 0.181270080000000, 0.071869580000000, -1.845650910000000 ]- # 23 (S) - [ -3.318166330000000, 0.411972450000000, -0.006321540000000 ] - [ -0.078348690000000, -1.107419970000000, -0.059936740000000 ] - [ -0.181270080000000, -0.071869580000000, -1.845650910000000 ]- # 24 (S) - [ -3.318166330000000, 0.411972450000000, 0.006321540000000 ] - [ -0.078348690000000, -1.107419970000000, 0.059936740000000 ] - [ 0.181270080000000, 0.071869580000000, -1.845650910000000 ]- # 25 (S) - [ -3.318166330000000, -0.411972450000000, -0.006321540000000 ] - [ 0.078348690000000, -1.107419970000000, 0.059936740000000 ] - [ -0.181270080000000, 0.071869580000000, -1.845650910000000 ]- # 26 (S) - 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