# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b633fc01-871a-4f67-881e-507c32fd78c7/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 Na3SbS4 / I-43m (217) / materials id 10167](https://mdr.nims.go.jp/datasets/7925b7e0-a9ed-41f2-afd0-a63fa781dd7e) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.553924400000000, 3.553924400000000, 3.553924400000000 ] # a - [ 3.553924400000000, -3.553924400000000, 3.553924400000000 ] # b - [ 3.553924400000000, 3.553924400000000, -3.553924400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: S # 4 coordinates: [ 0.382850700000000, 0.382850700000000, 0.382850700000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.617149300000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.617149300000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.617149300000000 ] mass: 32.065000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.140689543086510, 0.140689543086510 ] # a* - [ 0.140689543086510, 0.000000000000000, 0.140689543086510 ] # b* - [ 0.140689543086510, 0.140689543086510, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.107848800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.107848800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.107848800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: S # 7 coordinates: [ 0.191425350000000, 0.191425350000000, 0.191425350000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.308574650000000, 0.691425350000000, 0.308574650000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.691425350000000, 0.308574650000000, 0.308574650000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.808574650000000, 0.808574650000000, 0.191425350000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.691425350000000, 0.691425350000000, 0.691425350000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.808574650000000, 0.191425350000000, 0.808574650000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.191425350000000, 0.808574650000000, 0.808574650000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.308574650000000, 0.308574650000000, 0.691425350000000 ] mass: 32.065000 reduced_to: 10 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 15supercell: lattice: - [ 14.215697600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.215697600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.215697600000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: S # 49 coordinates: [ 0.095712675000000, 0.095712675000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.595712675000000, 0.095712675000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.095712675000000, 0.595712675000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.595712675000000, 0.595712675000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.095712675000000, 0.095712675000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.595712675000000, 0.095712675000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.095712675000000, 0.595712675000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.595712675000000, 0.595712675000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.154287325000000, 0.345712675000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.654287325000000, 0.345712675000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.154287325000000, 0.845712675000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.654287325000000, 0.845712675000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.154287325000000, 0.345712675000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.654287325000000, 0.345712675000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.154287325000000, 0.845712675000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.654287325000000, 0.845712675000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.345712675000000, 0.154287325000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.845712675000000, 0.154287325000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.345712675000000, 0.654287325000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.845712675000000, 0.654287325000000, 0.154287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.345712675000000, 0.154287325000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.845712675000000, 0.154287325000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.345712675000000, 0.654287325000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.845712675000000, 0.654287325000000, 0.654287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.404287325000000, 0.404287325000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.904287325000000, 0.404287325000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.404287325000000, 0.904287325000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.904287325000000, 0.904287325000000, 0.095712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.404287325000000, 0.404287325000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.904287325000000, 0.404287325000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.404287325000000, 0.904287325000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.904287325000000, 0.904287325000000, 0.595712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.345712675000000, 0.345712675000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.845712675000000, 0.345712675000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.345712675000000, 0.845712675000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.845712675000000, 0.845712675000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.345712675000000, 0.345712675000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.845712675000000, 0.345712675000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.345712675000000, 0.845712675000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.845712675000000, 0.845712675000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.404287325000000, 0.095712675000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.904287325000000, 0.095712675000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.404287325000000, 0.595712675000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.904287325000000, 0.595712675000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.404287325000000, 0.095712675000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.904287325000000, 0.095712675000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.404287325000000, 0.595712675000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.904287325000000, 0.595712675000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 97 coordinates: [ 0.095712675000000, 0.404287325000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.595712675000000, 0.404287325000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.095712675000000, 0.904287325000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.595712675000000, 0.904287325000000, 0.404287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.095712675000000, 0.404287325000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 102 coordinates: [ 0.595712675000000, 0.404287325000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 103 coordinates: [ 0.095712675000000, 0.904287325000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 104 coordinates: [ 0.595712675000000, 0.904287325000000, 0.904287325000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 105 coordinates: [ 0.154287325000000, 0.154287325000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.654287325000000, 0.154287325000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.154287325000000, 0.654287325000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.654287325000000, 0.654287325000000, 0.345712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.154287325000000, 0.154287325000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.654287325000000, 0.154287325000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.154287325000000, 0.654287325000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.654287325000000, 0.654287325000000, 0.845712675000000 ] mass: 32.065000 reduced_to: 73 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113born_effective_charge:- # 1 (Na) - [ 1.140852030000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.444094770000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.140852030000000 ]- # 2 (Na) - [ 1.140852030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.140852030000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.444094770000000 ]- # 3 (Na) - [ 1.444094770000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.140852030000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.140852030000000 ]- # 4 (S) - [ -1.711696640000000, -0.195169410000000, -0.195169410000000 ] - [ -0.195169410000000, -1.711696640000000, -0.195169410000000 ] - [ -0.195169410000000, -0.195169410000000, -1.711696640000000 ]- # 5 (S) - [ -1.711696640000000, 0.195169410000000, -0.195169410000000 ] - [ 0.195169410000000, -1.711696640000000, 0.195169410000000 ] - [ -0.195169410000000, 0.195169410000000, -1.711696640000000 ]- # 6 (S) - [ -1.711696640000000, 0.195169410000000, 0.195169410000000 ] - [ 0.195169410000000, -1.711696640000000, -0.195169410000000 ] - [ 0.195169410000000, -0.195169410000000, -1.711696640000000 ]- # 7 (S) - 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