# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddacf419-7a6a-4e72-bc24-6ec39f1d7130/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 Cs2SnAs2 / Ibam (72) / materials id 8934](https://mdr.nims.go.jp/datasets/045cd9fd-d4fa-44a5-b836-9697307d65d4) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.824189520000000, 7.356007185000000, 3.459792170000000 ] # a - [ 3.824189520000000, -7.356007185000000, 3.459792170000000 ] # b - [ 3.824189520000000, 7.356007185000000, -3.459792170000000 ] # c points: - symbol: As # 1 coordinates: [ 0.399526260000000, 0.824815810000000, 0.224342070000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.600473740000000, 0.175184190000000, 0.775657930000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.100473740000000, 0.324815810000000, 0.425289550000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.899526260000000, 0.675184190000000, 0.574710450000000 ] mass: 74.921600 - symbol: Sn # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Cs # 7 coordinates: [ 0.145738850000000, 0.836698560000000, 0.982437410000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.854261150000000, 0.163301440000000, 0.017562590000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.354261150000000, 0.336698560000000, 0.690959710000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.645738850000000, 0.663301440000000, 0.309040290000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.067971657371349, 0.144517351167946 ] # a* - [ 0.130746658183405, 0.000000000000000, 0.144517351167946 ] # b* - [ 0.130746658183405, 0.067971657371349, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.648379040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.712014370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.919584340000000 ] # c points: - symbol: As # 1 coordinates: [ 0.824815810000000, 0.399526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.675184190000000, 0.100473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.324815810000000, 0.100473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.175184190000000, 0.399526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.324815810000000, 0.899526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.175184190000000, 0.600473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.824815810000000, 0.600473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 8 coordinates: [ 0.675184190000000, 0.899526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.836698560000000, 0.145738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.663301440000000, 0.354261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.336698560000000, 0.354261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.163301440000000, 0.145738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.336698560000000, 0.645738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.163301440000000, 0.854261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 19 coordinates: [ 0.836698560000000, 0.854261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 20 coordinates: [ 0.663301440000000, 0.645738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 16supercell: lattice: - [ 15.296758080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.712014370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.758753020000000 ] # c points: - symbol: As # 1 coordinates: [ 0.412407905000000, 0.399526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.912407905000000, 0.399526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.412407905000000, 0.399526260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.912407905000000, 0.399526260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.412407905000000, 0.399526260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.912407905000000, 0.399526260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 1 - symbol: As # 7 coordinates: [ 0.337592095000000, 0.100473740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.837592095000000, 0.100473740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 7 - symbol: As # 9 coordinates: [ 0.337592095000000, 0.100473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 10 coordinates: [ 0.837592095000000, 0.100473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 11 coordinates: [ 0.337592095000000, 0.100473740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 7 - symbol: As # 12 coordinates: [ 0.837592095000000, 0.100473740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 7 - symbol: As # 13 coordinates: [ 0.162407905000000, 0.100473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.662407905000000, 0.100473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.162407905000000, 0.100473740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.662407905000000, 0.100473740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.162407905000000, 0.100473740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 13 - symbol: As # 18 coordinates: [ 0.662407905000000, 0.100473740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 13 - symbol: As # 19 coordinates: [ 0.087592095000000, 0.399526260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.587592095000000, 0.399526260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.087592095000000, 0.399526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 22 coordinates: [ 0.587592095000000, 0.399526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 23 coordinates: [ 0.087592095000000, 0.399526260000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 19 - symbol: As # 24 coordinates: [ 0.587592095000000, 0.399526260000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 19 - symbol: As # 25 coordinates: [ 0.162407905000000, 0.899526260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 1 - symbol: As # 26 coordinates: [ 0.662407905000000, 0.899526260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 1 - symbol: As # 27 coordinates: [ 0.162407905000000, 0.899526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 28 coordinates: [ 0.662407905000000, 0.899526260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 29 coordinates: [ 0.162407905000000, 0.899526260000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 1 - symbol: As # 30 coordinates: [ 0.662407905000000, 0.899526260000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 1 - symbol: As # 31 coordinates: [ 0.087592095000000, 0.600473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 32 coordinates: [ 0.587592095000000, 0.600473740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 33 coordinates: [ 0.087592095000000, 0.600473740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 7 - symbol: As # 34 coordinates: [ 0.587592095000000, 0.600473740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 7 - symbol: As # 35 coordinates: [ 0.087592095000000, 0.600473740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 7 - symbol: As # 36 coordinates: [ 0.587592095000000, 0.600473740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 7 - symbol: As # 37 coordinates: [ 0.412407905000000, 0.600473740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 13 - symbol: As # 38 coordinates: [ 0.912407905000000, 0.600473740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 13 - symbol: As # 39 coordinates: [ 0.412407905000000, 0.600473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 40 coordinates: [ 0.912407905000000, 0.600473740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 41 coordinates: [ 0.412407905000000, 0.600473740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 13 - symbol: As # 42 coordinates: [ 0.912407905000000, 0.600473740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 13 - symbol: As # 43 coordinates: [ 0.337592095000000, 0.899526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 44 coordinates: [ 0.837592095000000, 0.899526260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 45 coordinates: [ 0.337592095000000, 0.899526260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 19 - symbol: As # 46 coordinates: [ 0.837592095000000, 0.899526260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 19 - symbol: As # 47 coordinates: [ 0.337592095000000, 0.899526260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 19 - symbol: As # 48 coordinates: [ 0.837592095000000, 0.899526260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 19 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.418349280000000, 0.145738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.918349280000000, 0.145738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.418349280000000, 0.145738850000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.918349280000000, 0.145738850000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.418349280000000, 0.145738850000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.918349280000000, 0.145738850000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.331650720000000, 0.354261150000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.831650720000000, 0.354261150000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 81 coordinates: [ 0.331650720000000, 0.354261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 82 coordinates: [ 0.831650720000000, 0.354261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 83 coordinates: [ 0.331650720000000, 0.354261150000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 84 coordinates: [ 0.831650720000000, 0.354261150000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 85 coordinates: [ 0.168349280000000, 0.354261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.668349280000000, 0.354261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.168349280000000, 0.354261150000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.668349280000000, 0.354261150000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.168349280000000, 0.354261150000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.668349280000000, 0.354261150000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.081650720000000, 0.145738850000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.581650720000000, 0.145738850000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.081650720000000, 0.145738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.581650720000000, 0.145738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.081650720000000, 0.145738850000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.581650720000000, 0.145738850000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.168349280000000, 0.645738850000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 98 coordinates: [ 0.668349280000000, 0.645738850000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 99 coordinates: [ 0.168349280000000, 0.645738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 100 coordinates: [ 0.668349280000000, 0.645738850000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 101 coordinates: [ 0.168349280000000, 0.645738850000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 102 coordinates: [ 0.668349280000000, 0.645738850000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 103 coordinates: [ 0.081650720000000, 0.854261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 104 coordinates: [ 0.581650720000000, 0.854261150000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 105 coordinates: [ 0.081650720000000, 0.854261150000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 106 coordinates: [ 0.581650720000000, 0.854261150000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 107 coordinates: [ 0.081650720000000, 0.854261150000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 108 coordinates: [ 0.581650720000000, 0.854261150000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 109 coordinates: [ 0.418349280000000, 0.854261150000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 110 coordinates: [ 0.918349280000000, 0.854261150000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 111 coordinates: [ 0.418349280000000, 0.854261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 112 coordinates: [ 0.918349280000000, 0.854261150000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 113 coordinates: [ 0.418349280000000, 0.854261150000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 114 coordinates: [ 0.918349280000000, 0.854261150000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 115 coordinates: [ 0.331650720000000, 0.645738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 116 coordinates: [ 0.831650720000000, 0.645738850000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 117 coordinates: [ 0.331650720000000, 0.645738850000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 118 coordinates: [ 0.831650720000000, 0.645738850000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 119 coordinates: [ 0.331650720000000, 0.645738850000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 120 coordinates: [ 0.831650720000000, 0.645738850000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (As) - [ -1.780144920000000, -0.490558200000000, -0.000000000000000 ] - [ -0.434711310000000, -1.733495510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.546745380000000 ]- # 2 (As) - [ -1.780144920000000, -0.490558200000000, -0.000000000000000 ] - [ -0.434711310000000, -1.733495510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.546745380000001 ]- # 3 (As) - 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