# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff1f8c31-70f8-4bcf-8734-e03ae124a666/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 CaPbI4 / P2/m (10) / materials id 754540](https://mdr.nims.go.jp/datasets/ea72092c-d8f1-4875-89fd-6cade8f03901) ## 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: "P2/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.993913250000000, 0.000000000000000, -0.003122510000000 ] # a - [ 0.000000000000000, 4.481137090000000, 0.000000000000000 ] # b - [ -0.039331870000000, 0.000000000000000, 7.827438840000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: I # 3 coordinates: [ 0.746488230000000, 0.000000000000000, 0.657592770000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.739744980000000, 0.500000000000000, 0.176806590000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.260255020000000, 0.500000000000000, 0.823193410000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.253511770000000, 0.000000000000000, 0.342407230000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.142981791118770, 0.000000000000000, 0.000718465047841 ] # a* - [ 0.000000000000000, 0.223157645016390, 0.000000000000000 ] # b* - [ 0.000057038078701, 0.000000000000000, 0.127755995780389 ] # c*unit_cell: lattice: - [ 6.993913250000000, 0.000000000000000, -0.003122510000000 ] # a - [ 0.000000000000000, 4.481137090000000, 0.000000000000000 ] # b - [ -0.039331870000000, 0.000000000000000, 7.827438840000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.746488230000000, 0.000000000000000, 0.657592770000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.739744980000000, 0.500000000000000, 0.176806590000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.260255020000000, 0.500000000000000, 0.823193410000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.253511770000000, 0.000000000000000, 0.342407230000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 20.981739750000003, 0.000000000000000, -0.009367530000000 ] # a - [ 0.000000000000000, 17.924548359999999, 0.000000000000000 ] # b - [ -0.078663740000000, 0.000000000000000, 15.654877680000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.125000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.125000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.125000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.375000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.375000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.375000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.625000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.625000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.666666666666667, 0.625000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.875000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.333333333333333, 0.875000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.666666666666667, 0.875000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.125000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.333333333333333, 0.125000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.666666666666667, 0.125000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.375000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.333333333333333, 0.375000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.666666666666667, 0.375000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.625000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.333333333333333, 0.625000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.666666666666667, 0.625000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.875000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.333333333333333, 0.875000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.666666666666667, 0.875000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.333333333333333, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.666666666666667, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 35 coordinates: [ 0.333333333333333, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 36 coordinates: [ 0.666666666666667, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 40 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 41 coordinates: [ 0.333333333333333, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 42 coordinates: [ 0.666666666666667, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 44 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 45 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 47 coordinates: [ 0.333333333333333, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 48 coordinates: [ 0.666666666666667, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: I # 49 coordinates: [ 0.248829410000000, 0.000000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.582162743333333, 0.000000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.915496076666667, 0.000000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.248829410000000, 0.250000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.582162743333333, 0.250000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.915496076666667, 0.250000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.248829410000000, 0.500000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.582162743333333, 0.500000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.915496076666667, 0.500000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.248829410000000, 0.750000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.582162743333333, 0.750000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.915496076666667, 0.750000000000000, 0.328796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.248829410000000, 0.000000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.582162743333333, 0.000000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.915496076666667, 0.000000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.248829410000000, 0.250000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.582162743333333, 0.250000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.915496076666667, 0.250000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.248829410000000, 0.500000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.582162743333333, 0.500000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.915496076666667, 0.500000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 70 coordinates: [ 0.248829410000000, 0.750000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 71 coordinates: [ 0.582162743333333, 0.750000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 72 coordinates: [ 0.915496076666667, 0.750000000000000, 0.828796385000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 73 coordinates: [ 0.246581660000000, 0.125000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.579914993333333, 0.125000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.913248326666667, 0.125000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.246581660000000, 0.375000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.579914993333333, 0.375000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.913248326666667, 0.375000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.246581660000000, 0.625000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.579914993333333, 0.625000000000000, 0.088403295000000 ] mass: 126.904470 reduced_to: 73 - 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symbol: I # 90 coordinates: [ 0.913248326666667, 0.375000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.246581660000000, 0.625000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 92 coordinates: [ 0.579914993333333, 0.625000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 93 coordinates: [ 0.913248326666667, 0.625000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 94 coordinates: [ 0.246581660000000, 0.875000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 95 coordinates: [ 0.579914993333333, 0.875000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 96 coordinates: [ 0.913248326666667, 0.875000000000000, 0.588403295000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 97 coordinates: [ 0.086751673333333, 0.125000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.420085006666667, 0.125000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.753418340000000, 0.125000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.086751673333333, 0.375000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.420085006666667, 0.375000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.753418340000000, 0.375000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.086751673333333, 0.625000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.420085006666667, 0.625000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.753418340000000, 0.625000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.086751673333333, 0.875000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.420085006666667, 0.875000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.753418340000000, 0.875000000000000, 0.411596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.086751673333333, 0.125000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.420085006666667, 0.125000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.753418340000000, 0.125000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.086751673333333, 0.375000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.420085006666667, 0.375000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.753418340000000, 0.375000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.086751673333333, 0.625000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.420085006666667, 0.625000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.753418340000000, 0.625000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.086751673333333, 0.875000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.420085006666667, 0.875000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.753418340000000, 0.875000000000000, 0.911596705000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.084503923333333, 0.000000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.417837256666667, 0.000000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.751170590000000, 0.000000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.084503923333333, 0.250000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.417837256666667, 0.250000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.751170590000000, 0.250000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.084503923333333, 0.500000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 128 coordinates: [ 0.417837256666667, 0.500000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 129 coordinates: [ 0.751170590000000, 0.500000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 130 coordinates: [ 0.084503923333333, 0.750000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 131 coordinates: [ 0.417837256666667, 0.750000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 132 coordinates: [ 0.751170590000000, 0.750000000000000, 0.171203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 133 coordinates: [ 0.084503923333333, 0.000000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 134 coordinates: [ 0.417837256666667, 0.000000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 135 coordinates: [ 0.751170590000000, 0.000000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 136 coordinates: [ 0.084503923333333, 0.250000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 137 coordinates: [ 0.417837256666667, 0.250000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 138 coordinates: [ 0.751170590000000, 0.250000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 139 coordinates: [ 0.084503923333333, 0.500000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 140 coordinates: [ 0.417837256666667, 0.500000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 141 coordinates: [ 0.751170590000000, 0.500000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 142 coordinates: [ 0.084503923333333, 0.750000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 143 coordinates: [ 0.417837256666667, 0.750000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 144 coordinates: [ 0.751170590000000, 0.750000000000000, 0.671203615000000 ] mass: 126.904470 reduced_to: 121born_effective_charge:- # 1 (Ca) - [ 1.229957430000000, 0.000000000000000, -0.170345680000000 ] - [ 0.000000000000000, 2.453235720000000, 0.000000000000000 ] - [ -0.171281400000000, 0.000000000000000, 2.759067600000000 ]- # 2 (Pb) - [ 1.944475430000000, 0.000000000000000, 0.171142910000000 ] - [ 0.000000000000000, 4.004736740000000, 0.000000000000000 ] - [ 0.089089160000000, 0.000000000000000, 3.511525600000000 ]- # 3 (I) - [ -0.807519440000000, 0.000000000000000, -0.243335320000000 ] - [ 0.000000000000000, -1.218747310000000, 0.000000000000000 ] - [ -0.138256470000000, 0.000000000000000, -1.765325520000000 ]- # 4 (I) - [ -0.779696990000000, 0.000000000000000, 0.242936700000000 ] - [ 0.000000000000000, -2.010238920000000, 0.000000000000000 ] - [ 0.179352600000000, 0.000000000000000, -1.369971080000000 ]- # 5 (I) - [ -0.779696990000000, 0.000000000000000, 0.242936700000000 ] - 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