# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/010a5c4a-a3a8-4d37-8030-5b942e2c9a8c/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 CaPbO3 / Pnma (62) / materials id 20079](https://mdr.nims.go.jp/datasets/ed977936-b0ef-4668-829b-0f23257b2c51) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.905154330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.166216360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.657278240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.305367860000000, 0.431191300000000, 0.689586660000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.194632140000000, 0.568808700000000, 0.189586660000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.805367860000000, 0.068808700000000, 0.810413340000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.694632140000000, 0.931191300000000, 0.310413340000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.694632140000000, 0.568808700000000, 0.310413340000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.805367860000000, 0.431191300000000, 0.810413340000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.194632140000000, 0.931191300000000, 0.189586660000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.305367860000000, 0.068808700000000, 0.689586660000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.437191440000000, 0.250000000000000, 0.130647750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.062808560000000, 0.750000000000000, 0.630647750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.937191440000000, 0.250000000000000, 0.369352250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.562808560000000, 0.750000000000000, 0.869352250000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.061181180000000, 0.250000000000000, 0.981193980000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.438818820000000, 0.750000000000000, 0.481193980000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.561181180000000, 0.250000000000000, 0.518806020000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.938818820000000, 0.750000000000000, 0.018806020000000 ] mass: 40.078000 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.169343584285290, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122455731750904, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176763446586286 ] # c*unit_cell: lattice: - [ 5.905154330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.166216360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.657278240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.305367860000000, 0.431191300000000, 0.689586660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.194632140000000, 0.568808700000000, 0.189586660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.805367860000000, 0.068808700000000, 0.810413340000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.694632140000000, 0.931191300000000, 0.310413340000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.694632140000000, 0.568808700000000, 0.310413340000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.805367860000000, 0.431191300000000, 0.810413340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.194632140000000, 0.931191300000000, 0.189586660000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.305367860000000, 0.068808700000000, 0.689586660000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.437191440000000, 0.250000000000000, 0.130647750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.062808560000000, 0.750000000000000, 0.630647750000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.937191440000000, 0.250000000000000, 0.369352250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.562808560000000, 0.750000000000000, 0.869352250000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.061181180000000, 0.250000000000000, 0.981193980000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.438818820000000, 0.750000000000000, 0.481193980000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.561181180000000, 0.250000000000000, 0.518806020000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.938818820000000, 0.750000000000000, 0.018806020000000 ] mass: 40.078000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 11.810308660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.166216360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.314556480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.152683930000000, 0.431191300000000, 0.344793330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.652683930000000, 0.431191300000000, 0.344793330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.152683930000000, 0.431191300000000, 0.844793330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.652683930000000, 0.431191300000000, 0.844793330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.097316070000000, 0.568808700000000, 0.094793330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.597316070000000, 0.568808700000000, 0.094793330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.097316070000000, 0.568808700000000, 0.594793330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.597316070000000, 0.568808700000000, 0.594793330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.402683930000000, 0.068808700000000, 0.405206670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.902683930000000, 0.068808700000000, 0.405206670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.402683930000000, 0.068808700000000, 0.905206670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.902683930000000, 0.068808700000000, 0.905206670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.347316070000000, 0.931191300000000, 0.155206670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.847316070000000, 0.931191300000000, 0.155206670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.347316070000000, 0.931191300000000, 0.655206670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.847316070000000, 0.931191300000000, 0.655206670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.347316070000000, 0.568808700000000, 0.155206670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.847316070000000, 0.568808700000000, 0.155206670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.347316070000000, 0.568808700000000, 0.655206670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.847316070000000, 0.568808700000000, 0.655206670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.402683930000000, 0.431191300000000, 0.405206670000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.902683930000000, 0.431191300000000, 0.405206670000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.402683930000000, 0.431191300000000, 0.905206670000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.902683930000000, 0.431191300000000, 0.905206670000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.097316070000000, 0.931191300000000, 0.094793330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.597316070000000, 0.931191300000000, 0.094793330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.097316070000000, 0.931191300000000, 0.594793330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.597316070000000, 0.931191300000000, 0.594793330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.152683930000000, 0.068808700000000, 0.344793330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.652683930000000, 0.068808700000000, 0.344793330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.152683930000000, 0.068808700000000, 0.844793330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.652683930000000, 0.068808700000000, 0.844793330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.218595720000000, 0.250000000000000, 0.065323875000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.718595720000000, 0.250000000000000, 0.065323875000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.218595720000000, 0.250000000000000, 0.565323875000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.718595720000000, 0.250000000000000, 0.565323875000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.031404280000000, 0.750000000000000, 0.315323875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.531404280000000, 0.750000000000000, 0.315323875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.031404280000000, 0.750000000000000, 0.815323875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.531404280000000, 0.750000000000000, 0.815323875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.468595720000000, 0.250000000000000, 0.184676125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.968595720000000, 0.250000000000000, 0.184676125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.468595720000000, 0.250000000000000, 0.684676125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.968595720000000, 0.250000000000000, 0.684676125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.281404280000000, 0.750000000000000, 0.434676125000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.781404280000000, 0.750000000000000, 0.434676125000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.281404280000000, 0.750000000000000, 0.934676125000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.781404280000000, 0.750000000000000, 0.934676125000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.030590590000000, 0.250000000000000, 0.490596990000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.530590590000000, 0.250000000000000, 0.490596990000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.030590590000000, 0.250000000000000, 0.990596990000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.530590590000000, 0.250000000000000, 0.990596990000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.219409410000000, 0.750000000000000, 0.240596990000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.719409410000000, 0.750000000000000, 0.240596990000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.219409410000000, 0.750000000000000, 0.740596990000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.719409410000000, 0.750000000000000, 0.740596990000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.280590590000000, 0.250000000000000, 0.259403010000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.780590590000000, 0.250000000000000, 0.259403010000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.280590590000000, 0.250000000000000, 0.759403010000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.780590590000000, 0.250000000000000, 0.759403010000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.469409410000000, 0.750000000000000, 0.009403010000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.969409410000000, 0.750000000000000, 0.009403010000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.469409410000000, 0.750000000000000, 0.509403010000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.969409410000000, 0.750000000000000, 0.509403010000000 ] mass: 40.078000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.700389170000000, 0.230753080000000, -0.626808260000000 ] - [ 0.217165900000000, -1.831694720000000, -0.102764170000000 ] - [ -0.598911850000000, -0.034461600000000, -2.360757970000000 ]- # 2 (O) - [ -2.700389170000000, 0.230753080000000, 0.626808260000000 ] - [ 0.217165900000000, -1.831694720000000, 0.102764170000000 ] - [ 0.598911850000000, 0.034461600000000, -2.360757970000000 ]- # 3 (O) - [ -2.700389170000000, -0.230753080000000, 0.626808260000000 ] - [ -0.217165900000000, -1.831694720000000, -0.102764170000000 ] - [ 0.598911850000000, -0.034461600000000, -2.360757970000000 ]- # 4 (O) - [ -2.700389170000000, -0.230753080000000, -0.626808260000000 ] - [ -0.217165900000000, -1.831694720000000, 0.102764170000000 ] - [ -0.598911850000000, 0.034461600000000, -2.360757970000000 ]- # 5 (O) - [ -2.700389170000000, 0.230753080000000, -0.626808260000000 ] - [ 0.217165900000000, -1.831694720000000, -0.102764170000000 ] - [ -0.598911850000000, -0.034461600000000, -2.360757970000000 ]- # 6 (O) - [ -2.700389170000000, 0.230753080000000, 0.626808260000000 ] - [ 0.217165900000000, -1.831694720000000, 0.102764170000000 ] - [ 0.598911850000000, 0.034461600000000, -2.360757970000000 ]- # 7 (O) - [ -2.700389170000000, -0.230753080000000, 0.626808260000000 ] - [ -0.217165900000000, -1.831694720000000, -0.102764170000000 ] - [ 0.598911850000000, -0.034461600000000, -2.360757970000000 ]- # 8 (O) - [ -2.700389170000000, -0.230753080000000, -0.626808260000000 ] - [ -0.217165900000000, -1.831694720000000, 0.102764170000000 ] - [ -0.598911850000000, 0.034461600000000, -2.360757970000000 ]- # 9 (O) - [ -1.780223440000000, 0.000000000000000, -0.304111910000000 ] - [ 0.000000000000000, -2.958468540000000, 0.000000000000000 ] - [ -0.084355290000000, 0.000000000000000, -2.128686120000000 ]- # 10 (O) - [ -1.780223440000001, 0.000000000000000, 0.304111910000000 ] - [ 0.000000000000000, -2.958468540000000, 0.000000000000000 ] - [ 0.084355290000000, 0.000000000000000, -2.128686120000000 ]- # 11 (O) - [ -1.780223440000001, 0.000000000000000, 0.304111910000000 ] - [ 0.000000000000000, -2.958468540000000, 0.000000000000000 ] - [ 0.084355290000000, 0.000000000000000, -2.128686120000000 ]- # 12 (O) - [ -1.780223440000001, 0.000000000000000, -0.304111910000000 ] - [ 0.000000000000000, -2.958468540000000, 0.000000000000000 ] - [ -0.084355290000000, 0.000000000000000, -2.128686120000000 ]- # 13 (Ca) - [ 2.582954260000000, 0.000000000000000, 0.478249770000000 ] - [ 0.000000000000000, 2.328501490000000, 0.000000000000000 ] - [ 0.071406990000000, 0.000000000000000, 2.475925790000000 ]- # 14 (Ca) - [ 2.582954260000000, 0.000000000000000, -0.478249770000000 ] - [ 0.000000000000000, 2.328501490000000, 0.000000000000000 ] - [ -0.071406990000000, 0.000000000000000, 2.475925790000000 ]- # 15 (Ca) - [ 2.582954260000000, 0.000000000000000, -0.478249770000000 ] - [ 0.000000000000000, 2.328501490000000, 0.000000000000000 ] - [ -0.071406990000000, 0.000000000000000, 2.475925790000000 ]- # 16 (Ca) - [ 2.582954260000000, 0.000000000000000, 0.478249770000000 ] - [ 0.000000000000000, 2.328501490000000, 0.000000000000000 ] - [ 0.071406990000000, 0.000000000000000, 2.475925790000000 ]- # 17 (Pb) - [ 4.598047520000000, 0.141550350000000, -0.729473950000000 ] - [ -0.336475340000000, 4.293356490000000, -0.963074220000000 ] - [ 0.517087990000000, 1.018703170000000, 4.374276280000000 ]- # 18 (Pb) - [ 4.598047520000000, 0.141550350000000, 0.729473950000000 ] - [ -0.336475340000000, 4.293356490000000, 0.963074220000000 ] - [ -0.517087990000000, -1.018703170000000, 4.374276280000000 ]- # 19 (Pb) - [ 4.598047520000000, -0.141550350000000, 0.729473950000000 ] - [ 0.336475340000000, 4.293356490000000, -0.963074220000000 ] - [ -0.517087990000000, 1.018703170000000, 4.374276280000000 ]- # 20 (Pb) - [ 4.598047520000000, -0.141550350000000, -0.729473950000000 ] - [ 0.336475340000000, 4.293356490000000, 0.963074220000000 ] - [ 0.517087990000000, -1.018703170000000, 4.374276280000000 ]dielectric_constant: - [ 6.446902250000000, 0.000000000000000, 0.000000000000000 ] - 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