# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04693676-a281-41fd-9d70-d6a3654b8358/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 Bi2PbS4 / Pnma (62) / materials id 641924](https://mdr.nims.go.jp/datasets/1572810d-d895-4af4-b3e9-0bf1e5ec3613) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.617715100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.053843580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.452363710000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.395750560000000, 0.250000000000000, 0.902800040000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.604249440000000, 0.750000000000000, 0.097199960000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.065506880000000, 0.750000000000000, 0.892029160000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.895750560000000, 0.250000000000000, 0.597199960000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.104249440000000, 0.750000000000000, 0.402800040000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.434493120000000, 0.250000000000000, 0.392029160000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.934493120000000, 0.250000000000000, 0.107970840000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.565506880000000, 0.750000000000000, 0.607970840000000 ] mass: 208.980400 - symbol: Pb # 9 coordinates: [ 0.250732520000000, 0.750000000000000, 0.153224190000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.249267480000000, 0.250000000000000, 0.653224190000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.749267480000000, 0.250000000000000, 0.846775810000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.750732520000000, 0.750000000000000, 0.346775810000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.834860180000000, 0.750000000000000, 0.986131030000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.236237580000000, 0.250000000000000, 0.299804470000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.445341490000000, 0.250000000000000, 0.091858700000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.334860180000000, 0.750000000000000, 0.513868970000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.554658510000000, 0.750000000000000, 0.908141300000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.763762420000000, 0.750000000000000, 0.700195530000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.945341490000000, 0.250000000000000, 0.408141300000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.165139820000000, 0.250000000000000, 0.013868970000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.983638770000000, 0.250000000000000, 0.785702580000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.483638770000000, 0.250000000000000, 0.714297420000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.016361230000000, 0.750000000000000, 0.214297420000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.665139820000000, 0.250000000000000, 0.486131030000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.516361230000000, 0.750000000000000, 0.285702580000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.263762420000000, 0.750000000000000, 0.799804470000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.736237580000000, 0.250000000000000, 0.200195530000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.054658510000000, 0.750000000000000, 0.591858700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.086075445248266, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.246679473508448, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069192833785941 ] # c*unit_cell: lattice: - [ 11.617715100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.053843580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.452363710000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.395750560000000, 0.250000000000000, 0.902800040000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.604249440000000, 0.750000000000000, 0.097199960000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.065506880000000, 0.750000000000000, 0.892029160000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.895750560000000, 0.250000000000000, 0.597199960000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.104249440000000, 0.750000000000000, 0.402800040000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.434493120000000, 0.250000000000000, 0.392029160000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.934493120000000, 0.250000000000000, 0.107970840000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.565506880000000, 0.750000000000000, 0.607970840000000 ] mass: 208.980400 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.250732520000000, 0.750000000000000, 0.153224190000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.249267480000000, 0.250000000000000, 0.653224190000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.749267480000000, 0.250000000000000, 0.846775810000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.750732520000000, 0.750000000000000, 0.346775810000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.834860180000000, 0.750000000000000, 0.986131030000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.236237580000000, 0.250000000000000, 0.299804470000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.445341490000000, 0.250000000000000, 0.091858700000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.334860180000000, 0.750000000000000, 0.513868970000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.554658510000000, 0.750000000000000, 0.908141300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.763762420000000, 0.750000000000000, 0.700195530000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.945341490000000, 0.250000000000000, 0.408141300000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.165139820000000, 0.250000000000000, 0.013868970000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.983638770000000, 0.250000000000000, 0.785702580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.483638770000000, 0.250000000000000, 0.714297420000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.016361230000000, 0.750000000000000, 0.214297420000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.665139820000000, 0.250000000000000, 0.486131030000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.516361230000000, 0.750000000000000, 0.285702580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.263762420000000, 0.750000000000000, 0.799804470000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.736237580000000, 0.250000000000000, 0.200195530000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.054658510000000, 0.750000000000000, 0.591858700000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 11.617715100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.161530740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.452363710000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.395750560000000, 0.083333333333333, 0.902800040000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.395750560000000, 0.416666666666667, 0.902800040000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.395750560000000, 0.750000000000000, 0.902800040000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.604249440000000, 0.250000000000000, 0.097199960000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.604249440000000, 0.583333333333333, 0.097199960000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 6 coordinates: [ 0.604249440000000, 0.916666666666667, 0.097199960000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 7 coordinates: [ 0.065506880000000, 0.250000000000000, 0.892029160000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.065506880000000, 0.583333333333333, 0.892029160000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.065506880000000, 0.916666666666667, 0.892029160000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.895750560000000, 0.083333333333333, 0.597199960000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.895750560000000, 0.416666666666667, 0.597199960000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 12 coordinates: [ 0.895750560000000, 0.750000000000000, 0.597199960000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.104249440000000, 0.250000000000000, 0.402800040000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.104249440000000, 0.583333333333333, 0.402800040000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.104249440000000, 0.916666666666667, 0.402800040000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.434493120000000, 0.083333333333333, 0.392029160000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.434493120000000, 0.416666666666667, 0.392029160000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 18 coordinates: [ 0.434493120000000, 0.750000000000000, 0.392029160000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 19 coordinates: [ 0.934493120000000, 0.083333333333333, 0.107970840000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.934493120000000, 0.416666666666667, 0.107970840000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.934493120000000, 0.750000000000000, 0.107970840000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.565506880000000, 0.250000000000000, 0.607970840000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 23 coordinates: [ 0.565506880000000, 0.583333333333333, 0.607970840000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 24 coordinates: [ 0.565506880000000, 0.916666666666667, 0.607970840000000 ] mass: 208.980400 reduced_to: 22 - symbol: Pb # 25 coordinates: [ 0.250732520000000, 0.250000000000000, 0.153224190000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250732520000000, 0.583333333333333, 0.153224190000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.250732520000000, 0.916666666666667, 0.153224190000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.249267480000000, 0.083333333333333, 0.653224190000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.249267480000000, 0.416666666666667, 0.653224190000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 30 coordinates: [ 0.249267480000000, 0.750000000000000, 0.653224190000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 31 coordinates: [ 0.749267480000000, 0.083333333333333, 0.846775810000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.749267480000000, 0.416666666666667, 0.846775810000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.749267480000000, 0.750000000000000, 0.846775810000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.750732520000000, 0.250000000000000, 0.346775810000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.750732520000000, 0.583333333333333, 0.346775810000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 36 coordinates: [ 0.750732520000000, 0.916666666666667, 0.346775810000000 ] mass: 207.200000 reduced_to: 34 - symbol: S # 37 coordinates: [ 0.834860180000000, 0.250000000000000, 0.986131030000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.834860180000000, 0.583333333333333, 0.986131030000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.834860180000000, 0.916666666666667, 0.986131030000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.236237580000000, 0.083333333333333, 0.299804470000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.236237580000000, 0.416666666666667, 0.299804470000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 42 coordinates: [ 0.236237580000000, 0.750000000000000, 0.299804470000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 43 coordinates: [ 0.445341490000000, 0.083333333333333, 0.091858700000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.445341490000000, 0.416666666666667, 0.091858700000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.445341490000000, 0.750000000000000, 0.091858700000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.334860180000000, 0.250000000000000, 0.513868970000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.334860180000000, 0.583333333333333, 0.513868970000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.334860180000000, 0.916666666666667, 0.513868970000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.554658510000000, 0.250000000000000, 0.908141300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.554658510000000, 0.583333333333333, 0.908141300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.554658510000000, 0.916666666666667, 0.908141300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.763762420000000, 0.250000000000000, 0.700195530000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.763762420000000, 0.583333333333333, 0.700195530000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.763762420000000, 0.916666666666667, 0.700195530000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.945341490000000, 0.083333333333333, 0.408141300000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.945341490000000, 0.416666666666667, 0.408141300000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.945341490000000, 0.750000000000000, 0.408141300000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.165139820000000, 0.083333333333333, 0.013868970000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.165139820000000, 0.416666666666667, 0.013868970000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.165139820000000, 0.750000000000000, 0.013868970000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.983638770000000, 0.083333333333333, 0.785702580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.983638770000000, 0.416666666666667, 0.785702580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.983638770000000, 0.750000000000000, 0.785702580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.483638770000000, 0.083333333333333, 0.714297420000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.483638770000000, 0.416666666666667, 0.714297420000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.483638770000000, 0.750000000000000, 0.714297420000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.016361230000000, 0.250000000000000, 0.214297420000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.016361230000000, 0.583333333333333, 0.214297420000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.016361230000000, 0.916666666666667, 0.214297420000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.665139820000000, 0.083333333333333, 0.486131030000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.665139820000000, 0.416666666666667, 0.486131030000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.665139820000000, 0.750000000000000, 0.486131030000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.516361230000000, 0.250000000000000, 0.285702580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.516361230000000, 0.583333333333333, 0.285702580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.516361230000000, 0.916666666666667, 0.285702580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.263762420000000, 0.250000000000000, 0.799804470000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.263762420000000, 0.583333333333333, 0.799804470000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.263762420000000, 0.916666666666667, 0.799804470000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.736237580000000, 0.083333333333333, 0.200195530000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.736237580000000, 0.416666666666667, 0.200195530000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.736237580000000, 0.750000000000000, 0.200195530000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.054658510000000, 0.250000000000000, 0.591858700000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.054658510000000, 0.583333333333333, 0.591858700000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 84 coordinates: [ 0.054658510000000, 0.916666666666667, 0.591858700000000 ] mass: 32.065000 reduced_to: 82born_effective_charge:- # 1 (Bi) - [ 5.770804470000000, 0.000000000000000, 0.835424200000000 ] - [ 0.000000000000000, 5.378786710000000, 0.000000000000000 ] - [ 1.032812390000000, 0.000000000000000, 6.582837640000000 ]- # 2 (Bi) - [ 5.770804470000000, 0.000000000000000, 0.835424200000000 ] - [ 0.000000000000000, 5.378786710000000, 0.000000000000000 ] - [ 1.032812390000000, 0.000000000000000, 6.582837640000000 ]- # 3 (Bi) - [ 5.731674540000000, 0.000000000000000, -0.183926450000000 ] - [ 0.000000000000000, 6.118492620000000, 0.000000000000000 ] - [ -0.649742770000000, 0.000000000000000, 4.365024630000000 ]- # 4 (Bi) - [ 5.770804470000000, 0.000000000000000, -0.835424200000000 ] - [ 0.000000000000000, 5.378786710000000, 0.000000000000000 ] - [ -1.032812390000000, 0.000000000000000, 6.582837640000000 ]- # 5 (Bi) - [ 5.770804470000000, 0.000000000000000, -0.835424200000000 ] - [ 0.000000000000000, 5.378786710000000, 0.000000000000000 ] - [ -1.032812390000000, 0.000000000000000, 6.582837640000000 ]- # 6 (Bi) - [ 5.731674540000000, 0.000000000000000, 0.183926450000000 ] - [ 0.000000000000000, 6.118492620000000, 0.000000000000000 ] - [ 0.649742770000000, 0.000000000000000, 4.365024630000000 ]- # 7 (Bi) - [ 5.731674540000000, 0.000000000000000, -0.183926450000000 ] - [ 0.000000000000000, 6.118492620000000, 0.000000000000000 ] - [ -0.649742770000000, 0.000000000000000, 4.365024630000000 ]- # 8 (Bi) - [ 5.731674540000000, 0.000000000000000, 0.183926450000000 ] - [ 0.000000000000000, 6.118492620000000, 0.000000000000000 ] - [ 0.649742770000000, 0.000000000000000, 4.365024630000000 ]- # 9 (Pb) - [ 4.134501070000000, 0.000000000000000, 0.060311670000000 ] - [ 0.000000000000000, 5.007949770000000, 0.000000000000000 ] - [ 0.102877700000000, 0.000000000000000, 4.597961420000000 ]- # 10 (Pb) - [ 4.134501070000000, 0.000000000000000, -0.060311670000000 ] - [ 0.000000000000000, 5.007949770000000, 0.000000000000000 ] - [ -0.102877700000000, 0.000000000000000, 4.597961420000000 ]- # 11 (Pb) - [ 4.134501070000000, 0.000000000000000, 0.060311670000000 ] - [ 0.000000000000000, 5.007949770000000, 0.000000000000000 ] - 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