# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7dbdb16-210e-4206-b101-817ddb0b3f60/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 KPPbS4 / Pnma (62) / materials id 638150](https://mdr.nims.go.jp/datasets/f04eebfb-651d-4ef5-a8a5-d43d01632acc) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.619487710000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.547825200000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.477116280000000, 0.250000000000000, 0.780875820000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.022883720000000, 0.750000000000000, 0.280875820000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.977116280000000, 0.250000000000000, 0.719124180000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.024408900000000, 0.250000000000000, 0.149399400000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.668134340000000, 0.750000000000000, 0.471704000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.524408900000000, 0.250000000000000, 0.350600600000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.380175400000000, 0.499272880000000, 0.097808550000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.880175400000000, 0.499272880000000, 0.402191450000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.119824600000000, 0.999272880000000, 0.597808550000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.380175400000000, 0.000727120000000, 0.097808550000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.619824600000000, 0.500727120000000, 0.902191450000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.475591100000000, 0.750000000000000, 0.649399400000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.119824600000000, 0.500727120000000, 0.597808550000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.975591100000000, 0.750000000000000, 0.850600600000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.831865660000000, 0.250000000000000, 0.971704000000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.331865660000000, 0.250000000000000, 0.528296000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.880175400000000, 0.000727120000000, 0.402191450000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.619824600000000, 0.999272880000000, 0.902191450000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.168134340000000, 0.750000000000000, 0.028296000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.060170326393292, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152722464246602, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153224161812658 ] # c*unit_cell: lattice: - [ 16.619487710000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.547825200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.526385840000000 ] # c points: - symbol: K # 1 coordinates: [ 0.212474440000000, 0.250000000000000, 0.972354770000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.712474440000000, 0.250000000000000, 0.527645230000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.787525560000000, 0.750000000000000, 0.027645230000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.287525560000000, 0.750000000000000, 0.472354770000000 ] mass: 39.098300 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.595872390000000, 0.750000000000000, 0.723727380000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.095872390000000, 0.750000000000000, 0.776272620000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.904127610000000, 0.250000000000000, 0.223727380000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.404127610000000, 0.250000000000000, 0.276272620000000 ] mass: 30.973762 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.522883720000000, 0.750000000000000, 0.219124180000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.477116280000000, 0.250000000000000, 0.780875820000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.022883720000000, 0.750000000000000, 0.280875820000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.977116280000000, 0.250000000000000, 0.719124180000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.024408900000000, 0.250000000000000, 0.149399400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.668134340000000, 0.750000000000000, 0.471704000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.524408900000000, 0.250000000000000, 0.350600600000000 ] mass: 32.065000 reduced_to: 15 - 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symbol: S # 25 coordinates: [ 0.331865660000000, 0.250000000000000, 0.528296000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.880175400000000, 0.000727120000000, 0.402191450000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.619824600000000, 0.999272880000000, 0.902191450000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.168134340000000, 0.750000000000000, 0.028296000000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 16.619487710000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.095650400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.052771679999999 ] # c points: - symbol: K # 1 coordinates: [ 0.212474440000000, 0.125000000000000, 0.486177385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.212474440000000, 0.625000000000000, 0.486177385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.212474440000000, 0.125000000000000, 0.986177385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.212474440000000, 0.625000000000000, 0.986177385000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.712474440000000, 0.125000000000000, 0.263822615000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.712474440000000, 0.625000000000000, 0.263822615000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.712474440000000, 0.125000000000000, 0.763822615000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.712474440000000, 0.625000000000000, 0.763822615000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.787525560000000, 0.375000000000000, 0.013822615000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.787525560000000, 0.875000000000000, 0.013822615000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.787525560000000, 0.375000000000000, 0.513822615000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.787525560000000, 0.875000000000000, 0.513822615000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.287525560000000, 0.375000000000000, 0.236177385000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.287525560000000, 0.875000000000000, 0.236177385000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.287525560000000, 0.375000000000000, 0.736177385000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.287525560000000, 0.875000000000000, 0.736177385000000 ] mass: 39.098300 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.595872390000000, 0.375000000000000, 0.361863690000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.595872390000000, 0.875000000000000, 0.361863690000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.595872390000000, 0.375000000000000, 0.861863690000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.595872390000000, 0.875000000000000, 0.861863690000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.095872390000000, 0.375000000000000, 0.388136310000000 ] mass: 30.973762 reduced_to: 21 - 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symbol: P # 31 coordinates: [ 0.404127610000000, 0.125000000000000, 0.638136310000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.404127610000000, 0.625000000000000, 0.638136310000000 ] mass: 30.973762 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.522883720000000, 0.375000000000000, 0.109562090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.522883720000000, 0.875000000000000, 0.109562090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.522883720000000, 0.375000000000000, 0.609562090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.522883720000000, 0.875000000000000, 0.609562090000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.477116280000000, 0.125000000000000, 0.390437910000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.477116280000000, 0.625000000000000, 0.390437910000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.477116280000000, 0.125000000000000, 0.890437910000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.477116280000000, 0.625000000000000, 0.890437910000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.022883720000000, 0.375000000000000, 0.140437910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.022883720000000, 0.875000000000000, 0.140437910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.022883720000000, 0.375000000000000, 0.640437910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.022883720000000, 0.875000000000000, 0.640437910000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.977116280000000, 0.125000000000000, 0.359562090000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.977116280000000, 0.625000000000000, 0.359562090000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.977116280000000, 0.125000000000000, 0.859562090000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.977116280000000, 0.625000000000000, 0.859562090000000 ] mass: 207.200000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.024408900000000, 0.125000000000000, 0.074699700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.024408900000000, 0.625000000000000, 0.074699700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.024408900000000, 0.125000000000000, 0.574699700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.024408900000000, 0.625000000000000, 0.574699700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.668134340000000, 0.375000000000000, 0.235852000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.668134340000000, 0.875000000000000, 0.235852000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.668134340000000, 0.375000000000000, 0.735852000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.668134340000000, 0.875000000000000, 0.735852000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.524408900000000, 0.125000000000000, 0.175300300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.524408900000000, 0.625000000000000, 0.175300300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.524408900000000, 0.125000000000000, 0.675300300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.524408900000000, 0.625000000000000, 0.675300300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.380175400000000, 0.249636440000000, 0.048904275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.380175400000000, 0.749636440000000, 0.048904275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.380175400000000, 0.249636440000000, 0.548904275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.380175400000000, 0.749636440000000, 0.548904275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.880175400000000, 0.249636440000000, 0.201095725000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.880175400000000, 0.749636440000000, 0.201095725000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.880175400000000, 0.249636440000000, 0.701095725000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.880175400000000, 0.749636440000000, 0.701095725000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.119824600000000, 0.499636440000000, 0.298904275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.119824600000000, 0.999636440000000, 0.298904275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.119824600000000, 0.499636440000000, 0.798904275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.119824600000000, 0.999636440000000, 0.798904275000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.380175400000000, 0.000363560000000, 0.048904275000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.380175400000000, 0.500363560000000, 0.048904275000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.380175400000000, 0.000363560000000, 0.548904275000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.380175400000000, 0.500363560000000, 0.548904275000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.619824600000000, 0.250363560000000, 0.451095725000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.619824600000000, 0.750363560000000, 0.451095725000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.619824600000000, 0.250363560000000, 0.951095725000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.619824600000000, 0.750363560000000, 0.951095725000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.475591100000000, 0.375000000000000, 0.324699700000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.475591100000000, 0.875000000000000, 0.324699700000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.475591100000000, 0.375000000000000, 0.824699700000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.475591100000000, 0.875000000000000, 0.824699700000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.119824600000000, 0.250363560000000, 0.298904275000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.119824600000000, 0.750363560000000, 0.298904275000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.119824600000000, 0.250363560000000, 0.798904275000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.119824600000000, 0.750363560000000, 0.798904275000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.975591100000000, 0.375000000000000, 0.425300300000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.975591100000000, 0.875000000000000, 0.425300300000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.975591100000000, 0.375000000000000, 0.925300300000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.975591100000000, 0.875000000000000, 0.925300300000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.831865660000000, 0.125000000000000, 0.485852000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.831865660000000, 0.625000000000000, 0.485852000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.831865660000000, 0.125000000000000, 0.985852000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.831865660000000, 0.625000000000000, 0.985852000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.331865660000000, 0.125000000000000, 0.264148000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.331865660000000, 0.625000000000000, 0.264148000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.331865660000000, 0.125000000000000, 0.764148000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.331865660000000, 0.625000000000000, 0.764148000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.880175400000000, 0.000363560000000, 0.201095725000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.880175400000000, 0.500363560000000, 0.201095725000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.880175400000000, 0.000363560000000, 0.701095725000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.880175400000000, 0.500363560000000, 0.701095725000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.619824600000000, 0.499636440000000, 0.451095725000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.619824600000000, 0.999636440000000, 0.451095725000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.619824600000000, 0.499636440000000, 0.951095725000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.619824600000000, 0.999636440000000, 0.951095725000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.168134340000000, 0.375000000000000, 0.014148000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.168134340000000, 0.875000000000000, 0.014148000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.168134340000000, 0.375000000000000, 0.514148000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.168134340000000, 0.875000000000000, 0.514148000000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.816411940000000, 0.000000000000000, 0.142256150000000 ] - [ 0.000000000000000, 1.294617700000000, 0.000000000000000 ] - [ 0.114756140000000, 0.000000000000000, 1.171047680000000 ]- # 2 (K) - [ 1.816411940000000, 0.000000000000000, -0.142256150000000 ] - [ 0.000000000000000, 1.294617700000000, 0.000000000000000 ] - [ -0.114756140000000, 0.000000000000000, 1.171047680000000 ]- # 3 (K) - [ 1.816411940000000, 0.000000000000000, 0.142256150000000 ] - [ 0.000000000000000, 1.294617700000000, 0.000000000000000 ] - [ 0.114756140000000, 0.000000000000000, 1.171047680000000 ]- # 4 (K) - [ 1.816411940000000, 0.000000000000000, -0.142256150000000 ] - [ 0.000000000000000, 1.294617700000000, 0.000000000000000 ] - [ -0.114756140000000, 0.000000000000000, 1.171047680000000 ]- # 5 (P) - [ 1.197704610000000, 0.000000000000000, -0.502853510000000 ] - [ 0.000000000000000, 2.560404750000000, 0.000000000000000 ] - [ 0.323958620000000, 0.000000000000000, 3.323639180000000 ]- # 6 (P) - [ 1.197704610000000, 0.000000000000000, 0.502853510000000 ] - [ 0.000000000000000, 2.560404750000000, 0.000000000000000 ] - [ -0.323958620000000, 0.000000000000000, 3.323639180000000 ]- # 7 (P) - [ 1.197704610000000, 0.000000000000000, 0.502853510000000 ] - [ 0.000000000000000, 2.560404750000000, 0.000000000000000 ] - [ -0.323958620000000, 0.000000000000000, 3.323639180000000 ]- # 8 (P) - [ 1.197704610000000, 0.000000000000000, -0.502853510000000 ] - [ 0.000000000000000, 2.560404750000000, 0.000000000000000 ] - [ 0.323958620000000, 0.000000000000000, 3.323639180000000 ]- # 9 (Pb) - [ 2.092594500000000, 0.000000000000000, 0.127561560000000 ] - [ 0.000000000000000, 3.521624280000001, 0.000000000000000 ] - [ -0.054918160000000, 0.000000000000000, 4.324767140000000 ]- # 10 (Pb) - [ 2.092594500000000, 0.000000000000000, 0.127561560000000 ] - [ 0.000000000000000, 3.521624280000001, 0.000000000000000 ] - 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