# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1aad7adb-b2d9-477e-97e5-fe9701f319e4/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 GaBPbO4 / Pnma (62) / materials id 505743](https://mdr.nims.go.jp/datasets/62ca3b79-d583-41ce-839b-c07592e678a2) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.952120180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.915237370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.314781620000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.943146830000000, 0.250000000000000, 0.358086970000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.056853170000000, 0.750000000000000, 0.641913030000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.443146830000000, 0.250000000000000, 0.141913030000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.556853170000000, 0.750000000000000, 0.858086970000000 ] mass: 207.200000 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: O # 9 coordinates: [ 0.180258720000000, 0.750000000000000, 0.090441660000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.819741280000000, 0.250000000000000, 0.909558340000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.680258720000000, 0.750000000000000, 0.409558340000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.319741280000000, 0.250000000000000, 0.590441660000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.895528550000000, 0.750000000000000, 0.886970780000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.104471450000000, 0.250000000000000, 0.113029220000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.395528550000000, 0.750000000000000, 0.613029220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.604471450000000, 0.250000000000000, 0.386970780000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.828642900000000, 0.546524600000000, 0.193208790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.171357100000000, 0.046524600000000, 0.806791210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.328642900000000, 0.953475400000000, 0.306791210000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.671357100000000, 0.453475400000000, 0.693208790000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.171357100000000, 0.453475400000000, 0.806791210000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.828642900000000, 0.953475400000000, 0.193208790000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.671357100000000, 0.046524600000000, 0.693208790000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.328642900000000, 0.546524600000000, 0.306791210000000 ] mass: 15.999400 - symbol: B # 25 coordinates: [ 0.221810200000000, 0.250000000000000, 0.735425560000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.778189800000000, 0.750000000000000, 0.264574440000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.721810200000000, 0.250000000000000, 0.764574440000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.278189800000000, 0.750000000000000, 0.235425560000000 ] mass: 10.811000 reciprocal_lattice: # without 2pi - [ 0.143841011678253, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169054923319163, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120267740717886 ] # c*unit_cell: lattice: - [ 6.952120180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.915237370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.314781620000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.943146830000000, 0.250000000000000, 0.358086970000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.056853170000000, 0.750000000000000, 0.641913030000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.443146830000000, 0.250000000000000, 0.141913030000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.556853170000000, 0.750000000000000, 0.858086970000000 ] mass: 207.200000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.180258720000000, 0.750000000000000, 0.090441660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.819741280000000, 0.250000000000000, 0.909558340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.680258720000000, 0.750000000000000, 0.409558340000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.319741280000000, 0.250000000000000, 0.590441660000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.895528550000000, 0.750000000000000, 0.886970780000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.104471450000000, 0.250000000000000, 0.113029220000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.395528550000000, 0.750000000000000, 0.613029220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.604471450000000, 0.250000000000000, 0.386970780000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.828642900000000, 0.546524600000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.171357100000000, 0.046524600000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.328642900000000, 0.953475400000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.671357100000000, 0.453475400000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.171357100000000, 0.453475400000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.828642900000000, 0.953475400000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.671357100000000, 0.046524600000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.328642900000000, 0.546524600000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.221810200000000, 0.250000000000000, 0.735425560000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.778189800000000, 0.750000000000000, 0.264574440000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.721810200000000, 0.250000000000000, 0.764574440000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.278189800000000, 0.750000000000000, 0.235425560000000 ] mass: 10.811000 reduced_to: 28supercell: lattice: - [ 13.904240359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.830474740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.314781620000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.471573415000000, 0.125000000000000, 0.358086970000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.971573415000000, 0.125000000000000, 0.358086970000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.471573415000000, 0.625000000000000, 0.358086970000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.971573415000000, 0.625000000000000, 0.358086970000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.028426585000000, 0.375000000000000, 0.641913030000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.528426585000000, 0.375000000000000, 0.641913030000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.028426585000000, 0.875000000000000, 0.641913030000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.528426585000000, 0.875000000000000, 0.641913030000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.221573415000000, 0.125000000000000, 0.141913030000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.721573415000000, 0.125000000000000, 0.141913030000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.221573415000000, 0.625000000000000, 0.141913030000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.721573415000000, 0.625000000000000, 0.141913030000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.278426585000000, 0.375000000000000, 0.858086970000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.778426585000000, 0.375000000000000, 0.858086970000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.278426585000000, 0.875000000000000, 0.858086970000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.778426585000000, 0.875000000000000, 0.858086970000000 ] mass: 207.200000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.090129360000000, 0.375000000000000, 0.090441660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.590129360000000, 0.375000000000000, 0.090441660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.090129360000000, 0.875000000000000, 0.090441660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.590129360000000, 0.875000000000000, 0.090441660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.409870640000000, 0.125000000000000, 0.909558340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.909870640000000, 0.125000000000000, 0.909558340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.409870640000000, 0.625000000000000, 0.909558340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.909870640000000, 0.625000000000000, 0.909558340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.340129360000000, 0.375000000000000, 0.409558340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.840129360000000, 0.375000000000000, 0.409558340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.340129360000000, 0.875000000000000, 0.409558340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.840129360000000, 0.875000000000000, 0.409558340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.159870640000000, 0.125000000000000, 0.590441660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.659870640000000, 0.125000000000000, 0.590441660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.159870640000000, 0.625000000000000, 0.590441660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.659870640000000, 0.625000000000000, 0.590441660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.447764275000000, 0.375000000000000, 0.886970780000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.947764275000000, 0.375000000000000, 0.886970780000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.447764275000000, 0.875000000000000, 0.886970780000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.947764275000000, 0.875000000000000, 0.886970780000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.052235725000000, 0.125000000000000, 0.113029220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.552235725000000, 0.125000000000000, 0.113029220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.052235725000000, 0.625000000000000, 0.113029220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.552235725000000, 0.625000000000000, 0.113029220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.197764275000000, 0.375000000000000, 0.613029220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.697764275000000, 0.375000000000000, 0.613029220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.197764275000000, 0.875000000000000, 0.613029220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.697764275000000, 0.875000000000000, 0.613029220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.302235725000000, 0.125000000000000, 0.386970780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.802235725000000, 0.125000000000000, 0.386970780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.302235725000000, 0.625000000000000, 0.386970780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.802235725000000, 0.625000000000000, 0.386970780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.414321450000000, 0.273262300000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.914321450000000, 0.273262300000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.414321450000000, 0.773262300000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.914321450000000, 0.773262300000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.085678550000000, 0.023262300000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.585678550000000, 0.023262300000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.085678550000000, 0.523262300000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.585678550000000, 0.523262300000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.164321450000000, 0.476737700000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.664321450000000, 0.476737700000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.164321450000000, 0.976737700000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.664321450000000, 0.976737700000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.335678550000000, 0.226737700000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.835678550000000, 0.226737700000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.335678550000000, 0.726737700000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.835678550000000, 0.726737700000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.085678550000000, 0.226737700000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.585678550000000, 0.226737700000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.085678550000000, 0.726737700000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.585678550000000, 0.726737700000000, 0.806791210000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.414321450000000, 0.476737700000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.914321450000000, 0.476737700000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.414321450000000, 0.976737700000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.914321450000000, 0.976737700000000, 0.193208790000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.335678550000000, 0.023262300000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.835678550000000, 0.023262300000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.335678550000000, 0.523262300000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.835678550000000, 0.523262300000000, 0.693208790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.164321450000000, 0.273262300000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.664321450000000, 0.273262300000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.164321450000000, 0.773262300000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.664321450000000, 0.773262300000000, 0.306791210000000 ] mass: 15.999400 reduced_to: 93 - symbol: B # 97 coordinates: [ 0.110905100000000, 0.125000000000000, 0.735425560000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 98 coordinates: [ 0.610905100000000, 0.125000000000000, 0.735425560000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 99 coordinates: [ 0.110905100000000, 0.625000000000000, 0.735425560000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 100 coordinates: [ 0.610905100000000, 0.625000000000000, 0.735425560000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 101 coordinates: [ 0.389094900000000, 0.375000000000000, 0.264574440000000 ] mass: 10.811000 reduced_to: 101 - symbol: B # 102 coordinates: [ 0.889094900000000, 0.375000000000000, 0.264574440000000 ] mass: 10.811000 reduced_to: 101 - symbol: B # 103 coordinates: [ 0.389094900000000, 0.875000000000000, 0.264574440000000 ] mass: 10.811000 reduced_to: 101 - symbol: B # 104 coordinates: [ 0.889094900000000, 0.875000000000000, 0.264574440000000 ] mass: 10.811000 reduced_to: 101 - symbol: B # 105 coordinates: [ 0.360905100000000, 0.125000000000000, 0.764574440000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 106 coordinates: [ 0.860905100000000, 0.125000000000000, 0.764574440000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 107 coordinates: [ 0.360905100000000, 0.625000000000000, 0.764574440000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 108 coordinates: [ 0.860905100000000, 0.625000000000000, 0.764574440000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 109 coordinates: [ 0.139094900000000, 0.375000000000000, 0.235425560000000 ] mass: 10.811000 reduced_to: 109 - symbol: B # 110 coordinates: [ 0.639094900000000, 0.375000000000000, 0.235425560000000 ] mass: 10.811000 reduced_to: 109 - symbol: B # 111 coordinates: [ 0.139094900000000, 0.875000000000000, 0.235425560000000 ] mass: 10.811000 reduced_to: 109 - symbol: B # 112 coordinates: [ 0.639094900000000, 0.875000000000000, 0.235425560000000 ] mass: 10.811000 reduced_to: 109born_effective_charge:- # 1 (Pb) - [ 3.568348940000000, 0.000000000000000, -0.431170760000000 ] - [ 0.000000000000000, 2.589804190000000, 0.000000000000000 ] - [ -0.189421060000000, 0.000000000000000, 2.759236810000000 ]- # 2 (Pb) - [ 3.568348940000000, 0.000000000000000, -0.431170760000000 ] - [ 0.000000000000000, 2.589804190000000, 0.000000000000000 ] - [ -0.189421060000000, 0.000000000000000, 2.759236810000000 ]- # 3 (Pb) - [ 3.568348940000000, 0.000000000000000, 0.431170760000000 ] - [ 0.000000000000000, 2.589804190000000, 0.000000000000000 ] - [ 0.189421060000000, 0.000000000000000, 2.759236810000000 ]- # 4 (Pb) - [ 3.568348940000000, 0.000000000000000, 0.431170760000000 ] - [ 0.000000000000000, 2.589804190000000, 0.000000000000000 ] - [ 0.189421060000000, 0.000000000000000, 2.759236810000000 ]- # 5 (Ga) - [ 2.933036690000000, 0.157933900000000, 0.089864120000000 ] - [ 0.137048010000000, 3.351720880000000, -0.089679940000000 ] - [ 0.068595030000000, -0.102226680000000, 3.637580970000000 ]- # 6 (Ga) - [ 2.933036690000000, -0.157933900000000, 0.089864120000000 ] - [ -0.137048010000000, 3.351720880000000, 0.089679940000000 ] - [ 0.068595030000000, 0.102226680000000, 3.637580970000000 ]- # 7 (Ga) - [ 2.933036690000000, -0.157933900000000, -0.089864120000000 ] - [ -0.137048010000000, 3.351720880000000, -0.089679940000000 ] - [ -0.068595030000000, -0.102226680000000, 3.637580970000000 ]- # 8 (Ga) - [ 2.933036690000000, 0.157933900000000, -0.089864120000000 ] - [ 0.137048010000000, 3.351720880000000, 0.089679940000000 ] - [ -0.068595030000000, 0.102226680000000, 3.637580970000000 ]- # 9 (O) - [ -2.014774890000000, 0.000000000000000, -0.920190690000000 ] - [ 0.000000000000000, -1.774690580000000, 0.000000000000000 ] - [ -0.678268950000000, 0.000000000000000, -2.226880770000000 ]- # 10 (O) - [ -2.014774890000000, 0.000000000000000, -0.920190690000000 ] - [ 0.000000000000000, -1.774690580000000, 0.000000000000000 ] - 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