# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d0beb05-8e6f-4d58-9234-63e516110391/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 UPbO4 / Pbcm (57) / materials id 504922](https://mdr.nims.go.jp/datasets/fa76db2f-7738-4a76-8323-b9de29c5f4ae) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.566787540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.927182490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.177319660000000 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: Pb # 5 coordinates: [ 0.502496750000000, 0.202588600000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.502496750000000, 0.297411400000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.497503250000000, 0.702588600000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.497503250000000, 0.797411400000000, 0.750000000000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.300556370000000, 0.912967580000000, 0.078504240000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.300556370000000, 0.587032420000000, 0.921495760000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.699443630000000, 0.412967580000000, 0.421495760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.699443630000000, 0.087032420000000, 0.578504240000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.699443630000000, 0.087032420000000, 0.921495760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.699443630000000, 0.412967580000000, 0.078504240000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.300556370000000, 0.587032420000000, 0.578504240000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.300556370000000, 0.912967580000000, 0.421495760000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.156989800000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.843010200000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.843010200000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.156989800000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.868278920000000, 0.037784660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.868278920000000, 0.462215340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.131721080000000, 0.537784660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.131721080000000, 0.962215340000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.179636817969884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126148224954009, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122289459331225 ] # c*unit_cell: lattice: - [ 5.566787540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.927182490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.177319660000000 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 2 - symbol: U # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 3 - symbol: U # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.502496750000000, 0.202588600000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.502496750000000, 0.297411400000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.497503250000000, 0.702588600000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.497503250000000, 0.797411400000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.300556370000000, 0.912967580000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.300556370000000, 0.587032420000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.699443630000000, 0.412967580000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.699443630000000, 0.087032420000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.699443630000000, 0.087032420000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.699443630000000, 0.412967580000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.300556370000000, 0.587032420000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.300556370000000, 0.912967580000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.156989800000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.843010200000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.843010200000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.156989800000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.868278920000000, 0.037784660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.868278920000000, 0.462215340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.131721080000000, 0.537784660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.131721080000000, 0.962215340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.133575080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.854364980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.177319660000000 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.251248375000000, 0.101294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.751248375000000, 0.101294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.251248375000000, 0.601294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.751248375000000, 0.601294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.251248375000000, 0.148705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.751248375000000, 0.148705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.251248375000000, 0.648705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.751248375000000, 0.648705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.248751625000000, 0.351294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.748751625000000, 0.351294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.248751625000000, 0.851294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.748751625000000, 0.851294300000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.248751625000000, 0.398705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.748751625000000, 0.398705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.248751625000000, 0.898705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.748751625000000, 0.898705700000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.150278185000000, 0.456483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.650278185000000, 0.456483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.150278185000000, 0.956483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.650278185000000, 0.956483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.150278185000000, 0.293516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.650278185000000, 0.293516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.150278185000000, 0.793516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.650278185000000, 0.793516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.349721815000000, 0.206483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.849721815000000, 0.206483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.349721815000000, 0.706483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.849721815000000, 0.706483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.349721815000000, 0.043516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.849721815000000, 0.043516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.349721815000000, 0.543516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.849721815000000, 0.543516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.349721815000000, 0.043516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.849721815000000, 0.043516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.349721815000000, 0.543516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.849721815000000, 0.543516210000000, 0.921495760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.349721815000000, 0.206483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.849721815000000, 0.206483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.349721815000000, 0.706483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.849721815000000, 0.706483790000000, 0.078504240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.150278185000000, 0.293516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.650278185000000, 0.293516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.150278185000000, 0.793516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.650278185000000, 0.793516210000000, 0.578504240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.150278185000000, 0.456483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.650278185000000, 0.456483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.150278185000000, 0.956483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.650278185000000, 0.956483790000000, 0.421495760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.078494900000000, 0.125000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.578494900000000, 0.125000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.078494900000000, 0.625000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.578494900000000, 0.625000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.421505100000000, 0.375000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.921505100000000, 0.375000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.421505100000000, 0.875000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.921505100000000, 0.875000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.421505100000000, 0.375000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.921505100000000, 0.375000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.421505100000000, 0.875000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.921505100000000, 0.875000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.078494900000000, 0.125000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.578494900000000, 0.125000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.078494900000000, 0.625000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.578494900000000, 0.625000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.434139460000000, 0.018892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.934139460000000, 0.018892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.434139460000000, 0.518892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.934139460000000, 0.518892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.434139460000000, 0.231107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.934139460000000, 0.231107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.434139460000000, 0.731107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.934139460000000, 0.731107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.065860540000000, 0.268892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.565860540000000, 0.268892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.065860540000000, 0.768892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.565860540000000, 0.768892330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.065860540000000, 0.481107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.565860540000000, 0.481107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.065860540000000, 0.981107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.565860540000000, 0.981107670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (U) - [ 6.059814790000000, 0.102163990000000, 0.300085500000000 ] - [ 0.273987420000000, 6.859150360000000, 0.126260870000000 ] - [ 0.273218390000000, -0.072659780000000, 6.443411420000000 ]- # 2 (U) - [ 6.059814790000000, -0.102163990000000, -0.300085500000000 ] - [ -0.273987420000000, 6.859150360000000, 0.126260870000000 ] - [ -0.273218390000000, -0.072659780000000, 6.443411420000000 ]- # 3 (U) - [ 6.059814790000000, -0.102163990000000, 0.300085500000000 ] - [ -0.273987420000000, 6.859150360000000, -0.126260870000000 ] - [ 0.273218390000000, 0.072659780000000, 6.443411420000000 ]- # 4 (U) - [ 6.059814790000000, 0.102163990000000, -0.300085500000000 ] - [ 0.273987420000000, 6.859150360000000, -0.126260870000000 ] - [ -0.273218390000000, 0.072659780000000, 6.443411420000000 ]- # 5 (Pb) - [ 4.201551570000000, 0.790938450000000, 0.000000000000000 ] - [ 0.122917660000000, 3.497071670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380191010000000 ]- # 6 (Pb) - [ 4.201551570000000, -0.790938450000000, 0.000000000000000 ] - [ -0.122917660000000, 3.497071670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380191010000000 ]- # 7 (Pb) - [ 4.201551570000000, -0.790938450000000, 0.000000000000000 ] - [ -0.122917660000000, 3.497071670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380191010000000 ]- # 8 (Pb) - [ 4.201551570000000, 0.790938450000000, 0.000000000000000 ] - [ 0.122917660000000, 3.497071670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380191010000000 ]- # 9 (O) - 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