# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53475f2a-3468-45d0-87c7-c7213810930f/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 BiPbClO2 / Cmcm (63) / materials id 23084](https://mdr.nims.go.jp/datasets/c0c07c5c-76f5-477f-8e04-82798dfe2cec) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.807054910000000, -6.119262630000000, 0.000000000000000 ] # a - [ 2.807054910000000, 6.119262630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.571453410000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238943240000000, 0.238943240000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.761056760000000, 0.761056760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.761056760000000, 0.761056760000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.238943240000000, 0.238943240000000, 0.500000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.254641150000000, 0.745358850000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.745358850000000, 0.254641150000000, 0.750000000000000 ] mass: 35.453000 - symbol: Pb # 7 coordinates: [ 0.608432810000000, 0.391567190000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.391567190000000, 0.608432810000000, 0.750000000000000 ] mass: 207.200000 - symbol: Bi # 9 coordinates: [ 0.908468460000000, 0.091531540000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.091531540000000, 0.908468460000000, 0.750000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.178122628887228, -0.081709191161158, 0.000000000000000 ] # a* - [ 0.178122628887228, 0.081709191161158, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179486379300083 ] # c*unit_cell: lattice: - [ 5.614109820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.238525259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.571453410000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238943240000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.761056760000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.761056760000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.238943240000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.738943240000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.261056760000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.261056760000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.738943240000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.245358850000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.254641150000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.745358850000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.754641150000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.391567190000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.108432810000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.500000000000000, 0.891567190000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.608432810000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Bi # 17 coordinates: [ 0.000000000000000, 0.091531540000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.408468460000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.500000000000000, 0.591531540000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.908468460000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 18supercell: lattice: - [ 11.228219640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.238525259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.714360230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.119471620000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.619471620000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.119471620000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.619471620000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.119471620000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.619471620000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.380528380000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.880528380000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.380528380000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.880528380000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.380528380000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.880528380000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 13 coordinates: [ 0.380528380000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.880528380000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.380528380000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.880528380000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 26 coordinates: [ 0.869471620000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.369471620000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.869471620000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.369471620000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.869471620000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.130528380000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.630528380000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 33 coordinates: [ 0.130528380000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 34 coordinates: [ 0.630528380000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - 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symbol: O # 44 coordinates: [ 0.869471620000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 45 coordinates: [ 0.369471620000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 46 coordinates: [ 0.869471620000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 47 coordinates: [ 0.369471620000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.869471620000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: Cl # 49 coordinates: [ 0.250000000000000, 0.245358850000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.245358850000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.245358850000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.245358850000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.245358850000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.245358850000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.254641150000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.254641150000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.254641150000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.254641150000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.254641150000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.254641150000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.745358850000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.745358850000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.745358850000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.745358850000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.745358850000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 66 coordinates: [ 0.500000000000000, 0.745358850000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 67 coordinates: [ 0.250000000000000, 0.754641150000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.750000000000000, 0.754641150000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.250000000000000, 0.754641150000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.750000000000000, 0.754641150000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.250000000000000, 0.754641150000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.750000000000000, 0.754641150000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.391567190000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.500000000000000, 0.391567190000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.000000000000000, 0.391567190000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.500000000000000, 0.391567190000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.000000000000000, 0.391567190000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 78 coordinates: [ 0.500000000000000, 0.391567190000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 79 coordinates: [ 0.250000000000000, 0.108432810000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 80 coordinates: [ 0.750000000000000, 0.108432810000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 81 coordinates: [ 0.250000000000000, 0.108432810000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 82 coordinates: [ 0.750000000000000, 0.108432810000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 83 coordinates: [ 0.250000000000000, 0.108432810000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 84 coordinates: [ 0.750000000000000, 0.108432810000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 85 coordinates: [ 0.250000000000000, 0.891567190000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 86 coordinates: [ 0.750000000000000, 0.891567190000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 87 coordinates: [ 0.250000000000000, 0.891567190000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 88 coordinates: [ 0.750000000000000, 0.891567190000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 89 coordinates: [ 0.250000000000000, 0.891567190000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 90 coordinates: [ 0.750000000000000, 0.891567190000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.608432810000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.608432810000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 93 coordinates: [ 0.000000000000000, 0.608432810000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 94 coordinates: [ 0.500000000000000, 0.608432810000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 95 coordinates: [ 0.000000000000000, 0.608432810000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 96 coordinates: [ 0.500000000000000, 0.608432810000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 79 - symbol: Bi # 97 coordinates: [ 0.000000000000000, 0.091531540000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.091531540000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.091531540000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.091531540000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.000000000000000, 0.091531540000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.500000000000000, 0.091531540000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.408468460000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.408468460000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 105 coordinates: [ 0.250000000000000, 0.408468460000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 106 coordinates: [ 0.750000000000000, 0.408468460000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 107 coordinates: [ 0.250000000000000, 0.408468460000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 108 coordinates: [ 0.750000000000000, 0.408468460000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 109 coordinates: [ 0.250000000000000, 0.591531540000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 110 coordinates: [ 0.750000000000000, 0.591531540000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 111 coordinates: [ 0.250000000000000, 0.591531540000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 112 coordinates: [ 0.750000000000000, 0.591531540000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 113 coordinates: [ 0.250000000000000, 0.591531540000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.750000000000000, 0.591531540000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.908468460000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 116 coordinates: [ 0.500000000000000, 0.908468460000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.908468460000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 118 coordinates: [ 0.500000000000000, 0.908468460000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 119 coordinates: [ 0.000000000000000, 0.908468460000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 120 coordinates: [ 0.500000000000000, 0.908468460000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 103born_effective_charge:- # 1 (O) - [ -3.019113400000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.173150960000000, -0.115242410000000 ] - [ 0.000000000000000, -0.400629310000000, -3.156579370000000 ]- # 2 (O) - [ -3.019113400000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.173150960000000, 0.115242410000000 ] - [ -0.000000000000000, 0.400629310000000, -3.156579370000000 ]- # 3 (O) - [ -3.019113400000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.173150960000000, -0.115242410000000 ] - [ 0.000000000000000, -0.400629310000000, -3.156579370000000 ]- # 4 (O) - [ -3.019113400000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.173150960000000, 0.115242410000000 ] - [ -0.000000000000000, 0.400629310000000, -3.156579370000000 ]- # 5 (Cl) - [ -1.970877590000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.857899730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009808140000000 ]- # 6 (Cl) - [ -1.970877590000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.857899730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009808140000000 ]- # 7 (Pb) - [ 3.799885050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.885522910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.465969710000000 ]- # 8 (Pb) - 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