# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc386185-0542-4ad3-8fcf-dd926a225549/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 Pb2ClOF / Cmme (67) / materials id 23104](https://mdr.nims.go.jp/datasets/40c21ffa-8026-454a-bc98-132bb4f7432e) ## 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: "Cmme" number: 67 Hall_symbol: "-C 2b 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.214170000000000, -2.857893565000000, 0.000000000000000 ] # a - [ 6.214170000000000, 2.857893565000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.747271170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.785392700000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.214607300000000 ] mass: 35.453000 - symbol: Pb # 7 coordinates: [ 0.395226980000000, 0.895226980000000, 0.220974320000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.604773020000000, 0.104773020000000, 0.779025680000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.104773020000000, 0.604773020000000, 0.220974320000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.895226980000000, 0.395226980000000, 0.779025680000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.080461268359250, -0.174954031221943, 0.000000000000000 ] # a* - [ 0.080461268359250, 0.174954031221943, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173995618167430 ] # c*unit_cell: lattice: - [ 12.428340000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.715787130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.747271170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.785392700000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.214607300000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.785392700000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.214607300000000 ] mass: 35.453000 reduced_to: 10 - symbol: Pb # 13 coordinates: [ 0.145226980000000, 0.750000000000000, 0.220974320000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.354773020000000, 0.750000000000000, 0.779025680000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.354773020000000, 0.250000000000000, 0.220974320000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.145226980000000, 0.250000000000000, 0.779025680000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.645226980000000, 0.250000000000000, 0.220974320000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 18 coordinates: [ 0.854773020000000, 0.250000000000000, 0.779025680000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 19 coordinates: [ 0.854773020000000, 0.750000000000000, 0.220974320000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 20 coordinates: [ 0.645226980000000, 0.750000000000000, 0.779025680000000 ] mass: 207.200000 reduced_to: 16supercell: lattice: - [ 12.428340000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.147361390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.494542340000001 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.250000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 13 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.750000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 21 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 23 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: F # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.250000000000000, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.250000000000000, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.250000000000000, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.250000000000000, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.250000000000000, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.250000000000000, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.250000000000000, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 36 coordinates: [ 0.250000000000000, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 37 coordinates: [ 0.750000000000000, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 38 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 39 coordinates: [ 0.750000000000000, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 40 coordinates: [ 0.750000000000000, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 41 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 42 coordinates: [ 0.750000000000000, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 43 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 44 coordinates: [ 0.750000000000000, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 45 coordinates: [ 0.750000000000000, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 47 coordinates: [ 0.750000000000000, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 48 coordinates: [ 0.750000000000000, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: Cl # 49 coordinates: [ 0.500000000000000, 0.083333333333333, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.416666666666667, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.500000000000000, 0.750000000000000, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.083333333333333, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.416666666666667, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.750000000000000, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.583333333333333, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.500000000000000, 0.916666666666667, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.583333333333333, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.916666666666667, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.000000000000000, 0.583333333333333, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.916666666666667, 0.392696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.250000000000000, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.583333333333333, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 66 coordinates: [ 0.000000000000000, 0.916666666666667, 0.892696350000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.083333333333333, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.000000000000000, 0.416666666666667, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.750000000000000, 0.107303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.083333333333333, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.000000000000000, 0.416666666666667, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.000000000000000, 0.750000000000000, 0.607303650000000 ] mass: 35.453000 reduced_to: 55 - symbol: Pb # 73 coordinates: [ 0.145226980000000, 0.250000000000000, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.145226980000000, 0.583333333333333, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.145226980000000, 0.916666666666667, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.145226980000000, 0.250000000000000, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.145226980000000, 0.583333333333333, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 78 coordinates: [ 0.145226980000000, 0.916666666666667, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 79 coordinates: [ 0.354773020000000, 0.250000000000000, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 80 coordinates: [ 0.354773020000000, 0.583333333333333, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 81 coordinates: [ 0.354773020000000, 0.916666666666667, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 82 coordinates: [ 0.354773020000000, 0.250000000000000, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 83 coordinates: [ 0.354773020000000, 0.583333333333333, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 84 coordinates: [ 0.354773020000000, 0.916666666666667, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 85 coordinates: [ 0.354773020000000, 0.083333333333333, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.354773020000000, 0.416666666666667, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.354773020000000, 0.750000000000000, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.354773020000000, 0.083333333333333, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.354773020000000, 0.416666666666667, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 90 coordinates: [ 0.354773020000000, 0.750000000000000, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 91 coordinates: [ 0.145226980000000, 0.083333333333333, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 92 coordinates: [ 0.145226980000000, 0.416666666666667, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 93 coordinates: [ 0.145226980000000, 0.750000000000000, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 94 coordinates: [ 0.145226980000000, 0.083333333333333, 0.889512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 95 coordinates: [ 0.145226980000000, 0.416666666666667, 0.889512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 96 coordinates: [ 0.145226980000000, 0.750000000000000, 0.889512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.645226980000000, 0.083333333333333, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 98 coordinates: [ 0.645226980000000, 0.416666666666667, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 99 coordinates: [ 0.645226980000000, 0.750000000000000, 0.110487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 100 coordinates: [ 0.645226980000000, 0.083333333333333, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 101 coordinates: [ 0.645226980000000, 0.416666666666667, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 102 coordinates: [ 0.645226980000000, 0.750000000000000, 0.610487160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 103 coordinates: [ 0.854773020000000, 0.083333333333333, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 104 coordinates: [ 0.854773020000000, 0.416666666666667, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 105 coordinates: [ 0.854773020000000, 0.750000000000000, 0.389512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 106 coordinates: [ 0.854773020000000, 0.083333333333333, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 107 coordinates: [ 0.854773020000000, 0.416666666666667, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 108 coordinates: [ 0.854773020000000, 0.750000000000000, 0.889512840000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 109 coordinates: [ 0.854773020000000, 0.250000000000000, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 110 coordinates: [ 0.854773020000000, 0.583333333333333, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 111 coordinates: [ 0.854773020000000, 0.916666666666667, 0.110487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 112 coordinates: [ 0.854773020000000, 0.250000000000000, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 113 coordinates: [ 0.854773020000000, 0.583333333333333, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 114 coordinates: [ 0.854773020000000, 0.916666666666667, 0.610487160000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 115 coordinates: [ 0.645226980000000, 0.250000000000000, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 116 coordinates: [ 0.645226980000000, 0.583333333333333, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 117 coordinates: [ 0.645226980000000, 0.916666666666667, 0.389512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 118 coordinates: [ 0.645226980000000, 0.250000000000000, 0.889512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 119 coordinates: [ 0.645226980000000, 0.583333333333333, 0.889512840000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 120 coordinates: [ 0.645226980000000, 0.916666666666667, 0.889512840000000 ] mass: 207.200000 reduced_to: 91born_effective_charge:- # 1 (O) - [ -2.710239340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.255715060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.908980110000000 ]- # 2 (O) - [ -2.710239340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.255715060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.908980110000000 ]- # 3 (F) - [ -1.504430740000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.625754300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.390144760000000 ]- # 4 (F) - [ -1.504430740000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.625754300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.390144760000000 ]- # 5 (Cl) - [ -1.749055140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.832862950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.726174220000000 ]- # 6 (Cl) - [ -1.749055140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.832862950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.726174220000000 ]- # 7 (Pb) - [ 2.981862610000000, 0.000000000000000, -0.231289060000000 ] - [ -0.000000000000000, 3.357166150000000, -0.000000000000000 ] - [ 0.119647870000000, -0.000000000000000, 3.012649540000000 ]- # 8 (Pb) - [ 2.981862610000000, 0.000000000000000, -0.231289060000000 ] - 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