# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6be733d3-39ae-4426-8ce1-e86cae9171e1/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 Pb3SO6 / P2_1/m (11) / materials id 22023](https://mdr.nims.go.jp/datasets/d3ed1540-b0eb-4e79-a903-3432b293e67a) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.145207820000000, 0.000000000000000, 0.033838220000000 ] # a - [ 0.000000000000000, 5.758846030000000, 0.000000000000000 ] # b - [ -1.923310210000000, 0.000000000000000, 7.913276920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179437130000000, 0.500019700000000, 0.620418230000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.820562870000000, 0.000019700000000, 0.379581770000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.820562870000000, 0.499980300000000, 0.379581770000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.179437130000000, 0.999980300000000, 0.620418230000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.820001790000000, 0.750000000000000, 0.723132090000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.179998210000000, 0.250000000000000, 0.276867910000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.840958470000000, 0.750000000000000, 0.025518250000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.159041530000000, 0.250000000000000, 0.974481750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.420917490000000, 0.459132020000000, 0.163423080000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.579082510000000, 0.959132020000000, 0.836576920000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.579082510000000, 0.540867980000000, 0.836576920000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.420917490000000, 0.040867980000000, 0.163423080000000 ] mass: 15.999400 - symbol: S # 13 coordinates: [ 0.706920980000000, 0.750000000000000, 0.858418780000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.293079020000000, 0.250000000000000, 0.141581220000000 ] mass: 32.065000 - symbol: Pb # 15 coordinates: [ 0.236260850000000, 0.750000000000000, 0.845490840000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.763739150000000, 0.250000000000000, 0.154509160000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.600695140000000, 0.750000000000000, 0.415803250000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.399304860000000, 0.250000000000000, 0.584196750000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.080174900000000, 0.750000000000000, 0.376086810000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.919825100000000, 0.250000000000000, 0.623913190000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.139793036286696, 0.000000000000000, 0.033976489979464 ] # a* - [ 0.000000000000000, 0.173645899680357, 0.000000000000000 ] # b* - [ -0.000597773534802, 0.000000000000000, 0.126224610380152 ] # c*unit_cell: lattice: - [ 7.145207820000000, 0.000000000000000, 0.033838220000000 ] # a - [ 0.000000000000000, 5.758846030000000, 0.000000000000000 ] # b - [ -1.923310210000000, 0.000000000000000, 7.913276920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179437130000000, 0.500019700000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.820562870000000, 0.000019700000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.820562870000000, 0.499980300000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.179437130000000, 0.999980300000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.820001790000000, 0.750000000000000, 0.723132090000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.179998210000000, 0.250000000000000, 0.276867910000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.840958470000000, 0.750000000000000, 0.025518250000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.159041530000000, 0.250000000000000, 0.974481750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.420917490000000, 0.459132020000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.579082510000000, 0.959132020000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.579082510000000, 0.540867980000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.420917490000000, 0.040867980000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.706920980000000, 0.750000000000000, 0.858418780000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.293079020000000, 0.250000000000000, 0.141581220000000 ] mass: 32.065000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.236260850000000, 0.750000000000000, 0.845490840000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.763739150000000, 0.250000000000000, 0.154509160000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.600695140000000, 0.750000000000000, 0.415803250000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.399304860000000, 0.250000000000000, 0.584196750000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.080174900000000, 0.750000000000000, 0.376086810000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.919825100000000, 0.250000000000000, 0.623913190000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 14.290415640000001, 0.000000000000000, 0.067676440000000 ] # a - [ 0.000000000000000, 11.517692060000000, 0.000000000000000 ] # b - [ -1.923310210000000, 0.000000000000000, 7.913276920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.089718565000000, 0.250009850000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.589718565000000, 0.250009850000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.089718565000000, 0.750009850000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.589718565000000, 0.750009850000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.410281435000000, 0.000009850000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.910281435000000, 0.000009850000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.410281435000000, 0.500009850000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.910281435000000, 0.500009850000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.410281435000000, 0.249990150000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.910281435000000, 0.249990150000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.410281435000000, 0.749990150000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.910281435000000, 0.749990150000000, 0.379581770000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.089718565000000, 0.499990150000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.589718565000000, 0.499990150000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.089718565000000, 0.999990150000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.589718565000000, 0.999990150000000, 0.620418230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.410000895000000, 0.375000000000000, 0.723132090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.910000895000000, 0.375000000000000, 0.723132090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.410000895000000, 0.875000000000000, 0.723132090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.910000895000000, 0.875000000000000, 0.723132090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.089999105000000, 0.125000000000000, 0.276867910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.589999105000000, 0.125000000000000, 0.276867910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.089999105000000, 0.625000000000000, 0.276867910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.589999105000000, 0.625000000000000, 0.276867910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.420479235000000, 0.375000000000000, 0.025518250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.920479235000000, 0.375000000000000, 0.025518250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.420479235000000, 0.875000000000000, 0.025518250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.920479235000000, 0.875000000000000, 0.025518250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.079520765000000, 0.125000000000000, 0.974481750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.579520765000000, 0.125000000000000, 0.974481750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.079520765000000, 0.625000000000000, 0.974481750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.579520765000000, 0.625000000000000, 0.974481750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.210458745000000, 0.229566010000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.710458745000000, 0.229566010000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.210458745000000, 0.729566010000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.710458745000000, 0.729566010000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.289541255000000, 0.479566010000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.789541255000000, 0.479566010000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.289541255000000, 0.979566010000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.789541255000000, 0.979566010000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.289541255000000, 0.270433990000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.789541255000000, 0.270433990000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.289541255000000, 0.770433990000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.789541255000000, 0.770433990000000, 0.836576920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.210458745000000, 0.020433990000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.710458745000000, 0.020433990000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.210458745000000, 0.520433990000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.710458745000000, 0.520433990000000, 0.163423080000000 ] mass: 15.999400 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.353460490000000, 0.375000000000000, 0.858418780000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.853460490000000, 0.375000000000000, 0.858418780000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.353460490000000, 0.875000000000000, 0.858418780000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.853460490000000, 0.875000000000000, 0.858418780000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.146539510000000, 0.125000000000000, 0.141581220000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.646539510000000, 0.125000000000000, 0.141581220000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.146539510000000, 0.625000000000000, 0.141581220000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.646539510000000, 0.625000000000000, 0.141581220000000 ] mass: 32.065000 reduced_to: 53 - symbol: Pb # 57 coordinates: [ 0.118130425000000, 0.375000000000000, 0.845490840000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 58 coordinates: [ 0.618130425000000, 0.375000000000000, 0.845490840000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 59 coordinates: [ 0.118130425000000, 0.875000000000000, 0.845490840000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 60 coordinates: [ 0.618130425000000, 0.875000000000000, 0.845490840000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 61 coordinates: [ 0.381869575000000, 0.125000000000000, 0.154509160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.881869575000000, 0.125000000000000, 0.154509160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.381869575000000, 0.625000000000000, 0.154509160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.881869575000000, 0.625000000000000, 0.154509160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.300347570000000, 0.375000000000000, 0.415803250000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.800347570000000, 0.375000000000000, 0.415803250000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.300347570000000, 0.875000000000000, 0.415803250000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.800347570000000, 0.875000000000000, 0.415803250000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.199652430000000, 0.125000000000000, 0.584196750000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.699652430000000, 0.125000000000000, 0.584196750000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.199652430000000, 0.625000000000000, 0.584196750000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.699652430000000, 0.625000000000000, 0.584196750000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.040087450000000, 0.375000000000000, 0.376086810000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.540087450000000, 0.375000000000000, 0.376086810000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.040087450000000, 0.875000000000000, 0.376086810000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.540087450000000, 0.875000000000000, 0.376086810000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.459912550000000, 0.125000000000000, 0.623913190000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.959912550000000, 0.125000000000000, 0.623913190000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.459912550000000, 0.625000000000000, 0.623913190000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.959912550000000, 0.625000000000000, 0.623913190000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.668724300000000, 0.233702120000000, -0.048151810000000 ] - [ 0.354952630000000, -3.218531380000000, -0.312609460000000 ] - [ 0.032102080000000, -0.312245110000000, -1.941843000000000 ]- # 2 (O) - [ -2.668724300000000, -0.233702120000000, -0.048151810000000 ] - [ -0.354952630000000, -3.218531380000000, 0.312609460000000 ] - [ 0.032102080000000, 0.312245110000000, -1.941843000000000 ]- # 3 (O) - [ -2.668724300000000, 0.233702120000000, -0.048151810000000 ] - [ 0.354952630000000, -3.218531380000000, -0.312609460000000 ] - [ 0.032102080000000, -0.312245110000000, -1.941843000000000 ]- # 4 (O) - [ -2.668724300000000, -0.233702120000000, -0.048151810000000 ] - [ -0.354952630000000, -3.218531380000000, 0.312609460000000 ] - [ 0.032102080000000, 0.312245110000000, -1.941843000000000 ]- # 5 (O) - [ -2.304725380000000, 0.000000000000000, 0.643552940000000 ] - [ 0.000000000000000, -1.225827780000000, 0.000000000000000 ] - [ 0.686988410000000, 0.000000000000000, -2.452862810000000 ]- # 6 (O) - [ -2.304725380000000, 0.000000000000000, 0.643552940000000 ] - [ 0.000000000000000, -1.225827780000000, 0.000000000000000 ] - [ 0.686988410000000, 0.000000000000000, -2.452862810000000 ]- # 7 (O) - [ -1.314350160000000, 0.000000000000000, -0.451964850000000 ] - [ 0.000000000000000, -1.316571200000000, 0.000000000000000 ] - [ -0.584076070000000, 0.000000000000000, -2.778936660000000 ]- # 8 (O) - [ -1.314350160000000, 0.000000000000000, -0.451964850000000 ] - [ 0.000000000000000, -1.316571200000000, 0.000000000000000 ] - [ -0.584076070000000, 0.000000000000000, -2.778936660000000 ]- # 9 (O) - [ -2.033494930000000, -0.662241300000000, -0.174711150000000 ] - [ -0.578484130000000, -2.211325820000000, -0.288614060000000 ] - [ -0.372621470000000, -0.246935580000000, -1.458408810000000 ]- # 10 (O) - [ -2.033494930000000, 0.662241300000000, -0.174711150000000 ] - [ 0.578484130000000, -2.211325820000000, 0.288614060000000 ] - [ -0.372621470000000, 0.246935580000000, -1.458408810000000 ]- # 11 (O) - [ -2.033494930000000, -0.662241300000000, -0.174711150000000 ] - [ -0.578484130000000, -2.211325820000000, -0.288614060000000 ] - [ -0.372621470000000, -0.246935580000000, -1.458408810000000 ]- # 12 (O) - [ -2.033494930000000, 0.662241300000000, -0.174711150000000 ] - [ 0.578484130000000, -2.211325820000000, 0.288614060000000 ] - [ -0.372621470000000, 0.246935580000000, -1.458408810000000 ]- # 13 (S) - [ 4.121470960000000, 0.000000000000000, -0.610118040000000 ] - [ 0.000000000000000, 3.546460880000000, 0.000000000000000 ] - [ -0.160042530000000, 0.000000000000000, 4.173137040000000 ]- # 14 (S) - [ 4.121470960000000, 0.000000000000000, -0.610118040000000 ] - [ 0.000000000000000, 3.546460880000000, 0.000000000000000 ] - [ -0.160042530000000, 0.000000000000000, 4.173137040000000 ]- # 15 (Pb) - [ 2.529744280000000, 0.000000000000000, 0.157643590000000 ] - [ 0.000000000000000, 3.269983910000000, 0.000000000000000 ] - [ 0.215913350000000, 0.000000000000000, 3.463820350000000 ]- # 16 (Pb) - [ 2.529744280000000, 0.000000000000000, 0.157643590000000 ] - [ 0.000000000000000, 3.269983910000000, 0.000000000000000 ] - [ 0.215913350000000, 0.000000000000000, 3.463820350000000 ]- # 17 (Pb) - [ 3.390936750000000, 0.000000000000000, 0.211165800000000 ] - [ 0.000000000000000, 3.232980880000000, 0.000000000000000 ] - [ 0.153836900000000, 0.000000000000000, 2.078371940000000 ]- # 18 (Pb) - [ 3.390936750000000, 0.000000000000000, 0.211165800000000 ] - [ 0.000000000000000, 3.232980880000000, 0.000000000000000 ] - [ 0.153836900000000, 0.000000000000000, 2.078371940000000 ]- # 19 (Pb) - [ 2.981362020000000, 0.000000000000000, 0.495446500000000 ] - [ 0.000000000000000, 3.352687710000000, 0.000000000000000 ] - [ 0.368418750000000, 0.000000000000000, 2.316973790000000 ]- # 20 (Pb) - [ 2.981362020000000, 0.000000000000000, 0.495446500000000 ] - [ 0.000000000000000, 3.352687710000000, 0.000000000000000 ] - [ 0.368418750000000, 0.000000000000000, 2.316973790000000 ]dielectric_constant: - [ 4.885432130000000, 0.000000000000000, 0.077640060000000 ] - 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