# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c87a9cff-58d5-41a8-b44e-b116e6158b4b/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 SrPbO3 / Pnma (62) / materials id 20489](https://mdr.nims.go.jp/datasets/ade58e71-f586-4ae6-918a-f488a4b807bf) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.023280610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.345196980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.866207430000000 ] # c points: - symbol: O # 1 coordinates: [ 0.296149700000000, 0.553857110000000, 0.200449510000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.203850300000000, 0.446142890000000, 0.700449510000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.796149700000000, 0.946142890000000, 0.299550490000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.703850300000000, 0.053857110000000, 0.799550490000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.703850300000000, 0.446142890000000, 0.799550490000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.796149700000000, 0.553857110000000, 0.299550490000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.203850300000000, 0.053857110000000, 0.700449510000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.296149700000000, 0.946142890000000, 0.200449510000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.040052170000000, 0.250000000000000, 0.102067550000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.459947830000000, 0.750000000000000, 0.602067550000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.540052170000000, 0.250000000000000, 0.397932450000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.959947830000000, 0.750000000000000, 0.897932450000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.448330270000000, 0.250000000000000, 0.985850300000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.051669730000000, 0.750000000000000, 0.485850300000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.948330270000000, 0.250000000000000, 0.514149700000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.551669730000000, 0.750000000000000, 0.014149700000000 ] mass: 87.620000 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.166022482555399, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.119829406351532, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170467889506594 ] # c*unit_cell: lattice: - [ 6.023280610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.345196980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.866207430000000 ] # c points: - symbol: O # 1 coordinates: [ 0.296149700000000, 0.553857110000000, 0.200449510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.203850300000000, 0.446142890000000, 0.700449510000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.796149700000000, 0.946142890000000, 0.299550490000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.703850300000000, 0.053857110000000, 0.799550490000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.703850300000000, 0.446142890000000, 0.799550490000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.796149700000000, 0.553857110000000, 0.299550490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.203850300000000, 0.053857110000000, 0.700449510000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.296149700000000, 0.946142890000000, 0.200449510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.040052170000000, 0.250000000000000, 0.102067550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.459947830000000, 0.750000000000000, 0.602067550000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.540052170000000, 0.250000000000000, 0.397932450000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.959947830000000, 0.750000000000000, 0.897932450000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.448330270000000, 0.250000000000000, 0.985850300000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.051669730000000, 0.750000000000000, 0.485850300000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.948330270000000, 0.250000000000000, 0.514149700000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.551669730000000, 0.750000000000000, 0.014149700000000 ] mass: 87.620000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 12.046561219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.345196980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.732414860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.148074850000000, 0.553857110000000, 0.100224755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.648074850000000, 0.553857110000000, 0.100224755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.148074850000000, 0.553857110000000, 0.600224755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.648074850000000, 0.553857110000000, 0.600224755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.101925150000000, 0.446142890000000, 0.350224755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.601925150000000, 0.446142890000000, 0.350224755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.101925150000000, 0.446142890000000, 0.850224755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.601925150000000, 0.446142890000000, 0.850224755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.398074850000000, 0.946142890000000, 0.149775245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.898074850000000, 0.946142890000000, 0.149775245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.398074850000000, 0.946142890000000, 0.649775245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.898074850000000, 0.946142890000000, 0.649775245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.351925150000000, 0.053857110000000, 0.399775245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.851925150000000, 0.053857110000000, 0.399775245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.351925150000000, 0.053857110000000, 0.899775245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.851925150000000, 0.053857110000000, 0.899775245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.351925150000000, 0.446142890000000, 0.399775245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.851925150000000, 0.446142890000000, 0.399775245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.351925150000000, 0.446142890000000, 0.899775245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.851925150000000, 0.446142890000000, 0.899775245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.398074850000000, 0.553857110000000, 0.149775245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.898074850000000, 0.553857110000000, 0.149775245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.398074850000000, 0.553857110000000, 0.649775245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.898074850000000, 0.553857110000000, 0.649775245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.101925150000000, 0.053857110000000, 0.350224755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.601925150000000, 0.053857110000000, 0.350224755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.101925150000000, 0.053857110000000, 0.850224755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.601925150000000, 0.053857110000000, 0.850224755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.148074850000000, 0.946142890000000, 0.100224755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.648074850000000, 0.946142890000000, 0.100224755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.148074850000000, 0.946142890000000, 0.600224755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.648074850000000, 0.946142890000000, 0.600224755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.020026085000000, 0.250000000000000, 0.051033775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.520026085000000, 0.250000000000000, 0.051033775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.020026085000000, 0.250000000000000, 0.551033775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.520026085000000, 0.250000000000000, 0.551033775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.229973915000000, 0.750000000000000, 0.301033775000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.729973915000000, 0.750000000000000, 0.301033775000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.229973915000000, 0.750000000000000, 0.801033775000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.729973915000000, 0.750000000000000, 0.801033775000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.270026085000000, 0.250000000000000, 0.198966225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.770026085000000, 0.250000000000000, 0.198966225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.270026085000000, 0.250000000000000, 0.698966225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.770026085000000, 0.250000000000000, 0.698966225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.479973915000000, 0.750000000000000, 0.448966225000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.979973915000000, 0.750000000000000, 0.448966225000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.479973915000000, 0.750000000000000, 0.948966225000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.979973915000000, 0.750000000000000, 0.948966225000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.224165135000000, 0.250000000000000, 0.492925150000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.724165135000000, 0.250000000000000, 0.492925150000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.224165135000000, 0.250000000000000, 0.992925150000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.724165135000000, 0.250000000000000, 0.992925150000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.025834865000000, 0.750000000000000, 0.242925150000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.525834865000000, 0.750000000000000, 0.242925150000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.025834865000000, 0.750000000000000, 0.742925150000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.525834865000000, 0.750000000000000, 0.742925150000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.474165135000000, 0.250000000000000, 0.257074850000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.974165135000000, 0.250000000000000, 0.257074850000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.474165135000000, 0.250000000000000, 0.757074850000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.974165135000000, 0.250000000000000, 0.757074850000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.275834865000000, 0.750000000000000, 0.007074850000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.775834865000000, 0.750000000000000, 0.007074850000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.275834865000000, 0.750000000000000, 0.507074850000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.775834865000000, 0.750000000000000, 0.507074850000000 ] mass: 87.620000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.735967500000000, -0.175918510000000, -0.743451430000000 ] - [ -0.160667780000000, -1.837685390000000, 0.049925260000000 ] - [ -0.708316930000000, -0.009106320000000, -2.465044280000000 ]- # 2 (O) - [ -2.735967500000000, -0.175918510000000, 0.743451430000000 ] - [ -0.160667780000000, -1.837685390000000, -0.049925260000000 ] - [ 0.708316930000000, 0.009106320000000, -2.465044280000000 ]- # 3 (O) - [ -2.735967500000000, 0.175918510000000, 0.743451430000000 ] - [ 0.160667780000000, -1.837685390000000, 0.049925260000000 ] - [ 0.708316930000000, -0.009106320000000, -2.465044280000000 ]- # 4 (O) - [ -2.735967500000000, 0.175918510000000, -0.743451430000000 ] - [ 0.160667780000000, -1.837685390000000, -0.049925260000000 ] - [ -0.708316930000000, 0.009106320000000, -2.465044280000000 ]- # 5 (O) - [ -2.735967500000000, -0.175918510000000, -0.743451430000000 ] - [ -0.160667780000000, -1.837685390000000, 0.049925260000000 ] - [ -0.708316930000000, -0.009106320000000, -2.465044280000000 ]- # 6 (O) - [ -2.735967500000000, -0.175918510000000, 0.743451430000000 ] - [ -0.160667780000000, -1.837685390000000, -0.049925260000000 ] - [ 0.708316930000000, 0.009106320000000, -2.465044280000000 ]- # 7 (O) - [ -2.735967500000000, 0.175918510000000, 0.743451430000000 ] - [ 0.160667780000000, -1.837685390000000, 0.049925260000000 ] - [ 0.708316930000000, -0.009106320000000, -2.465044280000000 ]- # 8 (O) - [ -2.735967500000000, 0.175918510000000, -0.743451430000000 ] - [ 0.160667780000000, -1.837685390000000, -0.049925260000000 ] - [ -0.708316930000000, 0.009106320000000, -2.465044280000000 ]- # 9 (O) - [ -1.741961630000000, 0.000000000000000, 0.231999910000000 ] - [ 0.000000000000000, -3.202589580000000, 0.000000000000000 ] - [ 0.023799200000000, 0.000000000000000, -2.055527410000000 ]- # 10 (O) - [ -1.741961630000000, 0.000000000000000, -0.231999910000000 ] - [ 0.000000000000000, -3.202589580000000, 0.000000000000000 ] - [ -0.023799200000000, 0.000000000000000, -2.055527410000000 ]- # 11 (O) - [ -1.741961630000000, 0.000000000000000, -0.231999910000000 ] - [ 0.000000000000000, -3.202589580000000, 0.000000000000000 ] - [ -0.023799200000000, 0.000000000000000, -2.055527410000000 ]- # 12 (O) - [ -1.741961630000000, 0.000000000000000, 0.231999910000000 ] - [ 0.000000000000000, -3.202589580000000, 0.000000000000000 ] - [ 0.023799200000000, 0.000000000000000, -2.055527410000000 ]- # 13 (Sr) - [ 2.559959740000000, 0.000000000000000, -0.422352580000000 ] - [ 0.000000000000000, 2.411823990000000, 0.000000000000000 ] - [ -0.122915390000000, 0.000000000000000, 2.521970200000000 ]- # 14 (Sr) - [ 2.559959740000000, 0.000000000000000, 0.422352580000000 ] - [ 0.000000000000000, 2.411823990000000, 0.000000000000000 ] - [ 0.122915390000000, 0.000000000000000, 2.521970200000000 ]- # 15 (Sr) - [ 2.559959740000000, 0.000000000000000, 0.422352580000000 ] - [ 0.000000000000000, 2.411823990000000, 0.000000000000000 ] - [ 0.122915390000000, 0.000000000000000, 2.521970200000000 ]- # 16 (Sr) - [ 2.559959740000000, 0.000000000000000, -0.422352580000000 ] - [ 0.000000000000000, 2.411823990000000, 0.000000000000000 ] - [ -0.122915390000000, 0.000000000000000, 2.521970200000000 ]- # 17 (Pb) - [ 4.653936890000000, -0.079129730000000, -0.789437720000000 ] - [ 0.286633610000000, 4.466136380000000, 1.014557320000000 ] - [ 0.613557340000000, -1.106879990000000, 4.463645760000000 ]- # 18 (Pb) - [ 4.653936890000000, -0.079129730000000, 0.789437720000000 ] - [ 0.286633610000000, 4.466136380000000, -1.014557320000000 ] - [ -0.613557340000000, 1.106879990000000, 4.463645760000000 ]- # 19 (Pb) - [ 4.653936890000000, 0.079129730000000, 0.789437720000000 ] - [ -0.286633610000000, 4.466136380000000, 1.014557320000000 ] - [ -0.613557340000000, -1.106879990000000, 4.463645760000000 ]- # 20 (Pb) - [ 4.653936890000000, 0.079129730000000, -0.789437720000000 ] - [ -0.286633610000000, 4.466136380000000, -1.014557320000000 ] - [ 0.613557340000000, 1.106879990000000, 4.463645760000000 ]dielectric_constant: - [ 6.894309860000000, 0.000000000000000, 0.000000000000000 ] - 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