# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c035e825-fd11-41e7-a72d-f9387e0697ae/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 PPbSe3 / P2_1/c (14) / materials id 20316](https://mdr.nims.go.jp/datasets/bb5ae0b9-dd89-4def-ad32-19ff8a310284) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.924495760000000, 0.000000000000000, -0.004241870000000 ] # a - [ 0.000000000000000, 7.592549720000000, 0.000000000000000 ] # b - [ -6.614849660000000, 0.000000000000000, 9.594498600000000 ] # c points: - symbol: P # 1 coordinates: [ 0.624100870000000, 0.608898750000000, 0.064354490000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.624100870000000, 0.891101250000000, 0.564354490000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.375899130000000, 0.391101250000000, 0.935645510000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.375899130000000, 0.108898750000000, 0.435645510000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.221346340000000, 0.207233270000000, 0.545448510000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.614359570000000, 0.189817740000000, 0.946153200000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.614359570000000, 0.310182260000000, 0.446153200000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.778653660000000, 0.707233270000000, 0.954551490000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.879396760000000, 0.496503140000000, 0.271740580000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.879396760000000, 0.003496860000000, 0.771740580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.385640430000000, 0.810182260000000, 0.053846800000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.778653660000000, 0.792766730000000, 0.454551490000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.120603240000000, 0.503496860000000, 0.728259420000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.385640430000000, 0.689817740000000, 0.553846800000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.120603240000000, 0.996503140000000, 0.228259420000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.221346340000000, 0.292766730000000, 0.045448510000000 ] mass: 78.960000 - symbol: Pb # 17 coordinates: [ 0.716716210000000, 0.110161740000000, 0.251469430000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.283283790000000, 0.610161740000000, 0.248530570000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.283283790000000, 0.889838260000000, 0.748530570000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.716716210000000, 0.389838260000000, 0.751469430000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.144475866211113, 0.000000000000000, 0.099607720458137 ] # a* - [ 0.000000000000000, 0.131708060780404, 0.000000000000000 ] # b* - [ 0.000063874921260, 0.000000000000000, 0.104270432954274 ] # c*unit_cell: lattice: - [ 6.924495760000000, 0.000000000000000, -0.004241870000000 ] # a - [ 0.000000000000000, 7.592549720000000, 0.000000000000000 ] # b - [ -6.614849660000000, 0.000000000000000, 9.594498600000000 ] # c points: - symbol: P # 1 coordinates: [ 0.624100870000000, 0.608898750000000, 0.064354490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.624100870000000, 0.891101250000000, 0.564354490000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.375899130000000, 0.391101250000000, 0.935645510000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.375899130000000, 0.108898750000000, 0.435645510000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.221346340000000, 0.207233270000000, 0.545448510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.614359570000000, 0.189817740000000, 0.946153200000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.614359570000000, 0.310182260000000, 0.446153200000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.778653660000000, 0.707233270000000, 0.954551490000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.879396760000000, 0.496503140000000, 0.271740580000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.879396760000000, 0.003496860000000, 0.771740580000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.385640430000000, 0.810182260000000, 0.053846800000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.778653660000000, 0.792766730000000, 0.454551490000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.120603240000000, 0.503496860000000, 0.728259420000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.385640430000000, 0.689817740000000, 0.553846800000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.120603240000000, 0.996503140000000, 0.228259420000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.221346340000000, 0.292766730000000, 0.045448510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.716716210000000, 0.110161740000000, 0.251469430000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.283283790000000, 0.610161740000000, 0.248530570000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.283283790000000, 0.889838260000000, 0.748530570000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.716716210000000, 0.389838260000000, 0.751469430000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 13.848991520000000, 0.000000000000000, -0.008483740000000 ] # a - [ 0.000000000000000, 15.185099440000000, 0.000000000000000 ] # b - [ -6.614849660000000, 0.000000000000000, 9.594498600000000 ] # c points: - symbol: P # 1 coordinates: [ 0.312050435000000, 0.304449375000000, 0.064354490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.812050435000000, 0.304449375000000, 0.064354490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.312050435000000, 0.804449375000000, 0.064354490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.812050435000000, 0.804449375000000, 0.064354490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.312050435000000, 0.445550625000000, 0.564354490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.812050435000000, 0.445550625000000, 0.564354490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.312050435000000, 0.945550625000000, 0.564354490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.812050435000000, 0.945550625000000, 0.564354490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.187949565000000, 0.195550625000000, 0.935645510000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.687949565000000, 0.195550625000000, 0.935645510000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.187949565000000, 0.695550625000000, 0.935645510000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.687949565000000, 0.695550625000000, 0.935645510000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.187949565000000, 0.054449375000000, 0.435645510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.687949565000000, 0.054449375000000, 0.435645510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.187949565000000, 0.554449375000000, 0.435645510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.687949565000000, 0.554449375000000, 0.435645510000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.110673170000000, 0.103616635000000, 0.545448510000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.610673170000000, 0.103616635000000, 0.545448510000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.110673170000000, 0.603616635000000, 0.545448510000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.610673170000000, 0.603616635000000, 0.545448510000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.307179785000000, 0.094908870000000, 0.946153200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.807179785000000, 0.094908870000000, 0.946153200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.307179785000000, 0.594908870000000, 0.946153200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.807179785000000, 0.594908870000000, 0.946153200000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.307179785000000, 0.155091130000000, 0.446153200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.807179785000000, 0.155091130000000, 0.446153200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.307179785000000, 0.655091130000000, 0.446153200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.807179785000000, 0.655091130000000, 0.446153200000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.389326830000000, 0.353616635000000, 0.954551490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.889326830000000, 0.353616635000000, 0.954551490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.389326830000000, 0.853616635000000, 0.954551490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.889326830000000, 0.853616635000000, 0.954551490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.439698380000000, 0.248251570000000, 0.271740580000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.939698380000000, 0.248251570000000, 0.271740580000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.439698380000000, 0.748251570000000, 0.271740580000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.939698380000000, 0.748251570000000, 0.271740580000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.439698380000000, 0.001748430000000, 0.771740580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.939698380000000, 0.001748430000000, 0.771740580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.439698380000000, 0.501748430000000, 0.771740580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.939698380000000, 0.501748430000000, 0.771740580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.192820215000000, 0.405091130000000, 0.053846800000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.692820215000000, 0.405091130000000, 0.053846800000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.192820215000000, 0.905091130000000, 0.053846800000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.692820215000000, 0.905091130000000, 0.053846800000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.389326830000000, 0.396383365000000, 0.454551490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.889326830000000, 0.396383365000000, 0.454551490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.389326830000000, 0.896383365000000, 0.454551490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.889326830000000, 0.896383365000000, 0.454551490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.060301620000000, 0.251748430000000, 0.728259420000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.560301620000000, 0.251748430000000, 0.728259420000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.060301620000000, 0.751748430000000, 0.728259420000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.560301620000000, 0.751748430000000, 0.728259420000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.192820215000000, 0.344908870000000, 0.553846800000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.692820215000000, 0.344908870000000, 0.553846800000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.192820215000000, 0.844908870000000, 0.553846800000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.692820215000000, 0.844908870000000, 0.553846800000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.060301620000000, 0.498251570000000, 0.228259420000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.560301620000000, 0.498251570000000, 0.228259420000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.060301620000000, 0.998251570000000, 0.228259420000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.560301620000000, 0.998251570000000, 0.228259420000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.110673170000000, 0.146383365000000, 0.045448510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.610673170000000, 0.146383365000000, 0.045448510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.110673170000000, 0.646383365000000, 0.045448510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.610673170000000, 0.646383365000000, 0.045448510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.358358105000000, 0.055080870000000, 0.251469430000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.858358105000000, 0.055080870000000, 0.251469430000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.358358105000000, 0.555080870000000, 0.251469430000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.858358105000000, 0.555080870000000, 0.251469430000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.141641895000000, 0.305080870000000, 0.248530570000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.641641895000000, 0.305080870000000, 0.248530570000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.141641895000000, 0.805080870000000, 0.248530570000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.641641895000000, 0.805080870000000, 0.248530570000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.141641895000000, 0.444919130000000, 0.748530570000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.641641895000000, 0.444919130000000, 0.748530570000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.141641895000000, 0.944919130000000, 0.748530570000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.641641895000000, 0.944919130000000, 0.748530570000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.358358105000000, 0.194919130000000, 0.751469430000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.858358105000000, 0.194919130000000, 0.751469430000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.358358105000000, 0.694919130000000, 0.751469430000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.858358105000000, 0.694919130000000, 0.751469430000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 1.852018430000000, -0.581303610000000, 0.155571860000000 ] - [ -1.051757260000000, 1.556234300000000, -0.669947430000000 ] - [ -0.457697400000000, -0.335910110000000, 1.846699320000000 ]- # 2 (P) - [ 1.852018430000000, 0.581303610000000, 0.155571860000000 ] - [ 1.051757260000000, 1.556234300000000, 0.669947430000000 ] - [ -0.457697400000000, 0.335910110000000, 1.846699320000000 ]- # 3 (P) - [ 1.852018430000000, -0.581303610000000, 0.155571860000000 ] - [ -1.051757260000000, 1.556234300000000, -0.669947430000000 ] - [ -0.457697400000000, -0.335910110000000, 1.846699320000000 ]- # 4 (P) - [ 1.852018430000000, 0.581303610000000, 0.155571860000000 ] - [ 1.051757260000000, 1.556234300000000, 0.669947430000000 ] - [ -0.457697400000000, 0.335910110000000, 1.846699320000000 ]- # 5 (Se) - [ -2.110461030000000, -0.701857650000000, -0.469842610000000 ] - [ -0.612620850000000, -1.516007600000000, 0.300971970000000 ] - [ -0.290465940000000, 0.295069290000000, -2.596765540000000 ]- # 6 (Se) - [ -1.812743290000000, -0.027239820000000, 0.710615990000000 ] - [ 0.444890970000000, -2.497646510000000, -0.115946070000000 ] - [ 0.811648540000000, -0.119335870000000, -2.006968480000000 ]- # 7 (Se) - [ -1.812743290000000, 0.027239820000000, 0.710615990000000 ] - [ -0.444890970000000, -2.497646510000000, 0.115946070000000 ] - [ 0.811648540000000, 0.119335870000000, -2.006968480000000 ]- # 8 (Se) - [ -2.110461030000000, 0.701857650000000, -0.469842610000000 ] - [ 0.612620850000000, -1.516007600000000, -0.300971970000000 ] - [ -0.290465940000000, -0.295069290000000, -2.596765540000000 ]- # 9 (Se) - [ -2.161358900000000, -0.479896950000000, -0.045063220000000 ] - [ -0.599496320000000, -1.834118320000000, 0.189469030000000 ] - [ -0.102698330000000, 0.174202720000000, -1.749205750000000 ]- # 10 (Se) - [ -2.161358900000000, 0.479896950000000, -0.045063220000000 ] - [ 0.599496320000000, -1.834118320000000, -0.189469030000000 ] - [ -0.102698330000000, -0.174202720000000, -1.749205750000000 ]- # 11 (Se) - [ -1.812743290000000, -0.027239820000000, 0.710615990000000 ] - [ 0.444890970000000, -2.497646510000000, -0.115946070000000 ] - [ 0.811648540000000, -0.119335870000000, -2.006968480000000 ]- # 12 (Se) - [ -2.110461030000000, -0.701857650000000, -0.469842610000000 ] - [ -0.612620850000000, -1.516007600000000, 0.300971970000000 ] - [ -0.290465940000000, 0.295069290000000, -2.596765540000000 ]- # 13 (Se) - [ -2.161358900000000, -0.479896950000000, -0.045063220000000 ] - [ -0.599496320000000, -1.834118320000000, 0.189469030000000 ] - [ -0.102698330000000, 0.174202720000000, -1.749205750000000 ]- # 14 (Se) - [ -1.812743290000000, 0.027239820000000, 0.710615990000000 ] - [ -0.444890970000000, -2.497646510000000, 0.115946070000000 ] - [ 0.811648540000000, 0.119335870000000, -2.006968480000000 ]- # 15 (Se) - [ -2.161358900000000, 0.479896950000000, -0.045063220000000 ] - [ 0.599496320000000, -1.834118320000000, -0.189469030000000 ] - [ -0.102698330000000, -0.174202720000000, -1.749205750000000 ]- # 16 (Se) - [ -2.110461030000000, 0.701857650000000, -0.469842610000000 ] - [ 0.612620850000000, -1.516007600000000, -0.300971970000000 ] - [ -0.290465940000000, -0.295069290000000, -2.596765540000000 ]- # 17 (Pb) - [ 4.232544780000000, 0.012286620000000, -0.351282020000000 ] - [ -0.056038810000000, 4.291538140000000, -0.043479780000000 ] - [ 0.039213120000000, -0.500043540000000, 4.506240440000000 ]- # 18 (Pb) - [ 4.232544780000000, -0.012286620000000, -0.351282020000000 ] - [ 0.056038810000000, 4.291538140000000, 0.043479780000000 ] - [ 0.039213120000000, 0.500043540000000, 4.506240440000000 ]- # 19 (Pb) - [ 4.232544780000000, 0.012286620000000, -0.351282020000000 ] - [ -0.056038810000000, 4.291538140000000, -0.043479780000000 ] - [ 0.039213120000000, -0.500043540000000, 4.506240440000000 ]- # 20 (Pb) - [ 4.232544780000000, -0.012286620000000, -0.351282020000000 ] - [ 0.056038810000000, 4.291538140000000, 0.043479780000000 ] - [ 0.039213120000000, 0.500043540000000, 4.506240440000000 ]dielectric_constant: - [ 11.240488060000001, 0.000000000000000, -0.016377840000000 ] - 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