# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fdcb3ef-3c6e-4f77-a674-e6e021e9ae1d/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 Rb2PbO3 / Cmc2_1 (36) / materials id 21489](https://mdr.nims.go.jp/datasets/4d7a797a-57aa-42fc-b414-ca65b5c375f1) ## 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: "Cmc2_1" number: 36 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.495640190000000, -3.691342285000000, 0.000000000000000 ] # a - [ 5.495640190000000, 3.691342285000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.061607480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.637943570000000, 0.362056430000000, 0.339345010000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.362056430000000, 0.637943570000000, 0.839345010000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.846757140000000, 0.894494180000000, 0.999321320000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.153242860000000, 0.105505820000000, 0.499321320000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.105505820000000, 0.153242860000000, 0.999321320000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.894494180000000, 0.846757140000000, 0.499321320000000 ] mass: 15.999400 - symbol: Rb # 7 coordinates: [ 0.481001410000000, 0.194803890000000, 0.730737470000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.194803890000000, 0.481001410000000, 0.230737470000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.518998590000000, 0.805196110000000, 0.230737470000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.805196110000000, 0.518998590000000, 0.730737470000000 ] mass: 85.467800 - symbol: Pb # 11 coordinates: [ 0.906574430000000, 0.093425570000000, 0.260537400000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.093425570000000, 0.906574430000000, 0.760537400000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.090981211053411, -0.135452082574889, 0.000000000000000 ] # a* - [ 0.090981211053411, 0.135452082574889, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164972740861142 ] # c*unit_cell: lattice: - [ 10.991280379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.382684570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.061607480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.362056430000000, 0.339345010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.637943570000000, 0.839345010000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.370625660000000, 0.523868520000000, 0.999321320000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.629374340000000, 0.476131480000000, 0.499321320000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.629374340000000, 0.523868520000000, 0.999321320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.370625660000000, 0.476131480000000, 0.499321320000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.862056430000000, 0.339345010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.137943570000000, 0.839345010000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.870625660000000, 0.023868520000000, 0.999321320000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.129374340000000, 0.976131480000000, 0.499321320000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.129374340000000, 0.023868520000000, 0.999321320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.870625660000000, 0.976131480000000, 0.499321320000000 ] mass: 15.999400 reduced_to: 6 - symbol: Rb # 13 coordinates: [ 0.837902650000000, 0.356901240000000, 0.730737470000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.837902650000000, 0.643098760000000, 0.230737470000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.162097350000000, 0.643098760000000, 0.230737470000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.162097350000000, 0.356901240000000, 0.730737470000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.337902650000000, 0.856901240000000, 0.730737470000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.337902650000000, 0.143098760000000, 0.230737470000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 19 coordinates: [ 0.662097350000000, 0.143098760000000, 0.230737470000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.662097350000000, 0.856901240000000, 0.730737470000000 ] mass: 85.467800 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.093425570000000, 0.260537400000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.906574430000000, 0.760537400000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.593425570000000, 0.260537400000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.406574430000000, 0.760537400000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 10.991280379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.765369140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.123214960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.181028215000000, 0.169672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.681028215000000, 0.169672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.181028215000000, 0.669672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.681028215000000, 0.669672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.318971785000000, 0.419672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.818971785000000, 0.419672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.318971785000000, 0.919672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.818971785000000, 0.919672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.370625660000000, 0.261934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.370625660000000, 0.761934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.370625660000000, 0.261934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.370625660000000, 0.761934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.629374340000000, 0.238065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.629374340000000, 0.738065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.629374340000000, 0.238065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.629374340000000, 0.738065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.629374340000000, 0.261934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.629374340000000, 0.761934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.629374340000000, 0.261934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.629374340000000, 0.761934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.370625660000000, 0.238065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.370625660000000, 0.738065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.370625660000000, 0.238065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.370625660000000, 0.738065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.431028215000000, 0.169672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.931028215000000, 0.169672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.431028215000000, 0.669672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.931028215000000, 0.669672505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.068971785000000, 0.419672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.568971785000000, 0.419672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.068971785000000, 0.919672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.568971785000000, 0.919672505000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 33 coordinates: [ 0.870625660000000, 0.011934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.870625660000000, 0.511934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.870625660000000, 0.011934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 36 coordinates: [ 0.870625660000000, 0.511934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 37 coordinates: [ 0.129374340000000, 0.488065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.129374340000000, 0.988065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.129374340000000, 0.488065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.129374340000000, 0.988065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.129374340000000, 0.011934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.129374340000000, 0.511934260000000, 0.499660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.129374340000000, 0.011934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.129374340000000, 0.511934260000000, 0.999660660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.870625660000000, 0.488065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.870625660000000, 0.988065740000000, 0.249660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.870625660000000, 0.488065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.870625660000000, 0.988065740000000, 0.749660660000000 ] mass: 15.999400 reduced_to: 21 - symbol: Rb # 49 coordinates: [ 0.837902650000000, 0.178450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.837902650000000, 0.678450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.837902650000000, 0.178450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.837902650000000, 0.678450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.837902650000000, 0.321549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.837902650000000, 0.821549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.837902650000000, 0.321549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.837902650000000, 0.821549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.162097350000000, 0.321549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.162097350000000, 0.821549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.162097350000000, 0.321549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.162097350000000, 0.821549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.162097350000000, 0.178450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.162097350000000, 0.678450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.162097350000000, 0.178450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.162097350000000, 0.678450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.337902650000000, 0.428450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 66 coordinates: [ 0.337902650000000, 0.928450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 67 coordinates: [ 0.337902650000000, 0.428450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 68 coordinates: [ 0.337902650000000, 0.928450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 69 coordinates: [ 0.337902650000000, 0.071549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 70 coordinates: [ 0.337902650000000, 0.571549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 71 coordinates: [ 0.337902650000000, 0.071549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 72 coordinates: [ 0.337902650000000, 0.571549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 73 coordinates: [ 0.662097350000000, 0.071549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 74 coordinates: [ 0.662097350000000, 0.571549380000000, 0.115368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 75 coordinates: [ 0.662097350000000, 0.071549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 76 coordinates: [ 0.662097350000000, 0.571549380000000, 0.615368735000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 77 coordinates: [ 0.662097350000000, 0.428450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 78 coordinates: [ 0.662097350000000, 0.928450620000000, 0.365368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 79 coordinates: [ 0.662097350000000, 0.428450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 80 coordinates: [ 0.662097350000000, 0.928450620000000, 0.865368735000000 ] mass: 85.467800 reduced_to: 61 - symbol: Pb # 81 coordinates: [ 0.000000000000000, 0.046712785000000, 0.130268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.546712785000000, 0.130268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.046712785000000, 0.630268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.000000000000000, 0.546712785000000, 0.630268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.453287215000000, 0.380268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.000000000000000, 0.953287215000000, 0.380268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.453287215000000, 0.880268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.953287215000000, 0.880268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.500000000000000, 0.296712785000000, 0.130268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.796712785000000, 0.130268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.500000000000000, 0.296712785000000, 0.630268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.796712785000000, 0.630268700000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.500000000000000, 0.203287215000000, 0.380268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.500000000000000, 0.703287215000000, 0.380268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.203287215000000, 0.880268700000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.500000000000000, 0.703287215000000, 0.880268700000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.406861320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.383878190000000, -0.134876110000000 ] - [ 0.000000000000000, 0.070168630000000, -1.634160600000000 ]- # 2 (O) - [ -1.406861320000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.383878190000000, 0.134876110000000 ] - [ -0.000000000000000, -0.070168630000000, -1.634160600000000 ]- # 3 (O) - [ -1.702237190000000, 0.111789130000000, -0.033568740000000 ] - [ 0.108896290000000, -1.495002130000000, -0.324113420000000 ] - [ -0.045181090000000, -0.504568720000000, -2.617397780000000 ]- # 4 (O) - [ -1.702237190000000, 0.111789130000000, 0.033568740000000 ] - [ 0.108896290000000, -1.495002130000000, 0.324113420000000 ] - [ 0.045181090000000, 0.504568720000000, -2.617397780000000 ]- # 5 (O) - [ -1.702237190000000, -0.111789130000000, 0.033568740000000 ] - [ -0.108896290000000, -1.495002130000000, -0.324113420000000 ] - [ 0.045181090000000, -0.504568720000000, -2.617397780000000 ]- # 6 (O) - [ -1.702237190000000, -0.111789130000000, -0.033568740000000 ] - [ -0.108896290000000, -1.495002130000000, 0.324113420000000 ] - [ -0.045181090000000, 0.504568720000000, -2.617397780000000 ]- # 7 (Rb) - [ 1.327004540000000, -0.166788840000000, -0.021336890000000 ] - [ -0.041019760000000, 1.275486640000000, 0.093741570000000 ] - [ -0.087324890000000, -0.019848600000000, 1.150372780000000 ]- # 8 (Rb) - [ 1.327004540000000, 0.166788840000000, -0.021336890000000 ] - [ 0.041019760000000, 1.275486640000000, -0.093741570000000 ] - [ -0.087324890000000, 0.019848600000000, 1.150372780000000 ]- # 9 (Rb) - [ 1.327004540000000, -0.166788840000000, 0.021336890000000 ] - [ -0.041019760000000, 1.275486640000000, -0.093741570000000 ] - [ 0.087324890000000, 0.019848600000000, 1.150372780000000 ]- # 10 (Rb) - [ 1.327004540000000, 0.166788840000000, 0.021336890000000 ] - [ 0.041019760000000, 1.275486640000000, 0.093741570000000 ] - [ 0.087324890000000, -0.019848600000000, 1.150372780000000 ]- # 11 (Pb) - [ 2.157326620000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.822909170000000, 0.111071550000000 ] - [ -0.000000000000000, -0.311717340000000, 4.568210600000000 ]- # 12 (Pb) - [ 2.157326620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.822909170000000, -0.111071550000000 ] - [ 0.000000000000000, 0.311717340000000, 4.568210600000000 ]dielectric_constant: - [ 3.404441890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.591642710000000, 0.000000000000000 ] - 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