# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfc0b007-138c-43d5-ad8f-f9692643cd2e/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 Sr4Cu2O7 / P2_1/c (14) / materials id 766217](https://mdr.nims.go.jp/datasets/8297dfde-640a-4947-92b8-b2a831a615dc) ## 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: - [ 6.680998980000000, 0.000000000000000, 0.007976890000000 ] # a - [ 0.000000000000000, 5.411079820000000, 0.000000000000000 ] # b - [ -4.310471300000000, 0.000000000000000, 9.784963250000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.711884350000000, 0.233706590000000, 0.559612440000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.288166880000000, 0.276020600000000, 0.204701960000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.711884350000000, 0.266293410000000, 0.059612440000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.711833120000000, 0.776020600000000, 0.295298040000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.288115650000000, 0.766293410000000, 0.440387560000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.288166880000000, 0.223979400000000, 0.704701960000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.711833120000000, 0.723979400000000, 0.795298040000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.288115650000000, 0.733706590000000, 0.940387560000000 ] mass: 87.620000 - symbol: Cu # 9 coordinates: [ 0.000555250000000, 0.257164350000000, 0.382211790000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.999444750000000, 0.742835650000000, 0.617788210000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.000555250000000, 0.242835650000000, 0.882211790000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.999444750000000, 0.757164350000000, 0.117788210000000 ] mass: 63.546000 - symbol: O # 13 coordinates: [ 0.690275510000000, 0.274808780000000, 0.309957940000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.310877510000000, 0.265722220000000, 0.464572150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000573330000000, 0.510452810000000, 0.272527340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.999426670000000, 0.010452810000000, 0.227472660000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.689122490000000, 0.734277780000000, 0.535427850000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.999426670000000, 0.489547190000000, 0.727472660000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.309724490000000, 0.774808780000000, 0.190042060000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.310877510000000, 0.234277780000000, 0.964572150000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.690275510000000, 0.225191220000000, 0.809957940000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.689122490000000, 0.765722220000000, 0.035427850000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.309724490000000, 0.725191220000000, 0.690042060000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.000573330000000, 0.989547190000000, 0.772527340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.149599530456907, 0.000000000000000, 0.065901574288281 ] # a* - [ 0.000000000000000, 0.184805996818580, 0.000000000000000 ] # b* - [ -0.000121956410874, 0.000000000000000, 0.102143900273828 ] # c*unit_cell: lattice: - [ 6.680998980000000, 0.000000000000000, 0.007976890000000 ] # a - [ 0.000000000000000, 5.411079820000000, 0.000000000000000 ] # b - [ -4.310471300000000, 0.000000000000000, 9.784963250000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.711884350000000, 0.233706590000000, 0.559612440000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.288166880000000, 0.276020600000000, 0.204701960000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.711884350000000, 0.266293410000000, 0.059612440000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.711833120000000, 0.776020600000000, 0.295298040000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.288115650000000, 0.766293410000000, 0.440387560000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.288166880000000, 0.223979400000000, 0.704701960000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.711833120000000, 0.723979400000000, 0.795298040000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.288115650000000, 0.733706590000000, 0.940387560000000 ] mass: 87.620000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000555250000000, 0.257164350000000, 0.382211790000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.999444750000000, 0.742835650000000, 0.617788210000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000555250000000, 0.242835650000000, 0.882211790000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.999444750000000, 0.757164350000000, 0.117788210000000 ] mass: 63.546000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.690275510000000, 0.274808780000000, 0.309957940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.310877510000000, 0.265722220000000, 0.464572150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000573330000000, 0.510452810000000, 0.272527340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.999426670000000, 0.010452810000000, 0.227472660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.689122490000000, 0.734277780000000, 0.535427850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.999426670000000, 0.489547190000000, 0.727472660000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.309724490000000, 0.774808780000000, 0.190042060000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.310877510000000, 0.234277780000000, 0.964572150000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.690275510000000, 0.225191220000000, 0.809957940000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.689122490000000, 0.765722220000000, 0.035427850000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.309724490000000, 0.725191220000000, 0.690042060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000573330000000, 0.989547190000000, 0.772527340000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 13.361997960000000, 0.000000000000000, 0.015953780000000 ] # a - [ 0.000000000000000, 10.822159640000001, 0.000000000000000 ] # b - [ -4.310471300000000, 0.000000000000000, 9.784963250000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.355942175000000, 0.116853295000000, 0.559612440000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.855942175000000, 0.116853295000000, 0.559612440000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.355942175000000, 0.616853295000000, 0.559612440000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.855942175000000, 0.616853295000000, 0.559612440000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.144083440000000, 0.138010300000000, 0.204701960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.644083440000000, 0.138010300000000, 0.204701960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.144083440000000, 0.638010300000000, 0.204701960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.644083440000000, 0.638010300000000, 0.204701960000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.355942175000000, 0.133146705000000, 0.059612440000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.855942175000000, 0.133146705000000, 0.059612440000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.355942175000000, 0.633146705000000, 0.059612440000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.855942175000000, 0.633146705000000, 0.059612440000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.355916560000000, 0.388010300000000, 0.295298040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.855916560000000, 0.388010300000000, 0.295298040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.355916560000000, 0.888010300000000, 0.295298040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.855916560000000, 0.888010300000000, 0.295298040000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.144057825000000, 0.383146705000000, 0.440387560000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.644057825000000, 0.383146705000000, 0.440387560000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.144057825000000, 0.883146705000000, 0.440387560000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.644057825000000, 0.883146705000000, 0.440387560000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.144083440000000, 0.111989700000000, 0.704701960000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.644083440000000, 0.111989700000000, 0.704701960000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.144083440000000, 0.611989700000000, 0.704701960000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.644083440000000, 0.611989700000000, 0.704701960000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.355916560000000, 0.361989700000000, 0.795298040000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.855916560000000, 0.361989700000000, 0.795298040000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.355916560000000, 0.861989700000000, 0.795298040000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.855916560000000, 0.861989700000000, 0.795298040000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.144057825000000, 0.366853295000000, 0.940387560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.644057825000000, 0.366853295000000, 0.940387560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.144057825000000, 0.866853295000000, 0.940387560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.644057825000000, 0.866853295000000, 0.940387560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.000277625000000, 0.128582175000000, 0.382211790000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.500277625000000, 0.128582175000000, 0.382211790000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.000277625000000, 0.628582175000000, 0.382211790000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.500277625000000, 0.628582175000000, 0.382211790000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.499722375000000, 0.371417825000000, 0.617788210000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.999722375000000, 0.371417825000000, 0.617788210000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.499722375000000, 0.871417825000000, 0.617788210000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.999722375000000, 0.871417825000000, 0.617788210000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.000277625000000, 0.121417825000000, 0.882211790000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500277625000000, 0.121417825000000, 0.882211790000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000277625000000, 0.621417825000000, 0.882211790000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500277625000000, 0.621417825000000, 0.882211790000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.499722375000000, 0.378582175000000, 0.117788210000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.999722375000000, 0.378582175000000, 0.117788210000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.499722375000000, 0.878582175000000, 0.117788210000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.999722375000000, 0.878582175000000, 0.117788210000000 ] mass: 63.546000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.345137755000000, 0.137404390000000, 0.309957940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.845137755000000, 0.137404390000000, 0.309957940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.345137755000000, 0.637404390000000, 0.309957940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.845137755000000, 0.637404390000000, 0.309957940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.155438755000000, 0.132861110000000, 0.464572150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.655438755000000, 0.132861110000000, 0.464572150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.155438755000000, 0.632861110000000, 0.464572150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.655438755000000, 0.632861110000000, 0.464572150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000286665000000, 0.255226405000000, 0.272527340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500286665000000, 0.255226405000000, 0.272527340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000286665000000, 0.755226405000000, 0.272527340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500286665000000, 0.755226405000000, 0.272527340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.499713335000000, 0.005226405000000, 0.227472660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.999713335000000, 0.005226405000000, 0.227472660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.499713335000000, 0.505226405000000, 0.227472660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.999713335000000, 0.505226405000000, 0.227472660000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.344561245000000, 0.367138890000000, 0.535427850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.844561245000000, 0.367138890000000, 0.535427850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.344561245000000, 0.867138890000000, 0.535427850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.844561245000000, 0.867138890000000, 0.535427850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.499713335000000, 0.244773595000000, 0.727472660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.999713335000000, 0.244773595000000, 0.727472660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.499713335000000, 0.744773595000000, 0.727472660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.999713335000000, 0.744773595000000, 0.727472660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.154862245000000, 0.387404390000000, 0.190042060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.654862245000000, 0.387404390000000, 0.190042060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.154862245000000, 0.887404390000000, 0.190042060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.654862245000000, 0.887404390000000, 0.190042060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.155438755000000, 0.117138890000000, 0.964572150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.655438755000000, 0.117138890000000, 0.964572150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.155438755000000, 0.617138890000000, 0.964572150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.655438755000000, 0.617138890000000, 0.964572150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.345137755000000, 0.112595610000000, 0.809957940000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.845137755000000, 0.112595610000000, 0.809957940000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.345137755000000, 0.612595610000000, 0.809957940000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.845137755000000, 0.612595610000000, 0.809957940000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.344561245000000, 0.382861110000000, 0.035427850000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.844561245000000, 0.382861110000000, 0.035427850000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.344561245000000, 0.882861110000000, 0.035427850000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.844561245000000, 0.882861110000000, 0.035427850000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.154862245000000, 0.362595610000000, 0.690042060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.654862245000000, 0.362595610000000, 0.690042060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.154862245000000, 0.862595610000000, 0.690042060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.654862245000000, 0.862595610000000, 0.690042060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000286665000000, 0.494773595000000, 0.772527340000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500286665000000, 0.494773595000000, 0.772527340000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000286665000000, 0.994773595000000, 0.772527340000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.500286665000000, 0.994773595000000, 0.772527340000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Sr) - [ 2.572342280000000, -0.037322960000000, 0.075251680000000 ] - [ 0.338274640000000, 2.555768180000000, 1.213709460000000 ] - [ 0.204311420000000, -0.140512110000000, 2.569865050000000 ]- # 2 (Sr) - [ 2.713031600000000, -0.062826090000000, 0.083369140000000 ] - [ 0.624463590000000, 2.549516890000000, -0.655719910000000 ] - [ -0.048346960000000, 0.075364300000000, 2.480381400000000 ]- # 3 (Sr) - [ 2.572342280000000, 0.037322960000000, 0.075251680000000 ] - [ -0.338274640000000, 2.555768180000000, -1.213709460000000 ] - [ 0.204311420000000, 0.140512110000000, 2.569865050000000 ]- # 4 (Sr) - [ 2.713031600000000, 0.062826090000000, 0.083369140000000 ] - [ -0.624463590000000, 2.549516890000000, 0.655719910000000 ] - [ -0.048346960000000, -0.075364300000000, 2.480381400000000 ]- # 5 (Sr) - [ 2.572342280000000, -0.037322960000000, 0.075251680000000 ] - [ 0.338274640000000, 2.555768180000000, 1.213709460000000 ] - [ 0.204311420000000, -0.140512110000000, 2.569865050000000 ]- # 6 (Sr) - [ 2.713031600000000, 0.062826090000000, 0.083369140000000 ] - [ -0.624463590000000, 2.549516890000000, 0.655719910000000 ] - [ -0.048346960000000, -0.075364300000000, 2.480381400000000 ]- # 7 (Sr) - [ 2.713031600000000, -0.062826090000000, 0.083369140000000 ] - [ 0.624463590000000, 2.549516890000000, -0.655719910000000 ] - [ -0.048346960000000, 0.075364300000000, 2.480381400000000 ]- # 8 (Sr) - [ 2.572342280000000, 0.037322960000000, 0.075251680000000 ] - [ -0.338274640000000, 2.555768180000000, -1.213709460000000 ] - [ 0.204311420000000, 0.140512110000000, 2.569865050000000 ]- # 9 (Cu) - [ 1.758493530000000, 0.604802880000000, 0.392643080000000 ] - [ 0.625538560000000, 0.528833980000000, -1.252807110000000 ] - [ 0.398429640000000, -1.444671990000000, 1.087205780000000 ]- # 10 (Cu) - [ 1.758493530000000, 0.604802880000000, 0.392643080000000 ] - [ 0.625538560000000, 0.528833980000000, -1.252807110000000 ] - [ 0.398429640000000, -1.444671990000000, 1.087205780000000 ]- # 11 (Cu) - [ 1.758493530000000, -0.604802880000000, 0.392643080000000 ] - [ -0.625538560000000, 0.528833980000000, 1.252807110000000 ] - [ 0.398429640000000, 1.444671990000000, 1.087205780000000 ]- # 12 (Cu) - [ 1.758493530000000, -0.604802880000000, 0.392643080000000 ] - [ -0.625538560000000, 0.528833980000000, 1.252807110000000 ] - [ 0.398429640000000, 1.444671990000000, 1.087205780000000 ]- # 13 (O) - [ -2.855351360000000, 0.044806460000000, -0.497677710000000 ] - [ 0.387181520000000, -1.517660050000000, -0.269057550000000 ] - [ -0.196077910000000, -0.264787700000000, -1.709036410000000 ]- # 14 (O) - [ -2.558477850000000, 0.238828660000000, -0.438328850000000 ] - [ -0.364108150000000, -1.496612790000000, -0.759062790000000 ] - [ -0.780083940000000, -0.181462390000000, -1.994467890000000 ]- # 15 (O) - [ -0.816242310000000, 0.287374450000000, -0.048822720000000 ] - [ 0.508767270000000, -1.074851730000000, -1.342494970000000 ] - [ 0.008093660000000, -0.676949630000000, -0.762994040000000 ]- # 16 (O) - [ -1.627591770000000, -1.018782890000000, 0.867130730000000 ] - [ -0.477754760000000, -3.089988940000000, 0.896673390000000 ] - [ 0.827348160000000, 2.372976370000000, -3.341907820000000 ]- # 17 (O) - [ -1.627591770000000, 1.018782890000000, 0.867130730000000 ] - [ 0.477754760000000, -3.089988940000000, -0.896673390000000 ] - [ 0.827348160000000, -2.372976370000000, -3.341907820000000 ]- # 18 (O) - [ -0.816242310000000, -0.287374450000000, -0.048822720000000 ] - [ -0.508767270000000, -1.074851730000000, 1.342494970000000 ] - [ 0.008093660000000, 0.676949630000000, -0.762994040000000 ]- # 19 (O) - [ -2.558477850000000, 0.238828660000000, -0.438328850000000 ] - [ -0.364108150000000, -1.496612790000000, -0.759062790000000 ] - [ -0.780083940000000, -0.181462390000000, -1.994467890000000 ]- # 20 (O) - [ -0.816242310000000, 0.287374450000000, -0.048822720000000 ] - [ 0.508767270000000, -1.074851730000000, -1.342494970000000 ] - [ 0.008093660000000, -0.676949630000000, -0.762994040000000 ]- # 21 (O) - [ -2.855351360000000, -0.044806460000000, -0.497677710000000 ] - [ -0.387181520000000, -1.517660050000000, 0.269057550000000 ] - [ -0.196077910000000, 0.264787700000000, -1.709036410000000 ]- # 22 (O) - [ -2.558477850000000, -0.238828660000000, -0.438328850000000 ] - [ 0.364108150000000, -1.496612790000000, 0.759062790000000 ] - [ -0.780083940000000, 0.181462390000000, -1.994467890000000 ]- # 23 (O) - [ -2.855351360000000, -0.044806460000000, -0.497677710000000 ] - [ -0.387181520000000, -1.517660050000000, 0.269057550000000 ] - [ -0.196077910000000, 0.264787700000000, -1.709036410000000 ]- # 24 (O) - [ -2.558477850000000, -0.238828660000000, -0.438328850000000 ] - [ 0.364108150000000, -1.496612790000000, 0.759062790000000 ] - [ -0.780083940000000, 0.181462390000000, -1.994467890000000 ]- # 25 (O) - [ -2.855351360000000, 0.044806460000000, -0.497677710000000 ] - [ 0.387181520000000, -1.517660050000000, -0.269057550000000 ] - [ -0.196077910000000, -0.264787700000000, -1.709036410000000 ]- # 26 (O) - [ -0.816242310000000, -0.287374450000000, -0.048822720000000 ] - [ -0.508767270000000, -1.074851730000000, 1.342494970000000 ] - [ 0.008093660000000, 0.676949630000000, -0.762994040000000 ]dielectric_constant: - [ 7.128428660000000, 0.000000000000000, -1.016041180000000 ] - 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