# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f0fab4b-88d0-4fab-ba55-1cab4f00a585/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 Cs3TaO8 / I-42m (121) / materials id 561942](https://mdr.nims.go.jp/datasets/afcbb280-c763-44a9-82b0-61e53763e237) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.689106300000000, 3.689106300000000, 4.098570980000000 ] # a - [ 3.689106300000000, -3.689106300000000, 4.098570980000000 ] # b - [ 3.689106300000000, 3.689106300000000, -4.098570980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ta # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: O # 5 coordinates: [ 0.310716850000000, 0.050176290000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.783757840000000, 0.783757840000000, 0.605704540000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.689283150000000, 0.689283150000000, 0.739459440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.050176290000000, 0.310716850000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.949823710000000, 0.949823710000000, 0.260540560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.178053300000000, 0.178053300000000, 0.394295460000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.821946700000000, 0.216242160000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.216242160000000, 0.821946700000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.135534180730981, 0.121993739388649 ] # a* - [ 0.135534180730981, 0.000000000000000, 0.121993739388649 ] # b* - [ 0.135534180730981, 0.135534180730981, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.378212600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.378212600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.197141960000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.869729720000000, 0.130270280000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.302852270000000, 0.302852270000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.369729720000000, 0.369729720000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.130270280000000, 0.869729720000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.130270280000000, 0.130270280000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.197147730000000, 0.197147730000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.697147730000000, 0.302852270000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.302852270000000, 0.697147730000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.369729720000000, 0.630270280000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.802852270000000, 0.802852270000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.869729720000000, 0.869729720000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.630270280000000, 0.369729720000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.630270280000000, 0.630270280000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.697147730000000, 0.697147730000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.197147730000000, 0.802852270000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.802852270000000, 0.197147730000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 14.756425200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.756425200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.197141960000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Ta # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.434864860000000, 0.065135140000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.934864860000000, 0.065135140000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.434864860000000, 0.565135140000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.934864860000000, 0.565135140000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.151426135000000, 0.151426135000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.651426135000000, 0.151426135000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.151426135000000, 0.651426135000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.651426135000000, 0.651426135000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.184864860000000, 0.184864860000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.684864860000000, 0.184864860000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.184864860000000, 0.684864860000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.684864860000000, 0.684864860000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.065135140000000, 0.434864860000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.565135140000000, 0.434864860000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.065135140000000, 0.934864860000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.565135140000000, 0.934864860000000, 0.180446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.065135140000000, 0.065135140000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.565135140000000, 0.065135140000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.065135140000000, 0.565135140000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.565135140000000, 0.565135140000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.098573865000000, 0.098573865000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.598573865000000, 0.098573865000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.098573865000000, 0.598573865000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.598573865000000, 0.598573865000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.348573865000000, 0.151426135000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.848573865000000, 0.151426135000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.348573865000000, 0.651426135000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.848573865000000, 0.651426135000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.151426135000000, 0.348573865000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.651426135000000, 0.348573865000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.151426135000000, 0.848573865000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.651426135000000, 0.848573865000000, 0.519094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.184864860000000, 0.315135140000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.684864860000000, 0.315135140000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.184864860000000, 0.815135140000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.684864860000000, 0.815135140000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.401426135000000, 0.401426135000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.901426135000000, 0.401426135000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.401426135000000, 0.901426135000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.901426135000000, 0.901426135000000, 0.980905570000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.434864860000000, 0.434864860000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.934864860000000, 0.434864860000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.434864860000000, 0.934864860000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.934864860000000, 0.934864860000000, 0.819553430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.315135140000000, 0.184864860000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.815135140000000, 0.184864860000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.315135140000000, 0.684864860000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.815135140000000, 0.684864860000000, 0.680446570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.315135140000000, 0.315135140000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.815135140000000, 0.315135140000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.315135140000000, 0.815135140000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.815135140000000, 0.815135140000000, 0.319553430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.348573865000000, 0.348573865000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.848573865000000, 0.348573865000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.348573865000000, 0.848573865000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.848573865000000, 0.848573865000000, 0.480905570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.098573865000000, 0.401426135000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.598573865000000, 0.401426135000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.098573865000000, 0.901426135000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.598573865000000, 0.901426135000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.401426135000000, 0.098573865000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.901426135000000, 0.098573865000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.401426135000000, 0.598573865000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.901426135000000, 0.598573865000000, 0.019094430000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Cs) - [ 1.432011100000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.432011100000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.728866090000000 ]- # 2 (Cs) - [ 1.562613950000000, -0.082517670000000, 0.000000000000000 ] - [ 0.082517670000000, 1.562613950000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.156866920000000 ]- # 3 (Cs) - [ 1.562613950000000, 0.082517670000000, -0.000000000000000 ] - [ -0.082517670000000, 1.562613950000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.156866920000000 ]- # 4 (Ta) - [ 4.351649720000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.351649720000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.371226040000000 ]- # 5 (O) - [ -0.907590480000000, 0.090576860000000, 0.381387040000000 ] - [ 0.090576860000000, -0.907590480000000, -0.381387040000000 ] - [ 0.308048140000000, -0.308048140000000, -1.295278060000000 ]- # 6 (O) - [ -1.319631710000000, -0.567070310000000, -0.016574740000000 ] - [ -0.567070310000000, -1.319631710000000, -0.016574740000000 ] - [ -0.080083190000000, -0.080083190000000, -0.558178430000000 ]- # 7 (O) - [ -0.907590480000000, -0.090576860000000, -0.381387040000000 ] - [ -0.090576860000000, -0.907590480000000, -0.381387040000000 ] - [ -0.308048140000000, -0.308048140000000, -1.295278060000000 ]- # 8 (O) - [ -0.907590480000000, 0.090576860000000, -0.381387040000000 ] - [ 0.090576860000000, -0.907590480000000, 0.381387040000000 ] - [ -0.308048140000000, 0.308048140000000, -1.295278060000000 ]- # 9 (O) - [ -0.907590480000000, -0.090576860000000, 0.381387040000000 ] - [ -0.090576860000000, -0.907590480000000, 0.381387040000000 ] - [ 0.308048140000000, 0.308048140000000, -1.295278060000000 ]- # 10 (O) - [ -1.319631710000000, -0.567070310000000, 0.016574740000000 ] - [ -0.567070310000000, -1.319631710000000, 0.016574740000000 ] - [ 0.080083190000000, 0.080083190000000, -0.558178430000000 ]- # 11 (O) - [ -1.319631710000000, 0.567070310000000, -0.016574740000000 ] - [ 0.567070310000000, -1.319631710000000, 0.016574740000000 ] - [ -0.080083190000000, 0.080083190000000, -0.558178430000000 ]- # 12 (O) - [ -1.319631710000000, 0.567070310000000, 0.016574740000000 ] - [ 0.567070310000000, -1.319631710000000, -0.016574740000000 ] - [ 0.080083190000000, -0.080083190000000, -0.558178430000000 ]dielectric_constant: - [ 2.972808860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.972808860000000, 0.000000000000000 ] - 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