# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55235d04-51f9-46ec-8a31-eef2dcef0050/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 MgSeO3 / Pnma (62) / materials id 12271](https://mdr.nims.go.jp/datasets/b72a3d38-9d1d-45ce-be6e-076a6126c10f) ## 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: - [ 5.887258970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622530740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.027139280000000 ] # c points: - symbol: O # 1 coordinates: [ 0.180711940000000, 0.422608160000000, 0.858201590000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.319288060000000, 0.577391840000000, 0.358201590000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.680711940000000, 0.077391840000000, 0.641798410000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.819288060000000, 0.922608160000000, 0.141798410000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.819288060000000, 0.577391840000000, 0.141798410000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.680711940000000, 0.422608160000000, 0.641798410000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.319288060000000, 0.922608160000000, 0.358201590000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.180711940000000, 0.077391840000000, 0.858201590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.071125040000000, 0.250000000000000, 0.321992160000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.428874960000000, 0.750000000000000, 0.821992160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.571125040000000, 0.250000000000000, 0.178007840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.928874960000000, 0.750000000000000, 0.678007840000000 ] mass: 15.999400 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Se # 17 coordinates: [ 0.015480460000000, 0.250000000000000, 0.982674060000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.484519540000000, 0.750000000000000, 0.482674060000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.515480460000000, 0.250000000000000, 0.517325940000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.984519540000000, 0.750000000000000, 0.017325940000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.169858333920038, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131190025217268, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198920289314125 ] # c*unit_cell: lattice: - [ 5.887258970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622530740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.027139280000000 ] # c points: - symbol: O # 1 coordinates: [ 0.180711940000000, 0.422608160000000, 0.858201590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.319288060000000, 0.577391840000000, 0.358201590000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.680711940000000, 0.077391840000000, 0.641798410000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.819288060000000, 0.922608160000000, 0.141798410000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.819288060000000, 0.577391840000000, 0.141798410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.680711940000000, 0.422608160000000, 0.641798410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.319288060000000, 0.922608160000000, 0.358201590000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.180711940000000, 0.077391840000000, 0.858201590000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.071125040000000, 0.250000000000000, 0.321992160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.428874960000000, 0.750000000000000, 0.821992160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.571125040000000, 0.250000000000000, 0.178007840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.928874960000000, 0.750000000000000, 0.678007840000000 ] mass: 15.999400 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.015480460000000, 0.250000000000000, 0.982674060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.484519540000000, 0.750000000000000, 0.482674060000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.515480460000000, 0.250000000000000, 0.517325940000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.984519540000000, 0.750000000000000, 0.017325940000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 11.774517940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622530740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.054278560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.090355970000000, 0.422608160000000, 0.429100795000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.590355970000000, 0.422608160000000, 0.429100795000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.090355970000000, 0.422608160000000, 0.929100795000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.590355970000000, 0.422608160000000, 0.929100795000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.159644030000000, 0.577391840000000, 0.179100795000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.659644030000000, 0.577391840000000, 0.179100795000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.159644030000000, 0.577391840000000, 0.679100795000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.659644030000000, 0.577391840000000, 0.679100795000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.340355970000000, 0.077391840000000, 0.320899205000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.840355970000000, 0.077391840000000, 0.320899205000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.340355970000000, 0.077391840000000, 0.820899205000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.840355970000000, 0.077391840000000, 0.820899205000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.409644030000000, 0.922608160000000, 0.070899205000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.909644030000000, 0.922608160000000, 0.070899205000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.409644030000000, 0.922608160000000, 0.570899205000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.909644030000000, 0.922608160000000, 0.570899205000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.409644030000000, 0.577391840000000, 0.070899205000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.909644030000000, 0.577391840000000, 0.070899205000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.409644030000000, 0.577391840000000, 0.570899205000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.909644030000000, 0.577391840000000, 0.570899205000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.340355970000000, 0.422608160000000, 0.320899205000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.840355970000000, 0.422608160000000, 0.320899205000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.340355970000000, 0.422608160000000, 0.820899205000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.840355970000000, 0.422608160000000, 0.820899205000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.159644030000000, 0.922608160000000, 0.179100795000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.659644030000000, 0.922608160000000, 0.179100795000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.159644030000000, 0.922608160000000, 0.679100795000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.659644030000000, 0.922608160000000, 0.679100795000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.090355970000000, 0.077391840000000, 0.429100795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.590355970000000, 0.077391840000000, 0.429100795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.090355970000000, 0.077391840000000, 0.929100795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.590355970000000, 0.077391840000000, 0.929100795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.035562520000000, 0.250000000000000, 0.160996080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.535562520000000, 0.250000000000000, 0.160996080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.035562520000000, 0.250000000000000, 0.660996080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.535562520000000, 0.250000000000000, 0.660996080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.214437480000000, 0.750000000000000, 0.410996080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.714437480000000, 0.750000000000000, 0.410996080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.214437480000000, 0.750000000000000, 0.910996080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.714437480000000, 0.750000000000000, 0.910996080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.285562520000000, 0.250000000000000, 0.089003920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.785562520000000, 0.250000000000000, 0.089003920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.285562520000000, 0.250000000000000, 0.589003920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.785562520000000, 0.250000000000000, 0.589003920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.464437480000000, 0.750000000000000, 0.339003920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.964437480000000, 0.750000000000000, 0.339003920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.464437480000000, 0.750000000000000, 0.839003920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.964437480000000, 0.750000000000000, 0.839003920000000 ] mass: 15.999400 reduced_to: 45 - symbol: Mg # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 49 - symbol: Mg # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 53 - symbol: Mg # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.007740230000000, 0.250000000000000, 0.491337030000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.507740230000000, 0.250000000000000, 0.491337030000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.007740230000000, 0.250000000000000, 0.991337030000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.507740230000000, 0.250000000000000, 0.991337030000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.242259770000000, 0.750000000000000, 0.241337030000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.742259770000000, 0.750000000000000, 0.241337030000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.242259770000000, 0.750000000000000, 0.741337030000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.742259770000000, 0.750000000000000, 0.741337030000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.257740230000000, 0.250000000000000, 0.258662970000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.757740230000000, 0.250000000000000, 0.258662970000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.257740230000000, 0.250000000000000, 0.758662970000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.757740230000000, 0.250000000000000, 0.758662970000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.492259770000000, 0.750000000000000, 0.008662970000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.992259770000000, 0.750000000000000, 0.008662970000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.492259770000000, 0.750000000000000, 0.508662970000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.992259770000000, 0.750000000000000, 0.508662970000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.784197800000000, -0.224158430000000, 0.167189220000000 ] - [ -0.722091900000000, -2.263421610000000, 0.233496270000000 ] - [ 0.413506590000000, 0.393397750000000, -1.466850410000000 ]- # 2 (O) - [ -1.784197800000000, -0.224158430000000, -0.167189220000000 ] - [ -0.722091900000000, -2.263421610000000, -0.233496270000000 ] - [ -0.413506590000000, -0.393397750000000, -1.466850410000000 ]- # 3 (O) - [ -1.784197800000000, 0.224158430000000, -0.167189220000000 ] - [ 0.722091900000000, -2.263421610000000, 0.233496270000000 ] - [ -0.413506590000000, 0.393397750000000, -1.466850410000000 ]- # 4 (O) - [ -1.784197800000000, 0.224158430000000, 0.167189220000000 ] - [ 0.722091900000000, -2.263421610000000, -0.233496270000000 ] - [ 0.413506590000000, -0.393397750000000, -1.466850410000000 ]- # 5 (O) - [ -1.784197800000000, -0.224158430000000, 0.167189220000000 ] - [ -0.722091900000000, -2.263421610000000, 0.233496270000000 ] - [ 0.413506590000000, 0.393397750000000, -1.466850410000000 ]- # 6 (O) - [ -1.784197800000000, -0.224158430000000, -0.167189220000000 ] - [ -0.722091900000000, -2.263421610000000, -0.233496270000000 ] - [ -0.413506590000000, -0.393397750000000, -1.466850410000000 ]- # 7 (O) - [ -1.784197800000000, 0.224158430000000, -0.167189220000000 ] - [ 0.722091900000000, -2.263421610000000, 0.233496270000000 ] - [ -0.413506590000000, 0.393397750000000, -1.466850410000000 ]- # 8 (O) - [ -1.784197800000000, 0.224158430000000, 0.167189220000000 ] - [ 0.722091900000000, -2.263421610000000, -0.233496270000000 ] - [ 0.413506590000000, -0.393397750000000, -1.466850410000000 ]- # 9 (O) - [ -1.311904540000000, 0.000000000000000, -0.109212380000000 ] - [ 0.000000000000000, -1.438370560000000, 0.000000000000000 ] - [ -0.442069400000000, 0.000000000000000, -2.717582820000000 ]- # 10 (O) - [ -1.311904540000000, 0.000000000000000, 0.109212380000000 ] - [ 0.000000000000000, -1.438370560000000, 0.000000000000000 ] - [ 0.442069400000000, 0.000000000000000, -2.717582820000000 ]- # 11 (O) - [ -1.311904540000000, 0.000000000000000, 0.109212380000000 ] - [ 0.000000000000000, -1.438370560000000, 0.000000000000000 ] - [ 0.442069400000000, 0.000000000000000, -2.717582820000000 ]- # 12 (O) - [ -1.311904540000000, 0.000000000000000, -0.109212380000000 ] - [ 0.000000000000000, -1.438370560000000, 0.000000000000000 ] - [ -0.442069400000000, 0.000000000000000, -2.717582820000000 ]- # 13 (Mg) - [ 2.222949250000000, 0.036296290000000, -0.208559140000000 ] - [ -0.147540750000000, 2.240518620000000, 0.401106890000000 ] - [ 0.179924370000000, -0.393142300000000, 2.400544570000000 ]- # 14 (Mg) - [ 2.222949250000000, 0.036296290000000, 0.208559140000000 ] - [ -0.147540750000000, 2.240518620000000, -0.401106890000000 ] - [ -0.179924370000000, 0.393142300000000, 2.400544570000000 ]- # 15 (Mg) - [ 2.222949250000000, -0.036296290000000, 0.208559140000000 ] - [ 0.147540750000000, 2.240518620000000, 0.401106890000000 ] - [ -0.179924370000000, -0.393142300000000, 2.400544570000000 ]- # 16 (Mg) - [ 2.222949250000000, -0.036296290000000, -0.208559140000000 ] - [ 0.147540750000000, 2.240518620000000, -0.401106890000000 ] - [ 0.179924370000000, 0.393142300000000, 2.400544570000000 ]- # 17 (Se) - [ 2.657350890000000, 0.000000000000000, -0.164888240000000 ] - [ 0.000000000000000, 3.724695170000000, 0.000000000000000 ] - [ -0.300306160000000, 0.000000000000000, 3.250739070000000 ]- # 18 (Se) - [ 2.657350890000000, 0.000000000000000, 0.164888240000000 ] - [ 0.000000000000000, 3.724695170000000, 0.000000000000000 ] - [ 0.300306160000000, 0.000000000000000, 3.250739070000000 ]- # 19 (Se) - [ 2.657350890000000, 0.000000000000000, 0.164888240000000 ] - [ 0.000000000000000, 3.724695170000000, 0.000000000000000 ] - [ 0.300306160000000, 0.000000000000000, 3.250739070000000 ]- # 20 (Se) - [ 2.657350890000000, 0.000000000000000, -0.164888240000000 ] - [ 0.000000000000000, 3.724695170000000, 0.000000000000000 ] - [ -0.300306160000000, 0.000000000000000, 3.250739070000000 ]dielectric_constant: - 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