# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1a064a4-42cc-42ee-93fb-c7e0f9a2237a/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 BaMg2H8Os / P4_2/mmc (131) / materials id 643439](https://mdr.nims.go.jp/datasets/aa093dfc-85fa-4026-bcb6-94e349aba29f) ## 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: "P4_2/mmc" number: 131 Hall_symbol: "-P 4c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.937187340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.937187340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.741635890000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.638951230000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138951230000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361048770000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861048770000000 ] mass: 24.305000 - symbol: H # 7 coordinates: [ 0.245411770000000, 0.245411770000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.754588230000000, 0.754588230000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.754588230000000, 0.245411770000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.245411770000000, 0.754588230000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.754588230000000, 0.754588230000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.245411770000000, 0.245411770000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.245411770000000, 0.754588230000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.754588230000000, 0.245411770000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.255797940000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.744202060000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.744202060000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.255797940000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.591796790000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.091796790000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408203210000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.908203210000000 ] mass: 1.007940 - symbol: Os # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 190.230000 - symbol: Os # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.202544471403429, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.202544471403429, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093095689543057 ] # c*unit_cell: lattice: - [ 4.937187340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.937187340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.741635890000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.638951230000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138951230000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361048770000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861048770000000 ] mass: 24.305000 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.245411770000000, 0.245411770000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.754588230000000, 0.754588230000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.754588230000000, 0.245411770000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.245411770000000, 0.754588230000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.754588230000000, 0.754588230000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.245411770000000, 0.245411770000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.245411770000000, 0.754588230000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.754588230000000, 0.245411770000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.255797940000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.744202060000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.744202060000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.255797940000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.591796790000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.091796790000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408203210000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.908203210000000 ] mass: 1.007940 reduced_to: 22 - symbol: Os # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 23 - symbol: Os # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 24supercell: lattice: - [ 9.874374680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.874374680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.741635890000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.638951230000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.638951230000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.638951230000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.638951230000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.138951230000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.138951230000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.138951230000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.138951230000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.361048770000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.361048770000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.361048770000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.361048770000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.861048770000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.861048770000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.861048770000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.861048770000000 ] mass: 24.305000 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.122705885000000, 0.122705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.622705885000000, 0.122705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.122705885000000, 0.622705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.622705885000000, 0.622705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.377294115000000, 0.377294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.877294115000000, 0.377294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.377294115000000, 0.877294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.877294115000000, 0.877294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.377294115000000, 0.122705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.877294115000000, 0.122705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.377294115000000, 0.622705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.877294115000000, 0.622705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.122705885000000, 0.377294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.622705885000000, 0.377294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.122705885000000, 0.877294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.622705885000000, 0.877294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.377294115000000, 0.377294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.877294115000000, 0.377294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.377294115000000, 0.877294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.877294115000000, 0.877294115000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.122705885000000, 0.122705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.622705885000000, 0.122705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.122705885000000, 0.622705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.622705885000000, 0.622705885000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.122705885000000, 0.377294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.622705885000000, 0.377294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.122705885000000, 0.877294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.622705885000000, 0.877294115000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.377294115000000, 0.122705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.877294115000000, 0.122705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.377294115000000, 0.622705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.877294115000000, 0.622705885000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.250000000000000, 0.127898970000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.127898970000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.627898970000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.750000000000000, 0.627898970000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.250000000000000, 0.372101030000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.750000000000000, 0.372101030000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.250000000000000, 0.872101030000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.750000000000000, 0.872101030000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.372101030000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.872101030000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.372101030000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.872101030000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.127898970000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.627898970000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.127898970000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.627898970000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.591796790000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.591796790000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.591796790000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.591796790000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.091796790000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.091796790000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.091796790000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.091796790000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408203210000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.408203210000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.408203210000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.408203210000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.908203210000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.908203210000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.908203210000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.908203210000000 ] mass: 1.007940 reduced_to: 85 - symbol: Os # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 89 - symbol: Os # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 89 - symbol: Os # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 89 - symbol: Os # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 89 - symbol: Os # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 93 - symbol: Os # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 93 - symbol: Os # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 93 - symbol: Os # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 93born_effective_charge:- # 1 (Ba) - [ 3.070777630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.203508240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.561676540000000 ]- # 2 (Ba) - [ 2.203508240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070777630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.561676540000000 ]- # 3 (Mg) - [ 2.425661500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.105042140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880627370000000 ]- # 4 (Mg) - [ 1.105042140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.425661500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880627370000000 ]- # 5 (Mg) - [ 2.425661500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.105042140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880627370000000 ]- # 6 (Mg) - [ 1.105042140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.425661500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880627370000000 ]- # 7 (H) - [ -0.334381480000000, -0.466819600000000, 0.002130680000000 ] - [ -0.466819600000000, -0.334381480000000, -0.002130680000000 ] - [ -0.010407910000000, 0.010407910000000, 0.263499300000000 ]- # 8 (H) - [ -0.334381480000000, -0.466819600000000, -0.002130680000000 ] - [ -0.466819600000000, -0.334381480000000, 0.002130680000000 ] - [ 0.010407910000000, -0.010407910000000, 0.263499300000000 ]- # 9 (H) - [ -0.334381480000000, 0.466819600000000, 0.002130680000000 ] - [ 0.466819600000000, -0.334381480000000, 0.002130680000000 ] - [ -0.010407910000000, -0.010407910000000, 0.263499300000000 ]- # 10 (H) - [ -0.334381480000000, 0.466819600000000, -0.002130680000000 ] - [ 0.466819600000000, -0.334381480000000, -0.002130680000000 ] - [ 0.010407910000000, 0.010407910000000, 0.263499300000000 ]- # 11 (H) - [ -0.334381480000000, -0.466819600000000, 0.002130680000000 ] - [ -0.466819600000000, -0.334381480000000, -0.002130680000000 ] - [ -0.010407910000000, 0.010407910000000, 0.263499300000000 ]- # 12 (H) - [ -0.334381480000000, -0.466819600000000, -0.002130680000000 ] - [ -0.466819600000000, -0.334381480000000, 0.002130680000000 ] - [ 0.010407910000000, -0.010407910000000, 0.263499300000000 ]- # 13 (H) - [ -0.334381480000000, 0.466819600000000, 0.002130680000000 ] - [ 0.466819600000000, -0.334381480000000, 0.002130680000000 ] - [ -0.010407910000000, -0.010407910000000, 0.263499300000000 ]- # 14 (H) - 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