# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01a78ad0-0fe3-4355-b37d-59778973a01c/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 MgH2 / Pbca (61) / materials id 568441](https://mdr.nims.go.jp/datasets/951e2a08-2014-4a35-9453-2b2bd3642af7) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.692805940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.211550750000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.880479350000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.269435050000000, 0.116175070000000, 0.530561240000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.230564950000000, 0.883824930000000, 0.030561240000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.730564950000000, 0.616175070000000, 0.969438760000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.769435050000000, 0.116175070000000, 0.969438760000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.769435050000000, 0.383824930000000, 0.469438760000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.269435050000000, 0.383824930000000, 0.030561240000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.230564950000000, 0.616175070000000, 0.530561240000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.730564950000000, 0.883824930000000, 0.469438760000000 ] mass: 24.305000 - symbol: H # 9 coordinates: [ 0.506764650000000, 0.472991360000000, 0.741352690000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.006764650000000, 0.472991360000000, 0.758647310000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.006764650000000, 0.027008640000000, 0.258647310000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.993235350000000, 0.527008640000000, 0.241352690000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.315116670000000, 0.696333570000000, 0.891457790000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.315116670000000, 0.803666430000000, 0.391457790000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.493235350000000, 0.972991360000000, 0.758647310000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.993235350000000, 0.972991360000000, 0.741352690000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.815116670000000, 0.803666430000000, 0.108542210000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.815116670000000, 0.696333570000000, 0.608542210000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.506764650000000, 0.027008640000000, 0.241352690000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.493235350000000, 0.527008640000000, 0.258647310000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.684883330000000, 0.196333570000000, 0.608542210000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.184883330000000, 0.303666430000000, 0.391457790000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.184883330000000, 0.196333570000000, 0.891457790000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.684883330000000, 0.303666430000000, 0.108542210000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.213092127137906, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108559354134807, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204897906186203 ] # c*unit_cell: lattice: - [ 4.692805940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.211550750000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.880479350000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.269435050000000, 0.116175070000000, 0.530561240000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.230564950000000, 0.883824930000000, 0.030561240000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.730564950000000, 0.616175070000000, 0.969438760000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.769435050000000, 0.116175070000000, 0.969438760000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.769435050000000, 0.383824930000000, 0.469438760000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.269435050000000, 0.383824930000000, 0.030561240000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.230564950000000, 0.616175070000000, 0.530561240000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.730564950000000, 0.883824930000000, 0.469438760000000 ] mass: 24.305000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.506764650000000, 0.472991360000000, 0.741352690000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.006764650000000, 0.472991360000000, 0.758647310000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.006764650000000, 0.027008640000000, 0.258647310000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.993235350000000, 0.527008640000000, 0.241352690000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.315116670000000, 0.696333570000000, 0.891457790000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.315116670000000, 0.803666430000000, 0.391457790000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.493235350000000, 0.972991360000000, 0.758647310000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.993235350000000, 0.972991360000000, 0.741352690000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.815116670000000, 0.803666430000000, 0.108542210000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.815116670000000, 0.696333570000000, 0.608542210000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.506764650000000, 0.027008640000000, 0.241352690000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.493235350000000, 0.527008640000000, 0.258647310000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.684883330000000, 0.196333570000000, 0.608542210000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.184883330000000, 0.303666430000000, 0.391457790000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.184883330000000, 0.196333570000000, 0.891457790000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.684883330000000, 0.303666430000000, 0.108542210000000 ] mass: 1.007940 reduced_to: 24supercell: lattice: - [ 9.385611880000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.211550750000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.760958700000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.134717525000000, 0.116175070000000, 0.265280620000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.634717525000000, 0.116175070000000, 0.265280620000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.134717525000000, 0.116175070000000, 0.765280620000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.634717525000000, 0.116175070000000, 0.765280620000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.115282475000000, 0.883824930000000, 0.015280620000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.615282475000000, 0.883824930000000, 0.015280620000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.115282475000000, 0.883824930000000, 0.515280620000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.615282475000000, 0.883824930000000, 0.515280620000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.365282475000000, 0.616175070000000, 0.484719380000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.865282475000000, 0.616175070000000, 0.484719380000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.365282475000000, 0.616175070000000, 0.984719380000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.865282475000000, 0.616175070000000, 0.984719380000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.384717525000000, 0.116175070000000, 0.484719380000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.884717525000000, 0.116175070000000, 0.484719380000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.384717525000000, 0.116175070000000, 0.984719380000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.884717525000000, 0.116175070000000, 0.984719380000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.384717525000000, 0.383824930000000, 0.234719380000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.884717525000000, 0.383824930000000, 0.234719380000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.384717525000000, 0.383824930000000, 0.734719380000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.884717525000000, 0.383824930000000, 0.734719380000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.134717525000000, 0.383824930000000, 0.015280620000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.634717525000000, 0.383824930000000, 0.015280620000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.134717525000000, 0.383824930000000, 0.515280620000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.634717525000000, 0.383824930000000, 0.515280620000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.115282475000000, 0.616175070000000, 0.265280620000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.615282475000000, 0.616175070000000, 0.265280620000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.115282475000000, 0.616175070000000, 0.765280620000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.615282475000000, 0.616175070000000, 0.765280620000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.365282475000000, 0.883824930000000, 0.234719380000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.865282475000000, 0.883824930000000, 0.234719380000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.365282475000000, 0.883824930000000, 0.734719380000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.865282475000000, 0.883824930000000, 0.734719380000000 ] mass: 24.305000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.253382325000000, 0.472991360000000, 0.370676345000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.753382325000000, 0.472991360000000, 0.370676345000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.253382325000000, 0.472991360000000, 0.870676345000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.753382325000000, 0.472991360000000, 0.870676345000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.003382325000000, 0.472991360000000, 0.379323655000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.503382325000000, 0.472991360000000, 0.379323655000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.003382325000000, 0.472991360000000, 0.879323655000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.503382325000000, 0.472991360000000, 0.879323655000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.003382325000000, 0.027008640000000, 0.129323655000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.503382325000000, 0.027008640000000, 0.129323655000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.003382325000000, 0.027008640000000, 0.629323655000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.503382325000000, 0.027008640000000, 0.629323655000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.496617675000000, 0.527008640000000, 0.120676345000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.996617675000000, 0.527008640000000, 0.120676345000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.496617675000000, 0.527008640000000, 0.620676345000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.996617675000000, 0.527008640000000, 0.620676345000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.157558335000000, 0.696333570000000, 0.445728895000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.657558335000000, 0.696333570000000, 0.445728895000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.157558335000000, 0.696333570000000, 0.945728895000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.657558335000000, 0.696333570000000, 0.945728895000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.157558335000000, 0.803666430000000, 0.195728895000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.657558335000000, 0.803666430000000, 0.195728895000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.157558335000000, 0.803666430000000, 0.695728895000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.657558335000000, 0.803666430000000, 0.695728895000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.246617675000000, 0.972991360000000, 0.379323655000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.746617675000000, 0.972991360000000, 0.379323655000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.246617675000000, 0.972991360000000, 0.879323655000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.746617675000000, 0.972991360000000, 0.879323655000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.496617675000000, 0.972991360000000, 0.370676345000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.996617675000000, 0.972991360000000, 0.370676345000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.496617675000000, 0.972991360000000, 0.870676345000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.996617675000000, 0.972991360000000, 0.870676345000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.407558335000000, 0.803666430000000, 0.054271105000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.907558335000000, 0.803666430000000, 0.054271105000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.407558335000000, 0.803666430000000, 0.554271105000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.907558335000000, 0.803666430000000, 0.554271105000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.407558335000000, 0.696333570000000, 0.304271105000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.907558335000000, 0.696333570000000, 0.304271105000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.407558335000000, 0.696333570000000, 0.804271105000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.907558335000000, 0.696333570000000, 0.804271105000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.253382325000000, 0.027008640000000, 0.120676345000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.753382325000000, 0.027008640000000, 0.120676345000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.253382325000000, 0.027008640000000, 0.620676345000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.753382325000000, 0.027008640000000, 0.620676345000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.246617675000000, 0.527008640000000, 0.129323655000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.746617675000000, 0.527008640000000, 0.129323655000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.246617675000000, 0.527008640000000, 0.629323655000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.746617675000000, 0.527008640000000, 0.629323655000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.342441665000000, 0.196333570000000, 0.304271105000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.842441665000000, 0.196333570000000, 0.304271105000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.342441665000000, 0.196333570000000, 0.804271105000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.842441665000000, 0.196333570000000, 0.804271105000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.092441665000000, 0.303666430000000, 0.195728895000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.592441665000000, 0.303666430000000, 0.195728895000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.092441665000000, 0.303666430000000, 0.695728895000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.592441665000000, 0.303666430000000, 0.695728895000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.092441665000000, 0.196333570000000, 0.445728895000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.592441665000000, 0.196333570000000, 0.445728895000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.092441665000000, 0.196333570000000, 0.945728895000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.592441665000000, 0.196333570000000, 0.945728895000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.342441665000000, 0.303666430000000, 0.054271105000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.842441665000000, 0.303666430000000, 0.054271105000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.342441665000000, 0.303666430000000, 0.554271105000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.842441665000000, 0.303666430000000, 0.554271105000000 ] mass: 1.007940 reduced_to: 93born_effective_charge:- # 1 (Mg) - [ 2.048593520000000, -0.012039390000000, -0.004691280000000 ] - [ 0.037482790000000, 1.948979650000000, 0.066135050000000 ] - [ 0.001913710000000, 0.002523790000000, 1.977257160000000 ]- # 2 (Mg) - [ 2.048593520000000, -0.012039390000000, 0.004691280000000 ] - [ 0.037482790000000, 1.948979650000000, -0.066135050000000 ] - [ -0.001913710000000, -0.002523790000000, 1.977257160000000 ]- # 3 (Mg) - [ 2.048593520000000, 0.012039390000000, -0.004691280000000 ] - [ -0.037482790000000, 1.948979650000000, -0.066135050000000 ] - [ 0.001913710000000, -0.002523790000000, 1.977257160000000 ]- # 4 (Mg) - [ 2.048593520000000, -0.012039390000000, 0.004691280000000 ] - [ 0.037482790000000, 1.948979650000000, -0.066135050000000 ] - [ -0.001913710000000, -0.002523790000000, 1.977257160000000 ]- # 5 (Mg) - [ 2.048593520000000, 0.012039390000000, 0.004691280000000 ] - [ -0.037482790000000, 1.948979650000000, 0.066135050000000 ] - [ -0.001913710000000, 0.002523790000000, 1.977257160000000 ]- # 6 (Mg) - [ 2.048593520000000, 0.012039390000000, -0.004691280000000 ] - [ -0.037482790000000, 1.948979650000000, -0.066135050000000 ] - [ 0.001913710000000, -0.002523790000000, 1.977257160000000 ]- # 7 (Mg) - [ 2.048593520000000, 0.012039390000000, 0.004691280000000 ] - [ -0.037482790000000, 1.948979650000000, 0.066135050000000 ] - [ -0.001913710000000, 0.002523790000000, 1.977257160000000 ]- # 8 (Mg) - [ 2.048593520000000, -0.012039390000000, -0.004691280000000 ] - [ 0.037482790000000, 1.948979650000000, 0.066135050000000 ] - [ 0.001913710000000, 0.002523790000000, 1.977257160000000 ]- # 9 (H) - [ -0.976559440000000, 0.021014960000000, 0.082449460000000 ] - [ 0.040166920000000, -0.934569480000000, -0.029078940000000 ] - [ 0.039876830000000, -0.010863100000000, -1.029577080000000 ]- # 10 (H) - [ -0.976559440000000, 0.021014960000000, -0.082449460000000 ] - [ 0.040166920000000, -0.934569480000000, 0.029078940000000 ] - [ -0.039876830000000, 0.010863100000000, -1.029577080000000 ]- # 11 (H) - [ -0.976559440000000, -0.021014960000000, -0.082449460000000 ] - [ -0.040166920000000, -0.934569480000000, -0.029078940000000 ] - [ -0.039876830000000, -0.010863100000000, -1.029577080000000 ]- # 12 (H) - [ -0.976559440000000, 0.021014960000000, -0.082449460000000 ] - [ 0.040166920000000, -0.934569480000000, 0.029078940000000 ] - [ -0.039876830000000, 0.010863100000000, -1.029577080000000 ]- # 13 (H) - [ -1.072034080000000, 0.035263720000000, -0.033808610000000 ] - [ 0.059144150000000, -1.014410160000000, -0.081368460000000 ] - [ -0.042754030000000, -0.093838400000000, -0.947680080000000 ]- # 14 (H) - [ -1.072034080000000, -0.035263720000000, -0.033808610000000 ] - [ -0.059144150000000, -1.014410160000000, 0.081368460000000 ] - [ -0.042754030000000, 0.093838400000000, -0.947680080000000 ]- # 15 (H) - [ -0.976559440000000, -0.021014960000000, 0.082449460000000 ] - [ -0.040166920000000, -0.934569480000000, 0.029078940000000 ] - [ 0.039876830000000, 0.010863100000000, -1.029577080000000 ]- # 16 (H) - [ -0.976559440000000, -0.021014960000000, -0.082449460000000 ] - [ -0.040166920000000, -0.934569480000000, -0.029078940000000 ] - [ -0.039876830000000, -0.010863100000000, -1.029577080000000 ]- # 17 (H) - [ -1.072034080000000, -0.035263720000000, 0.033808610000000 ] - [ -0.059144150000000, -1.014410160000000, -0.081368460000000 ] - [ 0.042754030000000, -0.093838400000000, -0.947680080000000 ]- # 18 (H) - [ -1.072034080000000, 0.035263720000000, 0.033808610000000 ] - [ 0.059144150000000, -1.014410160000000, 0.081368460000000 ] - [ 0.042754030000000, 0.093838400000000, -0.947680080000000 ]- # 19 (H) - [ -0.976559440000000, -0.021014960000000, 0.082449460000000 ] - [ -0.040166920000000, -0.934569480000000, 0.029078940000000 ] - [ 0.039876830000000, 0.010863100000000, -1.029577080000000 ]- # 20 (H) - [ -0.976559440000000, 0.021014960000000, 0.082449460000000 ] - [ 0.040166920000000, -0.934569480000000, -0.029078940000000 ] - [ 0.039876830000000, -0.010863100000000, -1.029577080000000 ]- # 21 (H) - [ -1.072034080000000, -0.035263720000000, -0.033808610000000 ] - [ -0.059144150000000, -1.014410160000000, 0.081368460000000 ] - [ -0.042754030000000, 0.093838400000000, -0.947680080000000 ]- # 22 (H) - [ -1.072034080000000, 0.035263720000000, 0.033808610000000 ] - [ 0.059144150000000, -1.014410160000000, 0.081368460000000 ] - [ 0.042754030000000, 0.093838400000000, -0.947680080000000 ]- # 23 (H) - [ -1.072034080000000, -0.035263720000000, 0.033808610000000 ] - [ -0.059144150000000, -1.014410160000000, -0.081368460000000 ] - [ 0.042754030000000, -0.093838400000000, -0.947680080000000 ]- # 24 (H) - 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