--- title: "C17O3 predicted structure from PXRD" description: "Predicted CIF from PXRD generated with deCIFer" url: "https://ouro.foundation/files/zeta/c17o3-predicted-structure-from-pxrd" id: "8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa" type: "file" --- # C17O3 predicted structure from PXRD File by @zeta in #2d-materials (all) · .cif · 5.3 KB · C17O3 - Asset id: `8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa` - Page: https://ouro.foundation/files/zeta/c17o3-predicted-structure-from-pxrd Predicted CIF from PXRD generated with deCIFer ## Structure - Formula: C17O3 - Space group: Fm-3m (#225) - Lattice: a 5.6323, b 5.6323, c 5.6323 Å; α 90, β 90, γ 90° - Atoms in the cell: 160 - Volume: 178.672 ų - Density: 18.75 g/cm³ ## Contents ```cif data_C120NO4 loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 _symmetry_space_group_name_H-M Fm-3m _cell_length_a 5.6323 _cell_length_b 5.6323 _cell_length_c 5.6323 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_Int_Tables_number 225 _chemical_formula_structural C60O _chemical_formula_sum 'C120 O4' _cell_volume 178.6689 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, z, -y' 2 '-z, x, y' 3 '-x, -z, y' 4 'z, -x, y' 5 'x, z, y' 6 '-y, -z, -x' 7 '-y, z, x' 8 '-z, -x, y' 9 'x, -z, y' 10 'z, -x, -y' 11 'y, -x, z' 12 'x, -y, -z' 13 '-y, x, z' 14 '-x, -y, z' 15 'x, y, z' 16 'y, x, -z' 17 '-x, y, -z' 18 'x, -y, z' 19 'y, x, z' 20 '-z, -x, -y' 21 'z+1/2, y+1/2, x' 22 'y+1/2, z+1/2, -x' 23 '-z+1/2, y+1/2, -x' 24 'z+1/2, -y+1/2, -x' 25 'z+1/2, x, -y+1/2' 26 '-x+1/2, z, -y+1/2' 27 '-z+1/2, x, y+1/2' 28 '-x+1/2, -z, y+1/2' 29 'z+1/2, -x, y+1/2' 30 'x+1/2, z, y+1/2' 31 '-y+1/2, -z, -x+1/2' 32 '-y+1/2, z, x+1/2' 33 '-z+1/2, -y, x+1/2' 34 'y+1/2, -z, x+1/2' 35 'z+1/2, x+1/2, -y' 36 '-x+1/2, z+1/2, -y' 37 '-z+1/2, x+1/2, y' 38 '-x+1/2, -z+1/2, y' 39 'z+1/2, -x+1/2, y' 40 'x+1/2, z+1/2, y' 41 '-y+1/2, -z+1/2, -x' 42 '-y+1/2, z+1/2, x' 43 '-z+1/2, -y+1/2, x' 44 'y+1/2, -z+1/2, x' 45 '-y, x, -z' 46 '-x, y, z' 47 '-y, -x, z' 48 'y, x+1/2, -z+1/2' 49 '-x, y+1/2, -z+1/2' 50 '-y, -x+1/2, -z+1/2' 51 'z, x+1/2, y+1/2' 52 '-x, z+1/2, y+1/2' 53 '-z, -x+1/2, y+1/2' 54 'x, -z+1/2, y+1/2' 55 'z, -x+1/2, -y+1/2' 56 'x, z+1/2, -y+1/2' 57 '-z, x+1/2, -y+1/2' 58 '-x, -z+1/2, -y+1/2' 59 'y, z+1/2, x+1/2' 60 'y, -z+1/2, -x+1/2' 61 'z, y+1/2, -x+1/2' 62 '-y, z+1/2, -x+1/2' 63 '-z, -y+1/2, -x+1/2' 64 '-y, -z+1/2, x+1/2' 65 'z, -y+1/2, x+1/2' 66 '-z, y+1/2, x+1/2' 67 'y, -x+1/2, -z+1/2' 68 'x, y+1/2, -z+1/2' 69 '-y, x+1/2, -z+1/2' 70 '-x, y+1/2, z+1/2' 71 '-x, -y+1/2, z+1/2' 72 'y, -x+1/2, z+1/2' 73 'x, -y+1/2, -z+1/2' 74 'z, -y, -x' 75 'x, y+1/2, z+1/2' 76 '-y, x+1/2, z+1/2' 77 '-z, -y, x' 78 'y, -z, x' 79 'z, y, x' 80 'y, z, -x' 81 'y+1/2, -x, z+1/2' 82 'x+1/2, -y, -z+1/2' 83 'y+1/2, x, -z+1/2' 84 '-x+1/2, y, -z+1/2' 85 '-y+1/2, -x, -z+1/2' 86 'z+1/2, x, y+1/2' 87 '-x+1/2, z, y+1/2' 88 '-z+1/2, -x, y+1/2' 89 'x+1/2, -z, y+1/2' 90 'z+1/2, -x, -y+1/2' 91 '-x+1/2, -y+1/2, -z' 92 'y+1/2, -x+1/2, -z' 93 'x+1/2, y+1/2, -z' 94 '-y+1/2, x+1/2, -z' 95 '-x+1/2, y+1/2, z' 96 '-y+1/2, -x+1/2, z' 97 'x+1/2, -y+1/2, z' 98 'y+1/2, x+1/2, z' 99 '-z+1/2, -x+1/2, -y' 100 'x+1/2, -z+1/2, -y' 101 '-z+1/2, x+1/2, -y' 102 '-x+1/2, -z+1/2, -y' 103 'y+1/2, z+1/2, x' 104 'y+1/2, -z+1/2, -x' 105 'z+1/2, y+1/2, -x' 106 '-y+1/2, z+1/2, -x' 107 '-z+1/2, -y+1/2, -x' 108 '-y+1/2, -z+1/2, x' 109 'z+1/2, -y+1/2, x' 110 '-z+1/2, y+1/2, x' 111 'z+1/2, y, x+1/2' 112 'y+1/2, z, -x+1/2' 113 '-z+1/2, y, -x+1/2' 114 'z+1/2, -y, -x+1/2' 115 'x+1/2, y+1/2, z' 116 '-y+1/2, x+1/2, z' 117 '-x+1/2, -y+1/2, z' 118 'y+1/2, -x+1/2, z' 119 '-x, -y+1/2, -z+1/2' 120 '-y, -x+1/2, z+1/2' 121 'x, -y+1/2, z+1/2' 122 'y, x+1/2, z+1/2' 123 '-z, -x+1/2, -y+1/2' 124 'x, -z+1/2, -y+1/2' 125 'z, x+1/2, -y+1/2' 126 '-x, z+1/2, -y+1/2' 127 '-z, x+1/2, y+1/2' 128 '-x, -z+1/2, y+1/2' 129 '-x+1/2, -y, -z+1/2' 130 'y+1/2, -x, -z+1/2' 131 'x+1/2, y, -z+1/2' 132 '-y+1/2, x, -z+1/2' 133 '-x+1/2, y, z+1/2' 134 '-y+1/2, -x, z+1/2' 135 'x+1/2, -y, z+1/2' 136 'y+1/2, x, z+1/2' 137 '-z+1/2, -x, -y+1/2' 138 'x+1/2, -z, -y+1/2' 139 'x+1/2, -y+1/2, -z' 140 'y+1/2, x+1/2, -z' 141 '-x+1/2, y+1/2, -z' 142 '-y+1/2, -x+1/2, -z' 143 'z+1/2, x+1/2, y' 144 '-x+1/2, z+1/2, y' 145 '-z+1/2, -x+1/2, y' 146 'x+1/2, -z+1/2, y' 147 'z+1/2, -x+1/2, -y' 148 'x+1/2, z+1/2, -y' 149 '-z, y, -x' 150 '-y, -x, -z' 151 'z, x, y' 152 '-x, z, y' 153 'x, z, -y' 154 '-z, x, -y' 155 '-x, -z, -y' 156 'y, z, x' 157 'y, -z, -x' 158 'z, y, -x' 159 'z, -x+1/2, y+1/2' 160 'x, z+1/2, y+1/2' 161 '-y, -z+1/2, -x+1/2' 162 '-y, z, -x' 163 'x, -z, -y' 164 'z, x, -y' 165 '-z, -y, -x' 166 '-y, -z, x' 167 'z, -y, x' 168 '-z, y, x' 169 '-x, -y, -z' 170 'y, -x, -z' 171 'x, y, -z' 172 '-y, z+1/2, x+1/2' 173 '-z, -y+1/2, x+1/2' 174 'y, -z+1/2, x+1/2' 175 'z, y+1/2, x+1/2' 176 'y, z+1/2, -x+1/2' 177 '-z, y+1/2, -x+1/2' 178 'z, -y+1/2, -x+1/2' 179 'x+1/2, y, z+1/2' 180 '-y+1/2, x, z+1/2' 181 '-x+1/2, -y, z+1/2' 182 '-z+1/2, x, -y+1/2' 183 '-x+1/2, -z, -y+1/2' 184 'y+1/2, z, x+1/2' 185 'y+1/2, -z, -x+1/2' 186 'z+1/2, y, -x+1/2' 187 '-y+1/2, z, -x+1/2' 188 '-z+1/2, -y, -x+1/2' 189 '-y+1/2, -z, x+1/2' 190 'z+1/2, -y, x+1/2' 191 '-z+1/2, y, x+1/2' 192 'x+1/2, z, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 96 0.1113 0.1113 0.3687 1.0000 C C1 32 0.1697 0.1697 0.3303 1.0000 C C2 8 0.2500 0.2500 0.2500 1.0000 O O3 48 0.0000 0.2500 0.2500 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/174e6dba-1278-43f3-a01d-7fc8d6aad423/2c09230f-e2c8-4244-86f6-80bcc1c6ccf1.cif?v=1787817882716 - Over Ouro MCP: `download_asset(id="8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa")`, then pass it as `input_assets={"file": "8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa"}`. - From Python: `ouro.files.retrieve("8de1c4d9-82d8-4288-85c7-2d4cd6dd84fa")`