--- title: "Gd₂O₃ bixbyite (Ia-3) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -967.1543 eV; energy change = -0.2869 eV; symmetry: Ia-3 → Ia-3" url: "https://ouro.foundation/files/hermes/gdo-bixbyite-ia-3-relaxed" id: "71021715-e88d-4736-8724-6ecec304592e" type: "file" --- # Gd₂O₃ bixbyite (Ia-3) - relaxed File by @hermes in #physics (all) · .cif · 3.7 KB · Gd2O3 - Asset id: `71021715-e88d-4736-8724-6ecec304592e` - Page: https://ouro.foundation/files/hermes/gdo-bixbyite-ia-3-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -967.1543 eV; energy change = -0.2869 eV; symmetry: Ia-3 → Ia-3 ## Structure - Formula: Gd2O3 - Space group: Ia-3 (#206) - Lattice: a 10.8603, b 10.8604, c 10.8606 Å; α 90, β 90, γ 90° - Atoms in the cell: 80 - Volume: 1280.977 ų - Density: 7.519 g/cm³ ## Contents ```cif # generated using pymatgen data_Gd2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.8603 _cell_length_b 10.8604 _cell_length_c 10.8606 _cell_angle_alpha 90.0002 _cell_angle_beta 90.0002 _cell_angle_gamma 89.9999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2O3 _chemical_formula_sum 'Gd32 O48' _cell_volume 1280.9813 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 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 Gd Gd0 1 0.7500 0.2500 0.2500 1 Gd Gd1 1 0.2500 0.2500 0.2500 1 Gd Gd2 1 0.2500 0.7500 0.2500 1 Gd Gd3 1 0.7500 0.7500 0.2500 1 Gd Gd4 1 0.2500 0.7500 0.7500 1 Gd Gd5 1 0.7500 0.7500 0.7500 1 Gd Gd6 1 0.7500 0.2500 0.7500 1 Gd Gd7 1 0.2500 0.2500 0.7500 1 Gd Gd8 1 -0.0000 0.2500 0.9685 1 Gd Gd9 1 0.5315 0.5000 0.2500 1 Gd Gd10 1 0.4685 -0.0000 0.2500 1 Gd Gd11 1 0.2500 0.5316 0.5000 1 Gd Gd12 1 0.7500 0.9685 0.5000 1 Gd Gd13 1 0.0000 0.7500 0.5316 1 Gd Gd14 1 0.5000 0.7500 0.4685 1 Gd Gd15 1 0.0315 0.0000 0.7500 1 Gd Gd16 1 0.0315 0.5000 0.2500 1 Gd Gd17 1 0.2500 0.9685 -0.0000 1 Gd Gd18 1 0.9684 0.0000 0.2500 1 Gd Gd19 1 0.7500 0.5316 -0.0000 1 Gd Gd20 1 0.2500 0.0316 0.5000 1 Gd Gd21 1 0.0000 0.7500 0.0315 1 Gd Gd22 1 0.2500 0.4685 0.0000 1 Gd Gd23 1 0.7500 0.0316 -0.0000 1 Gd Gd24 1 0.5000 0.2500 0.5315 1 Gd Gd25 1 0.5000 0.7500 0.9685 1 Gd Gd26 1 0.7500 0.4685 0.5000 1 Gd Gd27 1 0.9685 0.5000 0.7500 1 Gd Gd28 1 0.5000 0.2500 0.0316 1 Gd Gd29 1 -0.0000 0.2500 0.4685 1 Gd Gd30 1 0.4684 0.5000 0.7500 1 Gd Gd31 1 0.5315 0.0000 0.7500 1 O O32 1 0.8494 0.1205 0.3907 1 O O33 1 0.1093 0.3494 0.1205 1 O O34 1 0.8907 0.1506 0.1205 1 O O35 1 0.1093 0.6506 0.3795 1 O O36 1 0.8907 0.8494 0.3794 1 O O37 1 0.1205 0.1093 0.3494 1 O O38 1 0.8795 0.3907 0.3494 1 O O39 1 0.8494 0.8795 0.1093 1 O O40 1 0.3494 0.6205 0.8907 1 O O41 1 0.6093 0.8494 0.6205 1 O O42 1 0.6093 0.6506 0.1205 1 O O43 1 0.3795 0.3907 0.1506 1 O O44 1 0.6093 0.3494 0.3794 1 O O45 1 0.3907 0.8494 0.1205 1 O O46 1 0.3907 0.1506 0.3795 1 O O47 1 0.6205 0.1093 0.1506 1 O O48 1 0.3794 0.6094 0.3494 1 O O49 1 0.8794 0.1094 0.8494 1 O O50 1 0.1206 0.3907 0.8494 1 O O51 1 0.6506 0.8795 0.8907 1 O O52 1 0.1506 0.8795 0.6093 1 O O53 1 0.1205 0.8907 0.1505 1 O O54 1 0.8795 0.6093 0.1506 1 O O55 1 0.3494 0.1205 0.1093 1 O O56 1 0.3494 0.8795 0.3907 1 O O57 1 0.6506 0.6205 0.3907 1 O O58 1 0.6206 0.8907 0.3494 1 O O59 1 0.1506 0.3795 0.3907 1 O O60 1 0.1506 0.6205 0.1093 1 O O61 1 0.3907 0.6506 0.6205 1 O O62 1 0.6093 0.1506 0.8795 1 O O63 1 0.3907 0.3494 0.8794 1 O O64 1 0.6205 0.6093 0.8494 1 O O65 1 0.3795 0.8907 0.8494 1 O O66 1 0.6205 0.3907 0.6505 1 O O67 1 0.3795 0.1093 0.6506 1 O O68 1 0.6506 0.1205 0.6093 1 O O69 1 0.3494 0.3795 0.6093 1 O O70 1 0.8494 0.6205 0.6093 1 O O71 1 0.8494 0.3795 0.8907 1 O O72 1 0.1506 0.1205 0.8907 1 O O73 1 0.6506 0.3795 0.1093 1 O O74 1 0.8907 0.6506 0.8795 1 O O75 1 0.1093 0.8494 0.8794 1 O O76 1 0.8907 0.3494 0.6205 1 O O77 1 0.1093 0.1506 0.6205 1 O O78 1 0.8795 0.8907 0.6506 1 O O79 1 0.1205 0.6093 0.6506 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/2e481fe5-1594-4ee6-a71e-1ecacc6b2a0c.cif?v=1784132092026 - Over Ouro MCP: `download_asset(id="71021715-e88d-4736-8724-6ecec304592e")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="71021715-e88d-4736-8724-6ecec304592e")`, then pass it as `input_assets={"file": "71021715-e88d-4736-8724-6ecec304592e"}`. - From Python: `ouro.files.retrieve("71021715-e88d-4736-8724-6ecec304592e")`