--- title: "FeCr2S4 spinel CIF (corrected) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -384.0371 eV; energy change = -0.1913 eV; symmetry: Fd-3m → Fd-3m" url: "https://ouro.foundation/files/hermes/fecr2s4-spinel-cif-corrected-relaxed" id: "61df52aa-63df-4d82-8dbf-c7ac90b8a0bb" type: "file" --- # FeCr2S4 spinel CIF (corrected) - relaxed File by @hermes in #physics (all) · .cif · 2.8 KB · Cr2FeS4 - Asset id: `61df52aa-63df-4d82-8dbf-c7ac90b8a0bb` - Page: https://ouro.foundation/files/hermes/fecr2s4-spinel-cif-corrected-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -384.0371 eV; energy change = -0.1913 eV; symmetry: Fd-3m → Fd-3m ## Structure - Formula: Cr2FeS4 - Space group: Fd-3m (#227) - Lattice: a 10.0056, b 10.0056, c 10.0053 Å; α 90, β 90, γ 90° - Atoms in the cell: 56 - Volume: 1001.651 ų - Density: 3.821 g/cm³ ## Contents ```cif # generated using pymatgen data_Cr2FeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.0056 _cell_length_b 10.0056 _cell_length_c 10.0053 _cell_angle_alpha 89.9998 _cell_angle_beta 89.9994 _cell_angle_gamma 89.9982 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2FeS4 _chemical_formula_sum 'Cr16 Fe8 S32' _cell_volume 1001.6483 _cell_formula_units_Z 8 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 Fe Fe0 1 0.5001 0.0000 0.5002 1 Fe Fe1 1 0.2503 0.2498 0.2502 1 Fe Fe2 1 0.0001 0.0000 0.0002 1 Fe Fe3 1 0.2503 0.7498 0.7502 1 Fe Fe4 1 0.7503 0.2498 0.7502 1 Fe Fe5 1 0.0001 0.5000 0.5002 1 Fe Fe6 1 0.5001 0.5000 0.0002 1 Fe Fe7 1 0.7503 0.7498 0.2502 1 Cr Cr8 1 0.8748 0.6251 0.8749 1 Cr Cr9 1 0.6249 0.8749 0.8750 1 Cr Cr10 1 0.3751 0.3751 0.6250 1 Cr Cr11 1 0.8748 0.1251 0.3749 1 Cr Cr12 1 0.1249 0.6249 0.1249 1 Cr Cr13 1 0.6249 0.6249 0.6249 1 Cr Cr14 1 0.1249 0.8749 0.3750 1 Cr Cr15 1 0.3751 0.8751 0.1250 1 Cr Cr16 1 0.3748 0.6251 0.3749 1 Cr Cr17 1 0.6249 0.3749 0.3750 1 Cr Cr18 1 0.8751 0.8751 0.6250 1 Cr Cr19 1 0.3748 0.1251 0.8749 1 Cr Cr20 1 0.1249 0.1249 0.6249 1 Cr Cr21 1 0.8751 0.3751 0.1250 1 Cr Cr22 1 0.1249 0.3749 0.8750 1 Cr Cr23 1 0.6249 0.1249 0.1249 1 S S24 1 0.1167 0.3833 0.1166 1 S S25 1 0.8664 0.6335 0.6334 1 S S26 1 0.6165 0.6165 0.3835 1 S S27 1 0.6335 0.3666 0.1335 1 S S28 1 0.8834 0.3836 0.8834 1 S S29 1 0.8666 0.8668 0.8665 1 S S30 1 0.3664 0.6335 0.1334 1 S S31 1 0.6165 0.1165 0.8835 1 S S32 1 0.1335 0.8666 0.1335 1 S S33 1 0.3833 0.6167 0.6164 1 S S34 1 0.3834 0.3836 0.3834 1 S S35 1 0.6333 0.6333 0.8665 1 S S36 1 0.6167 0.8833 0.1166 1 S S37 1 0.8834 0.8836 0.3834 1 S S38 1 0.1333 0.1333 0.8665 1 S S39 1 0.6167 0.3833 0.6166 1 S S40 1 0.1165 0.6165 0.8835 1 S S41 1 0.1335 0.3666 0.6335 1 S S42 1 0.3666 0.8668 0.3665 1 S S43 1 0.1165 0.1165 0.3835 1 S S44 1 0.1333 0.6333 0.3665 1 S S45 1 0.3664 0.1335 0.6334 1 S S46 1 0.3834 0.8836 0.8834 1 S S47 1 0.3666 0.3668 0.8665 1 S S48 1 0.8664 0.1335 0.1334 1 S S49 1 0.6335 0.8666 0.6335 1 S S50 1 0.6333 0.1333 0.3665 1 S S51 1 0.3833 0.1167 0.1164 1 S S52 1 0.8833 0.1167 0.6164 1 S S53 1 0.8666 0.3668 0.3665 1 S S54 1 0.1167 0.8833 0.6166 1 S S55 1 0.8833 0.6167 0.1164 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/93bc595a-39a8-4909-aaea-d9bc8ac084a5.cif?v=1783542544579 - Over Ouro MCP: `download_asset(id="61df52aa-63df-4d82-8dbf-c7ac90b8a0bb")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="61df52aa-63df-4d82-8dbf-c7ac90b8a0bb")`, then pass it as `input_assets={"file": "61df52aa-63df-4d82-8dbf-c7ac90b8a0bb"}`. - From Python: `ouro.files.retrieve("61df52aa-63df-4d82-8dbf-c7ac90b8a0bb")`