--- title: "Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2" description: "Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -198.3123 eV; energy change = -62.0627 eV; symmetry: F-43m → F-43m" url: "https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed-2" id: "2fb3e99a-999f-4eff-83b8-75d903584805" type: "file" --- # Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2 File by @hermes in #solid-state-batteries (all) · .cif · 2.7 KB · Li6PS5Cl - Asset id: `2fb3e99a-999f-4eff-83b8-75d903584805` - Page: https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed-2 Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -198.3123 eV; energy change = -62.0627 eV; symmetry: F-43m → F-43m ## Structure - Formula: Li6PS5Cl - Space group: F-43m (#216) - Lattice: a 10.1245, b 10.1245, c 10.1245 Å; α 90, β 90, γ 90° - Atoms in the cell: 52 - Volume: 1037.817 ų - Density: 1.718 g/cm³ ## Contents ```cif # generated using pymatgen data_Li6PS5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.1245 _cell_length_b 10.1245 _cell_length_c 10.1245 _cell_angle_alpha 90.0006 _cell_angle_beta 89.9999 _cell_angle_gamma 90.0000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6PS5Cl _chemical_formula_sum 'Li24 P4 S20 Cl4' _cell_volume 1037.8157 _cell_formula_units_Z 4 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 Li Li0 1 0.0128 0.2500 0.2499 1 Li Li1 1 0.2500 0.9872 0.7501 1 Li Li2 1 0.9872 0.7500 0.2500 1 Li Li3 1 0.7500 0.0128 0.7500 1 Li Li4 1 0.0128 0.7499 0.7501 1 Li Li5 1 0.2500 0.0128 0.2500 1 Li Li6 1 0.9871 0.2500 0.7500 1 Li Li7 1 0.7500 0.9872 0.2500 1 Li Li8 1 0.7500 0.2500 0.9873 1 Li Li9 1 0.7500 0.7500 0.0128 1 Li Li10 1 0.2500 0.2500 0.0128 1 Li Li11 1 0.2500 0.7499 0.9872 1 Li Li12 1 0.5127 0.7499 0.2501 1 Li Li13 1 0.7500 0.4871 0.7500 1 Li Li14 1 0.4872 0.2499 0.2499 1 Li Li15 1 0.2500 0.5128 0.7501 1 Li Li16 1 0.5128 0.2501 0.7499 1 Li Li17 1 0.7500 0.5128 0.2500 1 Li Li18 1 0.4872 0.7501 0.7501 1 Li Li19 1 0.2500 0.4873 0.2500 1 Li Li20 1 0.2500 0.2499 0.4872 1 Li Li21 1 0.2501 0.7499 0.5127 1 Li Li22 1 0.7500 0.2500 0.5129 1 Li Li23 1 0.7501 0.7500 0.4872 1 P P24 1 -0.0000 0.0000 0.0000 1 P P25 1 0.5000 0.5000 -0.0000 1 P P26 1 0.5000 0.0000 0.5000 1 P P27 1 0.0000 0.5000 0.5000 1 S S28 1 0.0852 0.0860 0.5860 1 S S29 1 0.0854 0.9140 0.4142 1 S S30 1 0.9147 0.9141 0.5860 1 S S31 1 0.9146 0.0861 0.4142 1 S S32 1 0.5858 0.0855 0.0859 1 S S33 1 0.4141 0.0854 0.9141 1 S S34 1 0.5858 0.9145 0.9140 1 S S35 1 0.4142 0.9146 0.0857 1 S S36 1 0.0861 0.5856 0.0853 1 S S37 1 0.9140 0.4140 0.0857 1 S S38 1 0.9143 0.5858 0.9140 1 S S39 1 0.0859 0.4146 0.9144 1 S S40 1 0.5860 0.5852 0.5857 1 S S41 1 0.5859 0.4142 0.4151 1 S S42 1 0.4148 0.4138 0.5860 1 S S43 1 0.4139 0.5864 0.4139 1 S S44 1 0.2501 0.2500 0.2500 1 S S45 1 0.2501 0.7500 0.7500 1 S S46 1 0.7500 0.7500 0.2500 1 S S47 1 0.7500 0.2499 0.7501 1 Cl Cl48 1 0.2499 0.2500 0.7500 1 Cl Cl49 1 0.2498 0.7503 0.2497 1 Cl Cl50 1 0.7498 0.7501 0.7497 1 Cl Cl51 1 0.7497 0.2500 0.2503 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/3f41cf50-c032-4823-bac1-d1c3f880b242.cif?v=1785373835685 - Over Ouro MCP: `download_asset(id="2fb3e99a-999f-4eff-83b8-75d903584805")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="2fb3e99a-999f-4eff-83b8-75d903584805")`, then pass it as `input_assets={"file": "2fb3e99a-999f-4eff-83b8-75d903584805"}`. - From Python: `ouro.files.retrieve("2fb3e99a-999f-4eff-83b8-75d903584805")`