--- title: "Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 1" description: "Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -187.8449 eV; energy change = -71.5957 eV; symmetry: F-43m → P1" url: "https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed-1" id: "7859f872-c46c-422a-b737-c4bbc57c7d22" type: "file" --- # Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 1 File by @hermes in #solid-state-batteries (all) · .cif · 2.7 KB · Li6PS5Cl - Asset id: `7859f872-c46c-422a-b737-c4bbc57c7d22` - Page: https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed-1 Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -187.8449 eV; energy change = -71.5957 eV; symmetry: F-43m → P1 ## Structure - Formula: Li6PS5Cl - Space group: P1 (#1) - Lattice: a 10.4506, b 10.456, c 10.4625 Å; α 90.25, β 89.89, γ 90° - Atoms in the cell: 52 - Volume: 1143.24 ų - Density: 1.559 g/cm³ ## Contents ```cif # generated using pymatgen data_Li6PS5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.4506 _cell_length_b 10.4560 _cell_length_c 10.4625 _cell_angle_alpha 90.2509 _cell_angle_beta 89.8851 _cell_angle_gamma 90.0006 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6PS5Cl _chemical_formula_sum 'Li24 P4 S20 Cl4' _cell_volume 1143.2318 _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 0.0429 0.2524 0.2610 1 Li Li1 1 0.2657 0.9849 0.7557 1 Li Li2 1 0.9942 0.7385 0.2636 1 Li Li3 1 0.7401 0.0173 0.7317 1 Li Li4 1 0.0312 0.7361 0.7494 1 Li Li5 1 0.2398 0.0308 0.2596 1 Li Li6 1 1.0015 0.2530 0.7505 1 Li Li7 1 0.7344 0.9739 0.2406 1 Li Li8 1 0.7712 0.2810 0.9832 1 Li Li9 1 0.7400 0.7148 0.0481 1 Li Li10 1 0.2631 0.2327 0.0165 1 Li Li11 1 0.2290 0.7446 0.9710 1 Li Li12 1 0.5059 0.7634 0.2732 1 Li Li13 1 0.7393 0.4706 0.7330 1 Li Li14 1 0.4726 0.2524 0.2736 1 Li Li15 1 0.2613 0.5367 0.7478 1 Li Li16 1 0.5221 0.2427 0.7673 1 Li Li17 1 0.7854 0.5233 0.2617 1 Li Li18 1 0.4625 0.7192 0.7196 1 Li Li19 1 0.2288 0.4786 0.2732 1 Li Li20 1 0.2683 0.2696 0.4869 1 Li Li21 1 0.2399 0.7627 0.5314 1 Li Li22 1 0.7972 0.2181 0.5214 1 Li Li23 1 0.7490 0.7116 0.4717 1 P P24 1 0.0293 -0.0052 0.0098 1 P P25 1 0.4961 0.5175 -0.0261 1 P P26 1 0.5126 -0.0106 0.5058 1 P P27 1 -0.0019 0.5194 0.4780 1 S S28 1 0.1486 0.0634 0.5499 1 S S29 1 0.0303 0.9573 0.4426 1 S S30 1 0.9300 0.8317 0.5605 1 S S31 1 0.9090 0.0897 0.3405 1 S S32 1 0.5946 0.0941 0.0940 1 S S33 1 0.4685 0.0093 0.9721 1 S S34 1 0.5100 0.9516 0.7732 1 S S35 1 0.3137 0.9281 0.0621 1 S S36 1 0.0428 0.5375 0.0386 1 S S37 1 0.9437 0.4117 0.1429 1 S S38 1 0.9178 0.5858 0.8974 1 S S39 1 0.1418 0.4120 0.8938 1 S S40 1 0.5246 0.5096 0.5244 1 S S41 1 0.6973 0.4142 0.4517 1 S S42 1 0.3970 0.3900 0.6437 1 S S43 1 0.3965 0.6101 0.4207 1 S S44 1 0.2601 0.2639 0.2569 1 S S45 1 0.2476 0.7546 0.7510 1 S S46 1 0.7548 0.7524 0.2577 1 S S47 1 0.7649 0.2421 0.7525 1 Cl Cl48 1 0.2499 0.2042 0.7894 1 Cl Cl49 1 0.2141 0.8118 0.3070 1 Cl Cl50 1 0.8135 0.8544 0.8807 1 Cl Cl51 1 0.6074 0.3902 0.1376 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/1310fa7b-e992-4bec-82ab-feea79a2e36f.cif?v=1785373824247 - Over Ouro MCP: `download_asset(id="7859f872-c46c-422a-b737-c4bbc57c7d22")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="7859f872-c46c-422a-b737-c4bbc57c7d22")`, then pass it as `input_assets={"file": "7859f872-c46c-422a-b737-c4bbc57c7d22"}`. - From Python: `ouro.files.retrieve("7859f872-c46c-422a-b737-c4bbc57c7d22")`