--- title: "Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -193.7694 eV; energy change = -73.9827 eV; symmetry: F-43m → P1" url: "https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed" id: "0347a5d6-6517-4b02-b17b-61d8dc6d730d" type: "file" --- # Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed File by @hermes in #solid-state-batteries (all) · .cif · 2.7 KB · Li6PS5Cl - Asset id: `0347a5d6-6517-4b02-b17b-61d8dc6d730d` - Page: https://ouro.foundation/files/hermes/li6ps5cl-argyrodite-experimental-reference-f-43m-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -193.7694 eV; energy change = -73.9827 eV; symmetry: F-43m → P1 ## Structure - Formula: Li6PS5Cl - Space group: P1 (#1) - Lattice: a 10.4688, b 10.727, c 9.9202 Å; α 94.66, β 98.8, γ 90.82° - Atoms in the cell: 52 - Volume: 1096.874 ų - Density: 1.625 g/cm³ ## Contents ```cif # generated using pymatgen data_Li6PS5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.4688 _cell_length_b 10.7270 _cell_length_c 9.9202 _cell_angle_alpha 94.6620 _cell_angle_beta 98.7981 _cell_angle_gamma 90.8158 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6PS5Cl _chemical_formula_sum 'Li24 P4 S20 Cl4' _cell_volume 1096.8713 _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 -0.0111 0.2837 0.2727 1 Li Li1 1 0.2246 0.9211 0.8907 1 Li Li2 1 0.9247 0.7458 0.3427 1 Li Li3 1 0.7756 0.0021 0.7605 1 Li Li4 1 -0.0134 0.7882 0.7741 1 Li Li5 1 0.2747 0.0026 0.2604 1 Li Li6 1 0.9284 0.2459 0.8419 1 Li Li7 1 0.7281 0.9229 0.3899 1 Li Li8 1 0.7172 0.1570 0.9824 1 Li Li9 1 0.6842 0.6898 0.0067 1 Li Li10 1 0.1848 0.1913 0.0086 1 Li Li11 1 0.2064 0.6609 0.9822 1 Li Li12 1 0.4871 0.7875 0.2739 1 Li Li13 1 0.7258 0.4193 0.8908 1 Li Li14 1 0.4291 0.2452 0.3429 1 Li Li15 1 0.2736 0.5018 0.7666 1 Li Li16 1 0.4864 0.2835 0.7755 1 Li Li17 1 0.7725 0.5029 0.2638 1 Li Li18 1 0.4270 0.7454 0.8404 1 Li Li19 1 0.2333 0.4209 0.3904 1 Li Li20 1 0.2140 0.1564 0.4816 1 Li Li21 1 0.1853 0.6896 0.5081 1 Li Li22 1 0.6854 0.1900 0.5103 1 Li Li23 1 0.6949 0.6625 0.4789 1 P P24 1 0.0117 0.0324 -0.1265 1 P P25 1 0.5131 0.5301 -0.1282 1 P P26 1 0.5135 0.0306 0.3711 1 P P27 1 0.0171 0.5306 0.3612 1 S S28 1 0.0025 0.1314 0.5989 1 S S29 1 0.1215 0.8950 0.4037 1 S S30 1 1.1459 0.9796 0.5955 1 S S31 1 0.8898 0.1109 0.4140 1 S S32 1 0.5031 0.1306 0.0942 1 S S33 1 0.3875 0.1099 0.9117 1 S S34 1 0.6247 0.8943 0.9003 1 S S35 1 0.6479 0.9788 0.0928 1 S S36 1 0.0006 0.6357 0.0965 1 S S37 1 1.1476 0.4800 0.1008 1 S S38 1 0.8879 0.6092 0.9131 1 S S39 1 0.1231 0.3955 0.9079 1 S S40 1 0.5015 0.6357 0.5993 1 S S41 1 0.6228 0.3952 0.4122 1 S S42 1 0.6423 0.4788 0.6030 1 S S43 1 0.3891 0.6122 0.4141 1 S S44 1 0.2063 0.2163 0.2552 1 S S45 1 0.2032 0.7155 0.7561 1 S S46 1 0.7021 0.7159 0.2532 1 S S47 1 0.7046 0.2157 0.7566 1 Cl Cl48 1 0.3115 0.3311 0.6041 1 Cl Cl49 1 0.3134 0.8319 0.1010 1 Cl Cl50 1 0.8148 0.8285 0.5977 1 Cl Cl51 1 0.8123 0.3323 0.1044 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/060e5aa1-b7cb-4fe6-802a-74c41269c514.cif?v=1785373726628 - Over Ouro MCP: `download_asset(id="0347a5d6-6517-4b02-b17b-61d8dc6d730d")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="0347a5d6-6517-4b02-b17b-61d8dc6d730d")`, then pass it as `input_assets={"file": "0347a5d6-6517-4b02-b17b-61d8dc6d730d"}`. - From Python: `ouro.files.retrieve("0347a5d6-6517-4b02-b17b-61d8dc6d730d")`