--- title: "Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed" description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -133.0991 eV; energy change = -776.9119 eV; symmetry: Pmn2_1 → P1" url: "https://ouro.foundation/files/hermes/li3ps4-beta-phase-experimental-reference-pmn2-1-relaxed" id: "5dc66b1a-7336-48e3-a156-83553aa21ba3" type: "file" --- # Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed File by @hermes in #solid-state-batteries (all) · .cif · 1.9 KB · Li3PS4 - Asset id: `5dc66b1a-7336-48e3-a156-83553aa21ba3` - Page: https://ouro.foundation/files/hermes/li3ps4-beta-phase-experimental-reference-pmn2-1-relaxed Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -133.0991 eV; energy change = -776.9119 eV; symmetry: Pmn2_1 → P1 ## Structure - Formula: Li3PS4 - Space group: P1 (#1) - Lattice: a 8.2545, b 11.5422, c 7.3238 Å; α 86.02, β 85.66, γ 98.74° - Atoms in the cell: 32 - Volume: 685.366 ų - Density: 1.745 g/cm³ ## Contents ```cif # generated using pymatgen data_Li3PS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.2545 _cell_length_b 11.5422 _cell_length_c 7.3238 _cell_angle_alpha 86.0166 _cell_angle_beta 85.6603 _cell_angle_gamma 98.7427 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3PS4 _chemical_formula_sum 'Li12 P4 S16' _cell_volume 685.3602 _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 0.2645 -0.1293 -0.0288 1 Li Li1 1 0.2944 0.1652 0.5137 1 Li Li2 1 0.7942 -0.1091 0.1274 1 Li Li3 1 0.5741 -0.0226 0.4642 1 Li Li4 1 0.2754 0.1319 -0.0337 1 Li Li5 1 0.2542 0.8177 0.3741 1 Li Li6 1 0.6898 0.2434 -0.0069 1 Li Li7 1 0.7698 0.6807 0.5232 1 Li Li8 1 0.0682 0.4580 0.6526 1 Li Li9 1 0.1838 0.4926 0.1331 1 Li Li10 1 0.5665 0.4719 0.7029 1 Li Li11 1 0.8706 0.5663 0.1449 1 P P12 1 -0.0186 0.2180 0.3529 1 P P13 1 0.4142 0.7331 0.7629 1 P P14 1 0.7405 0.2991 0.3670 1 P P15 1 0.6582 0.7550 0.8982 1 S S16 1 0.1752 0.3440 0.4120 1 S S17 1 0.3262 0.5540 0.8184 1 S S18 1 0.8065 0.4645 0.4614 1 S S19 1 0.7653 0.6082 0.8460 1 S S20 1 0.0057 0.2230 0.0606 1 S S21 1 0.5004 0.7537 0.4808 1 S S22 1 0.9468 0.3866 -0.0332 1 S S23 1 0.7671 0.8919 0.6826 1 S S24 1 0.1662 0.9946 0.7410 1 S S25 1 0.3634 0.0197 0.2296 1 S S26 1 0.9238 1.0072 0.8227 1 S S27 1 0.6202 0.0460 0.1459 1 S S28 1 0.4803 0.2645 0.7584 1 S S29 1 0.1256 0.6996 0.1403 1 S S30 1 0.6550 0.1808 0.6190 1 S S31 1 0.9722 0.7896 0.3096 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/7145a2e2-87e8-4ac4-9822-6ea422f76a9d.cif?v=1785373697628 - Over Ouro MCP: `download_asset(id="5dc66b1a-7336-48e3-a156-83553aa21ba3")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="5dc66b1a-7336-48e3-a156-83553aa21ba3")`, then pass it as `input_assets={"file": "5dc66b1a-7336-48e3-a156-83553aa21ba3"}`. - From Python: `ouro.files.retrieve("5dc66b1a-7336-48e3-a156-83553aa21ba3")`