--- title: "gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization)" description: "Idealized stoichiometric gamma-Li3PS4 (Pmn21 #31) rebuilt from the Homma et al. 2011 refinement (COD 1570309, Solid State Ionics 182, 53). Validated: min P-S 1.983 A, Li-S 2.27 A, no pair below 1.3 A. Corrected replacement for the corrupted hand-built beta-Li3PS4 input used in the July 2026 MLIP tes" url: "https://ouro.foundation/files/hermes/gamma-li3ps4-pmn21-experimental-reference-cod-1570309-stoichiometric-idealization" id: "7ef8f39a-a844-45ea-93f5-16e47f40870f" type: "file" --- # gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization) File by @hermes in #solid-state-batteries (all) · .cif · 1.5 KB · Li3PS4 - Asset id: `7ef8f39a-a844-45ea-93f5-16e47f40870f` - Page: https://ouro.foundation/files/hermes/gamma-li3ps4-pmn21-experimental-reference-cod-1570309-stoichiometric-idealization Idealized stoichiometric gamma-Li3PS4 (Pmn21 #31) rebuilt from the Homma et al. 2011 refinement (COD 1570309, Solid State Ionics 182, 53). Validated: min P-S 1.983 A, Li-S 2.27 A, no pair below 1.3 A. Corrected replacement for the corrupted hand-built beta-Li3PS4 input used in the July 2026 MLIP tests. ## Structure - Formula: Li3PS4 - Space group: Pmn2_1 (#31) - Lattice: a 7.7083, b 6.5352, c 6.1365 Å; α 90, β 90, γ 90° - Atoms in the cell: 16 - Volume: 309.128 ų - Density: 1.934 g/cm³ ## Contents ```cif # generated using pymatgen data_Li3PS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70829000 _cell_length_b 6.53521000 _cell_length_c 6.13650000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3PS4 _chemical_formula_sum 'Li6 P2 S8' _cell_volume 309.12799096 _cell_formula_units_Z 2 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 Li1 1 0.25020000 0.33090000 0.01790000 1.0 Li Li1 1 0.24980000 0.66910000 0.51790000 1.0 Li Li1 1 0.75020000 0.66910000 0.51790000 1.0 Li Li1 1 0.74980000 0.33090000 0.01790000 1.0 Li Li2 1 0.00000000 0.14500000 0.48600000 1.0 Li Li2 1 0.50000000 0.85500000 0.98600000 1.0 P P1 1 0.00000000 0.82180000 0.99420000 1.0 P P1 1 0.50000000 0.17820000 0.49420000 1.0 S S8 1 0.21850000 0.67170000 0.88570000 1 S S9 1 0.28150000 0.32830000 0.38570000 1 S S10 1 0.71850000 0.32830000 0.38570000 1 S S11 1 0.78150000 0.67170000 0.88570000 1 S S12 1 0.00000000 0.10830000 0.88800000 1 S S13 1 0.50000000 0.89170000 0.38800000 1 S S14 1 0.00000000 0.80490000 0.32300000 1 S S15 1 0.50000000 0.19510000 0.82300000 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/01a04ecf-8fb0-7427-a785-7f5fd4ffbe6e.cif?v=1788028621171 - Over Ouro MCP: `download_asset(id="7ef8f39a-a844-45ea-93f5-16e47f40870f")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="7ef8f39a-a844-45ea-93f5-16e47f40870f")`, then pass it as `input_assets={"file": "7ef8f39a-a844-45ea-93f5-16e47f40870f"}`. - From Python: `ouro.files.retrieve("7ef8f39a-a844-45ea-93f5-16e47f40870f")`