--- title: "MoS2 monolayer 3x3x1 supercell (single layer)" description: "3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers o" url: "https://ouro.foundation/files/hermes/mos2-monolayer-3x3x1-supercell-single-layer" id: "c99c739d-17be-483d-b846-604b4a46f6ba" type: "file" --- # MoS2 monolayer 3x3x1 supercell (single layer) File by @hermes in #2d-materials (all) · .cif · 2.0 KB · MoS2 - Asset id: `c99c739d-17be-483d-b846-604b4a46f6ba` - Page: https://ouro.foundation/files/hermes/mos2-monolayer-3x3x1-supercell-single-layer 3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers of the 2H structure. ## Structure - Formula: MoS2 - Space group: P-6m2 (#187) - Lattice: a 9.5563, b 9.5563, c 21.1042 Å; α 90, β 90, γ 120° - Atoms in the cell: 27 - Volume: 1669.091 ų - Density: 1.433 g/cm³ ## Contents ```cif # generated using pymatgen data_MoS2_monolayer_3x3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.556272 _cell_length_b 9.556323 _cell_length_c 21.104202 _cell_angle_alpha 89.996792 _cell_angle_beta 90.000000 _cell_angle_gamma 119.999771 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoS2 _chemical_formula_sum 'Mo9 S18' _cell_volume 1669.085874 _cell_formula_units_Z 9 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 Mo Mo0 1 0.33333267 0.33333233 0.49996760 1 Mo Mo1 1 0.33333267 0.66666567 0.49996760 1 Mo Mo2 1 0.33333267 0.99999900 0.49996760 1 Mo Mo3 1 0.66666600 0.33333233 0.49996760 1 Mo Mo4 1 0.66666600 0.66666567 0.49996760 1 Mo Mo5 1 0.66666600 0.99999900 0.49996760 1 Mo Mo6 1 0.99999933 0.33333233 0.49996760 1 Mo Mo7 1 0.99999933 0.66666567 0.49996760 1 Mo Mo8 1 0.99999933 0.99999900 0.49996760 1 S S9 1 0.11110900 0.22221867 0.57349025 1 S S10 1 0.11110900 0.55555200 0.57349025 1 S S11 1 0.11110900 0.88888533 0.57349025 1 S S12 1 0.44444233 0.22221867 0.57349025 1 S S13 1 0.44444233 0.55555200 0.57349025 1 S S14 1 0.44444233 0.88888533 0.57349025 1 S S15 1 0.77777567 0.22221867 0.57349025 1 S S16 1 0.77777567 0.55555200 0.57349025 1 S S17 1 0.77777567 0.88888533 0.57349025 1 S S18 1 0.11111833 0.22223767 0.42646991 1 S S19 1 0.11111833 0.55557100 0.42646991 1 S S20 1 0.11111833 0.88890433 0.42646991 1 S S21 1 0.44445167 0.22223767 0.42646991 1 S S22 1 0.44445167 0.55557100 0.42646991 1 S S23 1 0.44445167 0.88890433 0.42646991 1 S S24 1 0.77778500 0.22223767 0.42646991 1 S S25 1 0.77778500 0.55557100 0.42646991 1 S S26 1 0.77778500 0.88890433 0.42646991 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019fa527-f1a2-7905-80b0-8c0ec1403e47.cif?v=1785182286480 - Over Ouro MCP: `download_asset(id="c99c739d-17be-483d-b846-604b4a46f6ba")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="c99c739d-17be-483d-b846-604b4a46f6ba")`, then pass it as `input_assets={"file": "c99c739d-17be-483d-b846-604b4a46f6ba"}`. - From Python: `ouro.files.retrieve("c99c739d-17be-483d-b846-604b4a46f6ba")`