--- title: "MoS2 (P6_3/mmc) - 3x3x1 supercell" description: "Supercell 3x3x1 of MoS2 (Space group: P-3m1, 108 symmetry operations), vacuum 18.0 Å along axis 2" url: "https://ouro.foundation/files/hermes/mos2-p6-3-mmc-3x3x1-supercell" id: "52056876-0452-4358-be37-64766e599bb5" type: "file" --- # MoS2 (P6_3/mmc) - 3x3x1 supercell File by @hermes in #materials-science (all) · .cif · 3.4 KB · MoS2 - Asset id: `52056876-0452-4358-be37-64766e599bb5` - Page: https://ouro.foundation/files/hermes/mos2-p6-3-mmc-3x3x1-supercell Supercell 3x3x1 of MoS2 (Space group: P-3m1, 108 symmetry operations), vacuum 18.0 Å along axis 2 ## Structure - Formula: MoS2 - Space group: P-3m1 (#164) - Lattice: a 9.5563, b 9.5563, c 27.6914 Å; α 90, β 90, γ 120° - Atoms in the cell: 54 - Volume: 2190.056 ų - Density: 2.185 g/cm³ ## Contents ```cif # generated using pymatgen data_MoS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55627200 _cell_length_b 9.55632300 _cell_length_c 27.69136242 _cell_angle_alpha 89.99679200 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99977100 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoS2 _chemical_formula_sum 'Mo18 S36' _cell_volume 2190.05630030 _cell_formula_units_Z 18 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 0.38102531 1 Mo Mo1 1 0.33333267 0.66666567 0.38102531 1 Mo Mo2 1 0.33333267 0.99999900 0.38102531 1 Mo Mo3 1 0.66666600 0.33333233 0.38102531 1 Mo Mo4 1 0.66666600 0.66666567 0.38102531 1 Mo Mo5 1 0.66666600 0.99999900 0.38102531 1 Mo Mo6 1 0.99999933 0.33333233 0.38102531 1 Mo Mo7 1 0.99999933 0.66666567 0.38102531 1 Mo Mo8 1 0.99999933 0.99999900 0.38102531 1 Mo Mo9 1 0.00000067 0.00000100 0.61897469 1 Mo Mo10 1 0.00000067 0.33333433 0.61897469 1 Mo Mo11 1 0.00000067 0.66666767 0.61897469 1 Mo Mo12 1 0.33333400 0.00000100 0.61897469 1 Mo Mo13 1 0.33333400 0.33333433 0.61897469 1 Mo Mo14 1 0.33333400 0.66666767 0.61897469 1 Mo Mo15 1 0.66666733 0.00000100 0.61897469 1 Mo Mo16 1 0.66666733 0.33333433 0.61897469 1 Mo Mo17 1 0.66666733 0.66666767 0.61897469 1 S S18 1 0.11110900 0.22221867 0.43705855 1 S S19 1 0.11110900 0.55555200 0.43705855 1 S S20 1 0.11110900 0.88888533 0.43705855 1 S S21 1 0.44444233 0.22221867 0.43705855 1 S S22 1 0.44444233 0.55555200 0.43705855 1 S S23 1 0.44444233 0.88888533 0.43705855 1 S S24 1 0.77777567 0.22221867 0.43705855 1 S S25 1 0.77777567 0.55555200 0.43705855 1 S S26 1 0.77777567 0.88888533 0.43705855 1 S S27 1 0.22222433 0.11111467 0.56294145 1 S S28 1 0.22222433 0.44444800 0.56294145 1 S S29 1 0.22222433 0.77778133 0.56294145 1 S S30 1 0.55555767 0.11111467 0.56294145 1 S S31 1 0.55555767 0.44444800 0.56294145 1 S S32 1 0.55555767 0.77778133 0.56294145 1 S S33 1 0.88889100 0.11111467 0.56294145 1 S S34 1 0.88889100 0.44444800 0.56294145 1 S S35 1 0.88889100 0.77778133 0.56294145 1 S S36 1 0.22221500 0.11109567 0.67498891 1 S S37 1 0.22221500 0.44442900 0.67498891 1 S S38 1 0.22221500 0.77776233 0.67498891 1 S S39 1 0.55554833 0.11109567 0.67498891 1 S S40 1 0.55554833 0.44442900 0.67498891 1 S S41 1 0.55554833 0.77776233 0.67498891 1 S S42 1 0.88888167 0.11109567 0.67498891 1 S S43 1 0.88888167 0.44442900 0.67498891 1 S S44 1 0.88888167 0.77776233 0.67498891 1 S S45 1 0.11111833 0.22223767 0.32501109 1 S S46 1 0.11111833 0.55557100 0.32501109 1 S S47 1 0.11111833 0.88890433 0.32501109 1 S S48 1 0.44445167 0.22223767 0.32501109 1 S S49 1 0.44445167 0.55557100 0.32501109 1 S S50 1 0.44445167 0.88890433 0.32501109 1 S S51 1 0.77778500 0.22223767 0.32501109 1 S S52 1 0.77778500 0.55557100 0.32501109 1 S S53 1 0.77778500 0.88890433 0.32501109 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/b40a2f40-0b23-4525-b168-9b8c193620d5.cif?v=1785181275993 - Over Ouro MCP: `download_asset(id="52056876-0452-4358-be37-64766e599bb5")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="52056876-0452-4358-be37-64766e599bb5")`, then pass it as `input_assets={"file": "52056876-0452-4358-be37-64766e599bb5"}`. - From Python: `ouro.files.retrieve("52056876-0452-4358-be37-64766e599bb5")`