Data for: "Atomic-scale modelling of organic matter in soil: Adsorption of organic molecules and biopolymers on the hydroxylated alpha-Al2O3 (0001) surface"

Coordinates (xyz format) of adsorption configurations of methanol, methylamine, acetamide, methylacetate, acetic acid, cellulose, chitin, chitosan and pectin on the hydroxylated alpha-Al2O3 (0001) surface. The files with small molecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-221-12L-{molecule}-{number}.xyz", where "221" refers to the 2x2x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the molecule name, and {number} is the number of the adsorption configuration, in the order of stability. The files with biomolecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-661-12L-{molecule}-{label}.xyz", where "661" refers to the 6x6x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the biomolecule name, and {label } is the letter label of the adsorption configuration. The lattice parameters for the 2x2x1 supercell where small molecules were adsorbed are: A 9.575184417 0.000000000 0.000000000 B -4.787592208 8.292352951 0.000000000 C 0.000000000 0.000000000 50.000000000 The lattice parameters for the 6x6x1 supercell where biomolecules were adsorbed are: A 28.725553251 0.000000000 0.000000000 B -14.362776624 24.877058853 0.000000000 C 0.000000000 0.000000000 50.000000000