Computational Material Sample Ontology (CMSO) CMSO is an ontology that aims to describe computational materials science samples (or structures). Initially focusing on the description at the atomic scale. has angle has atom has basis has composition has defect has element has lattice has lattice parameter has length has material has occupancy has position vector has simulation cell has space group has species has structure has unit cell has vector has alternative name has angle alpha has angle beta has angle gamma has chemical symbol has component x has component y has component z has coordination number has element ratio has lattice system has length x has length y has length z has name has number of atoms has repetition x has repetition y has repetition z has space group number has space group symbol has symbol has volume Amorphous Material Angle Atom Atomic Scale Sample Basis Bravais Lattice Chemical Composition Chemical Element Chemical Species Computational Sample Crystal Defect Crystal Structure Crystalline Material Lattice Lattice Angle Lattice Parameter Lattice Vector Length Macroscale Sample Material Mesoscale Sample Microscale Sample Microstructure Molecule Nanoscale Sample Occupancy Position Vector Simulation Cell Simulation Cell Angle Simulation Cell Length Simulation Cell Vector Space Group Structure Unit Cell Vector