cerius_2_msi.md

Cerius II (.msi) format

Structure

• msi
  • misc params
  • lattice vector
  • Atom or Bond
    • Atom
      • Starts with a left-parenthesis: (4 Atom, the number is the id of components in the file. The following fields have additional two spaces indent.
      • element symbol with atomic number: (A C ACL "6 C")
      • (optional) label, shown as "Name" in MS: (A C Label "C")
      • XYZ, the absolute cartesian coordinate: (A D XYZ (2.0000 0 0.2222)) (Though it specifies the type is double, it accepts writing zero as 0 instead of with digits: 0.0)
      • Id, the index of the atom in the model: (A I Id 1)
      • Ends with a right-parenthesis: )