| 摘要 |
<p>PROBLEM TO BE SOLVED: To make easy and efficient the generation of coordinate data on model atoms constituting a crystal body by generating atom positions in the cube circumscribed in the sphere circumscribed in a rectangular prism having a specific surface azimuth and rotating it by the surface azimuth. SOLUTION: A parameter input means 21 stores parameters of a crystal size, a lattice constant, etc., from an input device 1. A position generation are calculating means 22 finds the sphere circumscribed in a crystal from the crystal size by referring to a crystal size storage part 31 and a lattice constant storage part 32 and calculates the cube containing this sphere. The repetition number of unit lattices is found from the lattice constant and cube to calculate a position generation area. An atom position generating means 24 sets a lattice in the position generation area so that the plane (001) of the crystal is parallel to an xy plane, and generates atom positions. A rotational conversion means 25 rotates the atom positions according to a previously set rotational conversion matrix. An in-area decision means 26 stores and outputs the atom positions only when deciding that the rotated atom positions are put in the crystal.</p> |
