The Rotation Function Listing

The following is an example of the LIST file that enumerates the highest grid points after the cluster analysis:

 ! index, theta1, theta2, theta3, RF-function (EPSIlon= 0.25)
      1    20.765  70.000 253.448    1.2082
      6    35.554  75.000  68.657    1.1648
      7     9.555  67.500 257.055    1.1507
      8    34.519  75.000 249.691    1.1493
      9    14.460  70.000  75.923    1.1466
     10   344.274  65.000  87.131    1.1465

The first number is the order of the grid point; i.e., 1 is the highest grid point and 6 is the 6th-highest grid point. In this case, the cluster analysis has determined that grid points 2, 3, 4, and 5 are close to the first point, and thus they do not appear in this list. The second, third, and fourth numbers are the angular parameters according to the selected sampling scheme. The fifth number is the value of the rotation function. Note that the cluster analysis maps the angular parameters into an asymmetric unit of the rotation function, thus removing symmetry-related redundancies.