Example

Simple input data file (.zdat)

$Ge9 rotation analysis
9 0
c 4
BEHLOQ
Ge2    25.05753   17.90064   15.10444
Ge5    24.55283   20.39220   13.65426
Ge3    22.93143   16.75130   13.88961
Ge1    22.77389   19.09191   15.02517
Ge8    25.39808   16.13914   13.16510
Ge9    26.22494   18.55152   12.87217
Ge4    22.43074   19.19254   12.44356
Ge6    24.67853   19.59012   11.11344
Ge7    23.82786   17.18736   11.46072
BEHLUW
Ge2     6.07390    8.45936   14.02226
Ge5     8.83888    8.96150   14.18831
Ge3     6.15319    9.10288   11.33143
Ge1     7.14830   10.62999   13.14511
Ge8     5.85402    6.63872   12.18891
Ge9     7.86582    6.52045   13.78435
Ge4     8.88800    9.59116   11.54514
Ge6     9.90916    7.34901   12.47335
Ge7     7.92895    7.26098   10.83291

Output file (.ztab)

Ge9 rotation analysis
3D Rotation Measures C 4 Group

STRUCTURE         MEASURE
 BEHLOQ     ,     0.58207
 BEHLUW     ,     0.69466

Input file with keywords:

$ ML4 Structures with d6 configuration %label
%multi 8
4 1
c 3
CIWQUU
Fe    5.51829   -1.68040   22.81703
N     6.78978   -3.22298   23.08474
N     6.27712   -0.12712   21.76775
N     4.24692   -3.22298   22.54931
N     4.75958   -0.12712   23.86630

In this example, the program searches for the best eight \(C_3\) axis and compares only atoms with the same label.

Output file (.zout2):

ML4 Structures with d6 configuration

************************************************
CIWQUU

 6.52709   6.52709   6.52709   6.52709   6.52709

-0.74666   0.74666  -0.33021   0.33021  -0.33021
-0.57751   0.57751  -0.57719   0.57719   0.57719
-0.33012   0.33012   0.74687  -0.74687   0.74687

 6.52709   6.52709   6.52709

 0.33021  -0.74666   0.74666
-0.57719   0.57751  -0.57751
-0.74687  -0.33012   0.33012

The .zout2 file contains the 8 lowest \(C_3\) measures with the corresponding axis orientations.