Symmetry Analysis of In2Se3

Alloy Theoretic Automated Toolkit (ATAT)
1

I am trying to create random cell of In2Se3 but it does not give me correct symmetry. In2Se3 has primitive cell of 30 atoms. Out of the 18 Se sites, I should have 3 distinct sites. However, when I run the code it gives me 9 distinct sites. This makes my supercell cell size very large with random substitution. I am trying to substitute Te on Se sites.

This is my rndstr.in file:
7.341492 7.341492 19.766375 90 90 120
0.5 -0.867 0.0
0.5 0.867 0.0
0.0 0.0 1.0

0.0102764662879502 0.3463677737399454 0.0008218387650547 In
0.6536322262600546 0.6639086655479848 0.3341558377650518 In
0.3036866129814346 0.3049880766233430 0.4719008337275344 In
0.6963133870185583 0.6950118933766474 0.9719008337275344 In
0.3463677737399454 0.3360913044520127 0.8341558677650542 In
0.6639086655479848 0.0102764662879502 0.1674888527650527 In
0.3360913044520127 0.9897235597120591 0.6674888237650538 In
0.9897235597120591 0.6536322262600546 0.5008218387650547 In
0.9986975523581025 0.3036866129814346 0.6385678777275349 In
0.6950118933766474 0.9986975523581025 0.8052338497275390 In
0.0013024546418945 0.6963133870185583 0.1385678487275502 In
0.3049880766233430 0.0013024546418945 0.3052338497275390 In
0.9716896413933765 0.6571071032083283 0.6349600429725581 Se=.9444444, Te=.0555555
0.3334185917182643 0.9640319097762906 0.4517569926278378 Se=.9444444, Te=.0555555
0.7276089955901522 0.6610929720237264 0.8284762899070188 Se=.9444444, Te=.0555555
0.3693867109419726 0.3334185917182643 0.6184240076278464 Se=.9444444, Te=.0555555
0.6854175218149569 0.0283103806066253 0.3016260439725540 Se=.9444444, Te=.0555555
0.2723909754098347 0.3389070569762724 0.3284762599070235 Se=.9444444, Te=.0555555
0.3428928667916691 0.3145825081850457 0.9682930589725556 Se=.9444444, Te=.0555555
0.9640319097762906 0.6306133180580262 0.2850899786278470 Se=.9444444, Te=.0555555
0.0283103806066253 0.3428928667916691 0.1349600429725581 Se=.9444444, Te=.0555555
0.6610929720237264 0.9334839174335515 0.6618092459070184 Se=.9444444, Te=.0555555
0.0665160825664485 0.7276089955901522 0.9951432739070072 Se=.9444444, Te=.0555555
0.9334839174335515 0.2723909754098347 0.4951432739070215 Se=.9444444, Te=.0555555
0.3145825081850457 0.9716896413933765 0.8016260149725623 Se=.9444444, Te=.0555555
0.0359681012237068 0.3693867109419726 0.7850899786278469 Se=.9444444, Te=.0555555
0.3389070569762724 0.0665160825664485 0.1618092749070173 Se=.9444444, Te=.0555555
0.6665814082817356 0.0359681012237068 0.9517569636278460 Se=.9444444, Te=.0555555
0.6306133180580262 0.6665814082817356 0.1184239846278481 Se=.9444444, Te=.0555555
0.6571071032083283 0.6854175218149569 0.4682930289725531 Se=.9444444, Te=.0555555

Then I run: corrdump -l=rndstr.in -ro -noe -nop -clus -2=6 -3=5.2 -4=5.2
and then mcsqs command.
Any insight into this will be appreciated!

2

I think you specified your unit cell twice. Your 1st line already sets a hexagonal system. The cell on the next 3 lines is expressed in this coordinate system. So your 4 1st lines should be:

7.341492 7.341492 19.766375 90 90 120
1 0 0
0 1 0
0 0 1

When I run with this I get the following rndstrgrp.out file:

7.341492 0.000000 0.000000
-3.670746 6.357919 0.000000
0.000000 0.000000 19.766375
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
-0.000000 -0.000000 1.000000

0.971690 0.657107 0.634960 Se=0.944444,Te=0.055556
0.342893 1.314583 0.968294 Se=0.944444,Te=0.055556
0.657107 -0.314583 1.468294 Se=0.944444,Te=0.055556
1.314583 0.971690 0.801627 Se=0.944444,Te=0.055556
-0.314583 0.028310 1.301627 Se=0.944444,Te=0.055556
0.028310 0.342893 1.134960 Se=0.944444,Te=0.055556

0.333419 0.964032 0.451757 Se=0.944444,Te=0.055556
0.035968 0.369387 0.785091 Se=0.944444,Te=0.055556
0.964032 0.630613 1.285091 Se=0.944444,Te=0.055556
0.369387 0.333419 0.618424 Se=0.944444,Te=0.055556
0.630613 0.666581 1.118424 Se=0.944444,Te=0.055556
0.666581 0.035968 0.951757 Se=0.944444,Te=0.055556

0.727609 0.661093 0.828476 Se=0.944444,Te=0.055556
0.338907 1.066516 1.161810 Se=0.944444,Te=0.055556
0.661093 -0.066516 1.661810 Se=0.944444,Te=0.055556
1.066516 0.727609 0.995143 Se=0.944444,Te=0.055556
-0.066516 0.272391 1.495143 Se=0.944444,Te=0.055556
0.272391 0.338907 1.328476 Se=0.944444,Te=0.055556

0.010276 0.346368 0.000822 In=1.000000
0.653632 0.663909 0.334156 In=1.000000
0.346368 0.336091 0.834156 In=1.000000
0.663909 0.010276 0.167489 In=1.000000
0.336091 0.989724 0.667489 In=1.000000
0.989724 0.653632 0.500822 In=1.000000

0.303687 0.304988 0.471901 In=1.000000
0.695012 0.998699 0.805235 In=1.000000
0.304988 0.001301 1.305235 In=1.000000
0.998699 0.303687 0.638568 In=1.000000
0.001301 0.696313 1.138568 In=1.000000
0.696313 0.695012 0.971901 In=1.000000

Is this perhaps what you wanted?

3

Yes!

Thank You for your answer.