How to enumerate order structures of fluorite A2B2O7

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear professor AVDW:
I want to use the mmaps code for receiving all order structures of fluorite Y2Zr2O7.But when I input two files as below:
lat.in:
5.2 5.2 5.2 90 90 90
1 0 0
0 1 0
0 0 1
0 0 0 Y,Zr
0.25 0.25 0.25 O,Vac
crange.in:
Y = 0.16667
Zr = 0.16667
O = 0.58333
Vac = 0.08333

The target of inputing crange.in file was got a certain concentration of each element.Then I get a error "Maps is already running in this directory. To override this error, type rm maps_is_running". For expressing what I want accurately,the result I want like the attcachment article statement about enumerating the 27 order structures of Ho2Zr2O7.
Please guide a light road for me and thank you so much.

2

Thanks for your reply.
The fluorite A2B2O7 structures in which A- and B-site cations randomly occupy 4a sites and
anions occupy 7/8ths of 8c sites,have no 2 anions sites.
For enumerating all orderd structures of fluorite A2B2O7 ,which codes shoud be shose to model? mmaps or genstr ? But less guide to use the genstr
The attachment reference article show what I want,I hope someone show me the bright way
best regards

3

Then,I changed crange.in file:
-2O+4Zr+3Y<=0.2
-2O+4Zr+3Y>=-0.2

The code keeps running for hours withou outputing the str.out file.

4

If you get that error, then do, as instructed:

rm maps_is_running

This is just a safeguard to avoid having 2 copies of maps running in the same directory.

The statement about the number of ordered structures must be conditional on a certain cell size.

Your lat.in seems wrong. In fluorite, there should be 2 O,Vac sites for each cation site. You have only one.

5

Sorry for the attachment ,I upload it but no display .So the article title is Chemical ordering in substituted fluorite oxides a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La). Please do me a favor download it and help leave the order/disorder quagmire,PLEASE!